------- MgFeGe.scf0 -------- --------- :ITE013: 13. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42230E+00 :EFG001: EFG = 0.33037 *10**21 V / m**2 V20 TOT/SRF= 0.28611 0.02272 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16519 0.00000 0.00000 -0.16519 0.00000 0.00000 0.00000 -0.16519 0.00000 0.00000 -0.16519 0.00000 0.00000 0.00000 0.33037 0.00000 0.00000 0.33037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24297E+00 :EFG002: EFG = -2.14941 *10**21 V / m**2 V20 TOT/SRF= -1.86144 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07470 0.00000 0.00000 1.07470 0.00000 0.00000 0.00000 1.07470 0.00000 0.00000 1.07470 0.00000 0.00000 0.00000 -2.14941 0.00000 0.00000 -2.14941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43306E+00 :EFG003: EFG = -1.12312 *10**21 V / m**2 V20 TOT/SRF= -0.97265 -0.02388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 -1.12312 0.00000 0.00000 -1.12312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.407 0.000 0.000 98.407 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.394 0.000 0.000 -132.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129487E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129487E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228330E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881323E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881323E-02 :DEN : DENSITY INTEGRALS = -6085.402093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52193 -0.45940 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02739 0.52193 -0.54932 v5,v5c,v5x -1.21431 -0.45940 -0.75491 :VZERY:v0,v0c,v0x -0.70625 0.00000 -0.70625 v5,v5c,v5x -0.70625 0.00000 -0.70625 :VZERX:v0,v0c,v0x 0.00116 0.69831 -0.69715 v5,v5c,v5x 0.00116 0.69831 -0.69715 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5015 E(BOTTOM)= -3.529 E(TOP)= -3.474 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989960 -5.0989614 -3.5008994 -3.5008994 -3.4948043 :EIG00006: -3.4948043 -3.4935392 -3.4922045 -2.6567658 -2.6567658 :EIG00011: -2.6565468 -2.6565468 -2.6542534 -2.6539602 -1.2932903 :EIG00016: -1.2931059 -1.2926088 -1.2923369 -1.2920911 -1.2920911 :EIG00021: -1.2917460 -1.2917460 -1.2911729 -1.2911165 -0.3411983 :EIG00026: -0.1913184 0.0510277 0.1600790 0.2189930 0.2189930 :EIG00031: 0.2358561 0.3179625 0.3262128 0.3262128 0.3339132 :EIG00036: 0.3929109 0.4068484 0.4068484 0.4349490 0.5387919 :EIG00041: 0.6563025 0.6795305 0.6795305 0.7230482 0.7354511 :EIG00046: 0.8016623 0.8206898 0.8206898 0.9996881 1.0036116 :EIG00051: 1.0962821 1.1740196 1.1740196 1.2266494 1.2310400 :EIG00056: 1.3162972 1.3192198 1.3192198 1.5213012 1.5213012 :EIG00061: 1.5233715 1.5233715 1.5713658 1.6141356 1.6514145 :EIG00066: 1.6514145 1.6726049 1.7210079 1.7272548 1.8540009 :EIG00071: 1.9640235 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181665 0.243547 2.00000000 :BAN00031: 31 0.221865 0.268139 2.00000000 :BAN00032: 32 0.235441 0.333503 2.00000000 :BAN00033: 33 0.265095 0.333503 2.00000000 :BAN00034: 34 0.272957 0.347279 2.00000000 :BAN00035: 35 0.287125 0.375956 2.00000000 :BAN00036: 36 0.298724 0.392915 1.93034230 :BAN00037: 37 0.337909 0.422603 1.89647083 :BAN00038: 38 0.338384 0.429362 1.87007734 :BAN00039: 39 0.368481 0.524014 0.19813010 :BAN00040: 40 0.369049 0.554629 0.10497944 :BAN00041: 41 0.439219 0.662260 0.00000000 :BAN00042: 42 0.439262 0.679563 0.00000000 :BAN00043: 43 0.601277 0.820721 0.00000000 :BAN00044: 44 0.605488 0.839647 0.00000000 :BAN00045: 45 0.631481 0.911707 0.00000000 Energy to separate low and high energystates: -0.00631 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88710 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48388 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.217141 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4450 6.5104 6.2303 0.0253 2.1594 4.3510 0.0000 1.2952 1.2310 1.2375 2.4666 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1569 -0.2532 6.0913 -3.4420 0.0160 -0.4841 0.0044 -0.6587 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2881 0.1772 0.4190 0.2136 6.2143 0.3257 0.0210 0.2641 :VZZ001: EFG INSIDE SPHERE 1 = 0.426610 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.129101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0038 1.1368 9.9772 0.0092 0.3894 0.7474 0.0000 1.9973 1.9978 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6605 -0.2146 0.0684 -0.2053 9.9192 -1.2919 0.0002 -2.0412 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3434 0.1409 1.0684 0.2174 0.0580 0.3058 0.0089 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.226028 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.882581 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3781 6.3787 0.1083 0.0146 2.1465 4.2322 0.0000 0.0265 0.0310 0.0131 0.0377 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1288 -4.8023 6.0420 -2.6358 0.0090 -0.2586 0.0015 -0.4297 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2493 0.1888 0.3367 0.2246 0.0993 0.2589 0.0131 0.2612 :VZZ003: EFG INSIDE SPHERE 3 = -1.106094 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296593027 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.927613818 = 26.1383589555 sum_i Sigma_oo(i)*n(i)/2= 81.6970720253 *n/2= 81.5737977543 :EORB -0.682976501342 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398163364 Ry :2S 001: 2S -59.324753559 Ry :2PP001: 2P* -51.026756792 Ry :2P 001: 2P -50.109351215 Ry :3S 001: 3S -5.990380127 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.400 0.000 0.000 -83.400 :1S 002: 1S -804.518595496 Ry :2S 002: 2S -99.917431285 Ry :2PP002: 2P* -88.775737437 Ry :2P 002: 2P -86.433205555 Ry :3S 002: 3S -11.515338997 Ry :3PP002: 3P* -7.842871405 Ry :3P 002: 3P -7.528623735 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.554 0.000 0.000 44.554 :1S 003: 1S -91.802620887 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.076387 0.000000 14883.189414 14889.265800 :RTO002: 2 27.442543 0.000000 31233.449521 31260.892064 :RTO003: 3 71.074816 0.000000 1081.934454 1153.009270 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5422869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2165111 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1278990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8825815 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5292670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2332749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234711 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786205 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0117378 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0040201 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0037776 :DIS : CHARGE DISTANCE ( 0.0117378 for atom 1 spin 1) 0.0065118 :BIG check (qbig,qrms,qtot) 0.391D-02 0.529D-02 0.651D-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 5.42164 DISTAN 0.0017260 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0031259 :REDuction and DMIX in Broyd: 1.0871 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5296857 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2328558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235818 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787195 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.401704 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.007 0.000 0.000 15.007 partial forces :FOR003: 3.ATOM 87.840 0.000 0.000 -87.840 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.007 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.840 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.007000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.840000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE014: 14. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42196E+00 :EFG001: EFG = 0.33304 *10**21 V / m**2 V20 TOT/SRF= 0.28842 0.02238 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16652 0.00000 0.00000 -0.16652 0.00000 0.00000 0.00000 -0.16652 0.00000 0.00000 -0.16652 0.00000 0.00000 0.00000 0.33304 0.00000 0.00000 0.33304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24298E+00 :EFG002: EFG = -2.15134 *10**21 V / m**2 V20 TOT/SRF= -1.86312 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07567 0.00000 0.00000 1.07567 0.00000 0.00000 0.00000 1.07567 0.00000 0.00000 1.07567 0.00000 0.00000 0.00000 -2.15134 0.00000 0.00000 -2.15134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43323E+00 :EFG003: EFG = -1.12263 *10**21 V / m**2 V20 TOT/SRF= -0.97222 -0.02371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56131 0.00000 0.00000 0.56131 0.00000 0.00000 0.00000 0.56131 0.00000 0.00000 0.56131 0.00000 0.00000 0.00000 -1.12263 0.00000 0.00000 -1.12263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 91.003 0.000 0.000 91.003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 130.378 0.000 0.000 -130.378 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227606E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227606E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880449E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880449E-02 :DEN : DENSITY INTEGRALS = -6085.379558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52234 -0.45993 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02702 0.52234 -0.54936 v5,v5c,v5x -1.21481 -0.45993 -0.75488 :VZERY:v0,v0c,v0x -0.70626 0.00000 -0.70626 v5,v5c,v5x -0.70626 0.00000 -0.70626 :VZERX:v0,v0c,v0x 0.00117 0.69833 -0.69716 v5,v5c,v5x 0.00117 0.69833 -0.69716 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5015 E(BOTTOM)= -3.529 E(TOP)= -3.474 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0987897 -5.0987552 -3.5014880 -3.5014880 -3.4953951 :EIG00006: -3.4953951 -3.4941440 -3.4928099 -2.6565552 -2.6565552 :EIG00011: -2.6563361 -2.6563361 -2.6540513 -2.6537580 -1.2932291 :EIG00016: -1.2930445 -1.2925471 -1.2922752 -1.2920314 -1.2920314 :EIG00021: -1.2916862 -1.2916862 -1.2911131 -1.2910565 -0.3412706 :EIG00026: -0.1913466 0.0509856 0.1596857 0.2185955 0.2185955 :EIG00031: 0.2353348 0.3175874 0.3258555 0.3258555 0.3334556 :EIG00036: 0.3923467 0.4066023 0.4066023 0.4343834 0.5389107 :EIG00041: 0.6562887 0.6794194 0.6794194 0.7229974 0.7352281 :EIG00046: 0.8016438 0.8207304 0.8207304 0.9996394 1.0036115 :EIG00051: 1.0962302 1.1739406 1.1739406 1.2267590 1.2311287 :EIG00056: 1.3163135 1.3192172 1.3192172 1.5212722 1.5212722 :EIG00061: 1.5234517 1.5234517 1.5713942 1.6139662 1.6513932 :EIG00066: 1.6513932 1.6725962 1.7208620 1.7271534 1.8540463 :EIG00071: 1.9640021 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181403 0.243226 2.00000000 :BAN00031: 31 0.221612 0.267695 2.00000000 :BAN00032: 32 0.235161 0.333072 2.00000000 :BAN00033: 33 0.264793 0.333072 2.00000000 :BAN00034: 34 0.272579 0.346766 2.00000000 :BAN00035: 35 0.286647 0.375649 2.00000000 :BAN00036: 36 0.298620 0.392351 1.93039332 :BAN00037: 37 0.337369 0.422369 1.89700612 :BAN00038: 38 0.337841 0.429124 1.87082234 :BAN00039: 39 0.367934 0.523856 0.19738359 :BAN00040: 40 0.368505 0.554595 0.10438941 :BAN00041: 41 0.438834 0.662245 0.00000000 :BAN00042: 42 0.438880 0.679453 0.00000000 :BAN00043: 43 0.601150 0.820762 0.00000000 :BAN00044: 44 0.605391 0.839621 0.00000000 :BAN00045: 45 0.631403 0.911623 0.00000000 Energy to separate low and high energystates: -0.00636 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88666 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48347 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.221461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4451 6.5104 6.2345 0.0253 2.1593 4.3511 0.0000 1.2960 1.2321 1.2379 2.4685 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1571 -0.2532 6.0915 -3.4425 0.0160 -0.4839 0.0044 -0.6587 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2880 0.1770 0.4189 0.2133 6.2185 0.3253 0.0210 0.2638 :VZZ001: EFG INSIDE SPHERE 1 = 0.418262 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.128015 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0037 1.1359 9.9771 0.0092 0.3891 0.7468 0.0000 1.9973 1.9978 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6603 -0.2147 0.0684 -0.2054 9.9192 -1.2918 0.0002 -2.0395 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3434 0.1406 1.0675 0.2171 0.0579 0.3054 0.0089 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.228074 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.881619 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3777 6.3783 0.1081 0.0145 2.1464 4.2319 0.0000 0.0265 0.0310 0.0130 0.0376 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1287 -4.8023 6.0419 -2.6356 0.0089 -0.2587 0.0015 -0.4299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2490 0.1886 0.3363 0.2243 0.0992 0.2586 0.0130 0.2609 :VZZ003: EFG INSIDE SPHERE 3 = -1.104550 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307529505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.927613818 = 26.1383589555 sum_i Sigma_oo(i)*n(i)/2= 81.6970720253 *n/2= 81.5737977543 :EORB -0.682976501342 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398853270 Ry :2S 001: 2S -59.325437030 Ry :2PP001: 2P* -51.027442156 Ry :2P 001: 2P -50.110036389 Ry :3S 001: 3S -5.990983317 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 79.067 0.000 0.000 -79.067 :1S 002: 1S -804.518511432 Ry :2S 002: 2S -99.917354922 Ry :2PP002: 2P* -88.775659955 Ry :2P 002: 2P -86.433128217 Ry :3S 002: 3S -11.515274489 Ry :3PP002: 3P* -7.842807303 Ry :3P 002: 3P -7.528559918 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.171 0.000 0.000 44.171 :1S 003: 1S -91.802390630 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.078109 0.000000 14883.191427 14889.269536 :RTO002: 2 27.438673 0.000000 31233.449053 31260.887726 :RTO003: 3 71.084000 0.000000 1081.934396 1153.018396 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5377441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2208312 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1268127 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8816191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5296857 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2328558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235818 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787195 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0094423 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029375 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0028172 :DIS : CHARGE DISTANCE ( 0.0094423 for atom 1 spin 1) 0.0050657 :BIG check (qbig,qrms,qtot) 0.315D-02 0.420D-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 5.42151 DISTAN 0.0015879 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0027640 :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9023 Expected 1.0000 Next 0.9454 All 0.8859 :INFO : Bounds 0.282D-01 0.200D+00 0.106D+00 0.282D-01 :DIRM : MEMORY 1/8 RESCALE 4.530 RED 0.902 PRED 1.000 NEXT 0.945 :INFO : DMIXM and Projections 0.282D-01 0.945D+00 :DIRP : |BROYD|= 0.171D-02 |PRATT|= 0.866D-03 ANGLE= 0.3 DEGREES :DIRB : |BROYD|= 0.780D-02 |PRATT|= 0.394D-02 ANGLE= 1.0 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5303305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2321970 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237591 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8788787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.402718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 11.936 0.000 0.000 11.936 partial forces :FOR003: 3.ATOM 86.207 0.000 0.000 -86.207 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 11.936 partial forces :FCA003: 3.ATOM 0.000 0.000 -86.207 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 11.936000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -86.207000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE015: 15. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42136E+00 :EFG001: EFG = 0.33854 *10**21 V / m**2 V20 TOT/SRF= 0.29318 0.02177 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16927 0.00000 0.00000 -0.16927 0.00000 0.00000 0.00000 -0.16927 0.00000 0.00000 -0.16927 0.00000 0.00000 0.00000 0.33854 0.00000 0.00000 0.33854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24300E+00 :EFG002: EFG = -2.15571 *10**21 V / m**2 V20 TOT/SRF= -1.86690 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07785 0.00000 0.00000 1.07785 0.00000 0.00000 0.00000 1.07785 0.00000 0.00000 1.07785 0.00000 0.00000 0.00000 -2.15571 0.00000 0.00000 -2.15571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43352E+00 :EFG003: EFG = -1.12152 *10**21 V / m**2 V20 TOT/SRF= -0.97126 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56076 0.00000 0.00000 0.56076 0.00000 0.00000 0.00000 0.56076 0.00000 0.00000 0.56076 0.00000 0.00000 0.00000 -1.12152 0.00000 0.00000 -1.12152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 77.899 0.000 0.000 77.899 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 126.777 0.000 0.000 -126.777 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128740E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226324E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226324E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1878598E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1878598E-02 :DEN : DENSITY INTEGRALS = -6085.349880 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52306 -0.46083 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02638 0.52306 -0.54944 v5,v5c,v5x -1.21563 -0.46083 -0.75480 :VZERY:v0,v0c,v0x -0.70628 0.00000 -0.70628 v5,v5c,v5x -0.70628 0.00000 -0.70628 :VZERX:v0,v0c,v0x 0.00118 0.69835 -0.69717 v5,v5c,v5x 0.00118 0.69835 -0.69717 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6590 E(BOTTOM)= -2.677 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0984346 -5.0984000 -3.5023344 -3.5023344 -3.4962418 :EIG00006: -3.4962418 -3.4950314 -3.4936976 -2.6561955 -2.6561955 :EIG00011: -2.6559765 -2.6559765 -2.6537077 -2.6534145 -1.2931417 :EIG00016: -1.2929569 -1.2924592 -1.2921869 -1.2919474 -1.2919474 :EIG00021: -1.2916026 -1.2916026 -1.2910289 -1.2909724 -0.3413997 :EIG00026: -0.1914028 0.0509225 0.1590697 0.2179890 0.2179890 :EIG00031: 0.2345499 0.3170365 0.3253128 0.3253128 0.3327709 :EIG00036: 0.3915170 0.4062305 0.4062305 0.4335633 0.5391149 :EIG00041: 0.6562591 0.6792865 0.6792865 0.7229537 0.7349227 :EIG00046: 0.8016150 0.8208072 0.8208072 0.9996131 1.0036561 :EIG00051: 1.0961708 1.1738062 1.1738062 1.2269842 1.2312892 :EIG00056: 1.3163355 1.3192526 1.3192526 1.5212524 1.5212524 :EIG00061: 1.5236130 1.5236130 1.5714930 1.6136850 1.6515182 :EIG00066: 1.6515182 1.6725953 1.7209291 1.7269906 1.8542018 :EIG00071: 1.9640279 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180979 0.242740 2.00000000 :BAN00031: 31 0.221226 0.267026 2.00000000 :BAN00032: 32 0.234719 0.332421 2.00000000 :BAN00033: 33 0.264322 0.332421 2.00000000 :BAN00034: 34 0.272008 0.345999 2.00000000 :BAN00035: 35 0.285930 0.375182 2.00000000 :BAN00036: 36 0.298490 0.391521 1.93057415 :BAN00037: 37 0.336557 0.422005 1.89782633 :BAN00038: 38 0.337027 0.428748 1.87183656 :BAN00039: 39 0.367122 0.523636 0.19624662 :BAN00040: 40 0.367697 0.554558 0.10351634 :BAN00041: 41 0.438284 0.662216 0.00000000 :BAN00042: 42 0.438334 0.679322 0.00000000 :BAN00043: 43 0.600990 0.820851 0.00000000 :BAN00044: 44 0.605284 0.839599 0.00000000 :BAN00045: 45 0.631318 0.911519 0.00000000 Energy to separate low and high energystates: -0.00644 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88603 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48287 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.227894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4453 6.5105 6.2406 0.0253 2.1593 4.3512 0.0000 1.2971 1.2337 1.2384 2.4714 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1575 -0.2534 6.0918 -3.4432 0.0161 -0.4835 0.0044 -0.6587 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2878 0.1766 0.4187 0.2129 6.2246 0.3246 0.0209 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.400523 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.126430 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0036 1.1345 9.9770 0.0092 0.3887 0.7458 0.0000 1.9973 1.9978 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6602 -0.2148 0.0684 -0.2055 9.9192 -1.2917 0.0002 -2.0369 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3434 0.1402 1.0661 0.2167 0.0579 0.3047 0.0089 0.3219 :VZZ002: EFG INSIDE SPHERE 2 = -2.231515 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.880129 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3776 0.1079 0.0145 2.1461 4.2314 0.0000 0.0264 0.0309 0.0130 0.0376 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1286 -4.8023 6.0418 -2.6353 0.0089 -0.2590 0.0015 -0.4302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2486 0.1882 0.3357 0.2238 0.0990 0.2581 0.0130 0.2604 :VZZ003: EFG INSIDE SPHERE 3 = -1.102079 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.323111744 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.927613818 = 26.1383589555 sum_i Sigma_oo(i)*n(i)/2= 81.6970720253 *n/2= 81.5737977543 :EORB -0.682976501342 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399713803 Ry :2S 001: 2S -59.326314452 Ry :2PP001: 2P* -51.028317355 Ry :2P 001: 2P -50.110911782 Ry :3S 001: 3S -5.991851351 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 71.342 0.000 0.000 -71.342 :1S 002: 1S -804.518391219 Ry :2S 002: 2S -99.917246829 Ry :2PP002: 2P* -88.775550189 Ry :2P 002: 2P -86.433018667 Ry :3S 002: 3S -11.515182333 Ry :3PP002: 3P* -7.842715752 Ry :3P 002: 3P -7.528468762 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.469 0.000 0.000 43.469 :1S 003: 1S -91.801991133 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.081301 0.000000 14883.192089 14889.273389 :RTO002: 2 27.433259 0.000000 31233.448374 31260.881633 :RTO003: 3 71.067663 0.000000 1081.934263 1153.001926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5310278 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2272644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1252281 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8801288 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5303305 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2321970 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237591 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8788787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076744 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013897 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012621 :DIS : CHARGE DISTANCE ( 0.0076744 for atom 1 spin 1) 0.0034420 :BIG check (qbig,qrms,qtot) 0.256D-02 0.323D-02 0.344D-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 5.42120 DISTAN 0.0013383 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0025196 :REDuction and DMIX in Broyd: 1.0931 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.8779 Expected 0.9454 Next 0.8655 All 0.9083 :INFO : Bounds 0.311D-01 0.200D+00 0.116D+00 0.311D-01 :DIRM : MEMORY 2/8 RESCALE 4.574 RED 0.878 PRED 0.945 NEXT 0.865 :INFO : DMIXM and Projections 0.311D-01 0.865D+00 :DIRP : |BROYD|= 0.358D-02 |PRATT|= 0.811D-03 ANGLE= 3.5 DEGREES :DIRB : |BROYD|= 0.181D-01 |PRATT|= 0.394D-02 ANGLE= 5.8 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5307174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2317296 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1239106 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8790011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.404260 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 6.557 0.000 0.000 6.557 partial forces :FOR003: 3.ATOM 83.308 0.000 0.000 -83.308 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 6.557 partial forces :FCA003: 3.ATOM 0.000 0.000 -83.308 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 6.557000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -83.308000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE016: 16. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42058E+00 :EFG001: EFG = 0.34913 *10**21 V / m**2 V20 TOT/SRF= 0.30235 0.02096 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17456 0.00000 0.00000 -0.17456 0.00000 0.00000 0.00000 -0.17456 0.00000 0.00000 -0.17456 0.00000 0.00000 0.00000 0.34913 0.00000 0.00000 0.34913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24297E+00 :EFG002: EFG = -2.16668 *10**21 V / m**2 V20 TOT/SRF= -1.87640 -0.01049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08334 0.00000 0.00000 1.08334 0.00000 0.00000 0.00000 1.08334 0.00000 0.00000 1.08334 0.00000 0.00000 0.00000 -2.16668 0.00000 0.00000 -2.16668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43384E+00 :EFG003: EFG = -1.11878 *10**21 V / m**2 V20 TOT/SRF= -0.96890 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55939 0.00000 0.00000 0.55939 0.00000 0.00000 0.00000 0.55939 0.00000 0.00000 0.55939 0.00000 0.00000 0.00000 -1.11878 0.00000 0.00000 -1.11878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 61.002 0.000 0.000 61.002 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 121.967 0.000 0.000 -121.967 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127547E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224488E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224488E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874484E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874484E-02 :DEN : DENSITY INTEGRALS = -6085.356480 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52396 -0.46180 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02559 0.52396 -0.54956 v5,v5c,v5x -1.21645 -0.46180 -0.75465 :VZERY:v0,v0c,v0x -0.70629 0.00000 -0.70629 v5,v5c,v5x -0.70629 0.00000 -0.70629 :VZERX:v0,v0c,v0x 0.00117 0.69832 -0.69716 v5,v5c,v5x 0.00117 0.69832 -0.69716 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5030 E(BOTTOM)= -3.530 E(TOP)= -3.476 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0980684 -5.0980337 -3.5025292 -3.5025292 -3.4964329 :EIG00006: -3.4964329 -3.4953517 -3.4940173 -2.6558235 -2.6558235 :EIG00011: -2.6556046 -2.6556046 -2.6533616 -2.6530685 -1.2931217 :EIG00016: -1.2929367 -1.2924392 -1.2921670 -1.2919333 -1.2919333 :EIG00021: -1.2915885 -1.2915885 -1.2910163 -1.2909598 -0.3415686 :EIG00026: -0.1914832 0.0509072 0.1586571 0.2176553 0.2176553 :EIG00031: 0.2341801 0.3168405 0.3250392 0.3250392 0.3324637 :EIG00036: 0.3912213 0.4060282 0.4060282 0.4333259 0.5393523 :EIG00041: 0.6561955 0.6793094 0.6793094 0.7230342 0.7347648 :EIG00046: 0.8015994 0.8209310 0.8209310 0.9996224 1.0037474 :EIG00051: 1.0961856 1.1736480 1.1736480 1.2272484 1.2314564 :EIG00056: 1.3163356 1.3192872 1.3192872 1.5212157 1.5212157 :EIG00061: 1.5238185 1.5238185 1.5715702 1.6133558 1.6515881 :EIG00066: 1.6515881 1.6726545 1.7208665 1.7267622 1.8543270 :EIG00071: 1.9640932 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180630 0.242498 2.00000000 :BAN00031: 31 0.221023 0.266710 2.00000000 :BAN00032: 32 0.234395 0.332101 2.00000000 :BAN00033: 33 0.264008 0.332101 2.00000000 :BAN00034: 34 0.271718 0.345654 2.00000000 :BAN00035: 35 0.285597 0.374918 2.00000000 :BAN00036: 36 0.298564 0.391226 1.93074370 :BAN00037: 37 0.336173 0.421752 1.89825196 :BAN00038: 38 0.336654 0.428462 1.87231726 :BAN00039: 39 0.366788 0.523605 0.19554319 :BAN00040: 40 0.367365 0.554598 0.10314389 :BAN00041: 41 0.438165 0.662166 0.00000000 :BAN00042: 42 0.438217 0.679345 0.00000000 :BAN00043: 43 0.601028 0.820995 0.00000000 :BAN00044: 44 0.605379 0.839611 0.00000000 :BAN00045: 45 0.631402 0.911449 0.00000000 Energy to separate low and high energystates: -0.00653 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88579 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48264 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.230909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4456 6.5109 6.2429 0.0254 2.1594 4.3515 0.0000 1.2979 1.2343 1.2381 2.4726 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1578 -0.2535 6.0921 -3.4432 0.0161 -0.4833 0.0044 -0.6587 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2878 0.1764 0.4188 0.2126 6.2268 0.3243 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.363986 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125857 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0035 1.1340 9.9770 0.0092 0.3885 0.7455 0.0000 1.9973 1.9978 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6601 -0.2149 0.0685 -0.2057 9.9192 -1.2917 0.0002 -2.0341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3434 0.1399 1.0656 0.2165 0.0579 0.3043 0.0090 0.3217 :VZZ002: EFG INSIDE SPHERE 2 = -2.235844 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879151 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3771 0.1078 0.0145 2.1460 4.2312 0.0000 0.0264 0.0309 0.0130 0.0375 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1284 -4.8023 6.0418 -2.6349 0.0089 -0.2592 0.0015 -0.4305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2484 0.1880 0.3354 0.2236 0.0988 0.2579 0.0130 0.2602 :VZZ003: EFG INSIDE SPHERE 3 = -1.100631 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.326219949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.927613818 = 26.1383589555 sum_i Sigma_oo(i)*n(i)/2= 81.6970720253 *n/2= 81.5737977543 :EORB -0.682976501342 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399265677 Ry :2S 001: 2S -59.325966078 Ry :2PP001: 2P* -51.027947271 Ry :2P 001: 2P -50.110543784 Ry :3S 001: 3S -5.992054298 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 61.059 0.000 0.000 -61.059 :1S 002: 1S -804.518365861 Ry :2S 002: 2S -99.917230509 Ry :2PP002: 2P* -88.775533133 Ry :2P 002: 2P -86.433001714 Ry :3S 002: 3S -11.515162137 Ry :3PP002: 3P* -7.842695800 Ry :3P 002: 3P -7.528448745 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 42.433 0.000 0.000 42.433 :1S 003: 1S -91.801605175 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.085921 0.000000 14883.180760 14889.266682 :RTO002: 2 27.431170 0.000000 31233.448200 31260.879370 :RTO003: 3 71.051767 0.000000 1081.934199 1152.985966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5281002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2302791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1246549 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8791507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5307174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2317296 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1239106 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8790011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052248 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007790 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002601 :DIS : CHARGE DISTANCE ( 0.0052248 for atom 1 spin 1) 0.0020880 :BIG check (qbig,qrms,qtot) 0.174D-02 0.216D-02 0.209D-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 5.42053 DISTAN 0.0010389 :CHARG: CLM CHARGE TOTAL 3.35139 DISTAN 0.0020709 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.7994 Expected 0.8655 Next 0.5000 All 0.8200 :INFO : Bounds 0.379D-01 0.200D+00 0.200D+00 0.379D-01 :DIRM : MEMORY 3/8 RESCALE 4.628 RED 0.799 PRED 0.865 NEXT 0.500 :INFO : DMIXM and Projections 0.379D-01 0.500D+00 :DIRP : |BROYD|= 0.112D-01 |PRATT|= 0.777D-03 ANGLE= 4.7 DEGREES :DIRB : |BROYD|= 0.578D-01 |PRATT|= 0.394D-02 ANGLE= 5.0 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5313160 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2308838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1242663 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8791919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.404934 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.057 0.000 0.000 -0.057 partial forces :FOR003: 3.ATOM 79.534 0.000 0.000 -79.534 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -0.057 partial forces :FCA003: 3.ATOM 0.000 0.000 -79.534 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -0.057000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -79.534000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE017: 17. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41863E+00 :EFG001: EFG = 0.37682 *10**21 V / m**2 V20 TOT/SRF= 0.32634 0.01890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18841 0.00000 0.00000 -0.18841 0.00000 0.00000 0.00000 -0.18841 0.00000 0.00000 -0.18841 0.00000 0.00000 0.00000 0.37682 0.00000 0.00000 0.37682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.20273 *10**21 V / m**2 V20 TOT/SRF= -1.90762 -0.00998 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10137 0.00000 0.00000 1.10137 0.00000 0.00000 0.00000 1.10137 0.00000 0.00000 1.10137 0.00000 0.00000 0.00000 -2.20273 0.00000 0.00000 -2.20273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43460E+00 :EFG003: EFG = -1.10999 *10**21 V / m**2 V20 TOT/SRF= -0.96128 -0.02164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55499 0.00000 0.00000 0.55499 0.00000 0.00000 0.00000 0.55499 0.00000 0.00000 0.55499 0.00000 0.00000 0.00000 -1.10999 0.00000 0.00000 -1.10999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 20.222 0.000 0.000 20.222 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 110.131 0.000 0.000 -110.131 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123208E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123208E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219223E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219223E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1861729E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1861729E-02 :DEN : DENSITY INTEGRALS = -6085.414348 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52615 -0.46405 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02369 0.52615 -0.54984 v5,v5c,v5x -1.21825 -0.46405 -0.75419 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00114 0.69823 -0.69709 v5,v5c,v5x 0.00114 0.69823 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6575 E(BOTTOM)= -2.676 E(TOP)= -2.639 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0972839 -5.0972493 -3.5021819 -3.5021819 -3.4960752 :EIG00006: -3.4960752 -3.4954205 -3.4940842 -2.6550164 -2.6550164 :EIG00011: -2.6547978 -2.6547978 -2.6526264 -2.6523335 -1.2931275 :EIG00016: -1.2929419 -1.2924462 -1.2921739 -1.2919576 -1.2919576 :EIG00021: -1.2916129 -1.2916129 -1.2910466 -1.2909900 -0.3419859 :EIG00026: -0.1916841 0.0509232 0.1579845 0.2172387 0.2172387 :EIG00031: 0.2338656 0.3168119 0.3247531 0.3247531 0.3322163 :EIG00036: 0.3912066 0.4057786 0.4057786 0.4335106 0.5399096 :EIG00041: 0.6560169 0.6795682 0.6795682 0.7233659 0.7346313 :EIG00046: 0.8015838 0.8212581 0.8212581 0.9997283 1.0040307 :EIG00051: 1.0963164 1.1732715 1.1732715 1.2279162 1.2318411 :EIG00056: 1.3163183 1.3194075 1.3194075 1.5211475 1.5211475 :EIG00061: 1.5243412 1.5243412 1.5717652 1.6125787 1.6518455 :EIG00066: 1.6518455 1.6728566 1.7209124 1.7261968 1.8546411 :EIG00071: 1.9643380 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.179947 0.242247 2.00000000 :BAN00031: 31 0.220794 0.266425 2.00000000 :BAN00032: 32 0.233777 0.331783 2.00000000 :BAN00033: 33 0.263501 0.331783 2.00000000 :BAN00034: 34 0.271413 0.345376 2.00000000 :BAN00035: 35 0.285310 0.374708 2.00000000 :BAN00036: 36 0.298962 0.391211 1.93100870 :BAN00037: 37 0.335822 0.421327 1.89874901 :BAN00038: 38 0.336348 0.427939 1.87276474 :BAN00039: 39 0.366605 0.523762 0.19456061 :BAN00040: 40 0.367188 0.554778 0.10291694 :BAN00041: 41 0.438411 0.662031 0.00000000 :BAN00042: 42 0.438466 0.679602 0.00000000 :BAN00043: 43 0.601353 0.821385 0.00000000 :BAN00044: 44 0.605832 0.839688 0.00000000 :BAN00045: 45 0.631798 0.911367 0.00000000 Energy to separate low and high energystates: -0.00671 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88575 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48256 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233523 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4463 6.5123 6.2434 0.0254 2.1597 4.3526 0.0000 1.2990 1.2345 1.2363 2.4735 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1585 -0.2540 6.0928 -3.4426 0.0162 -0.4832 0.0044 -0.6586 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2878 0.1762 0.4195 0.2123 6.2272 0.3240 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.250191 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0035 1.1338 9.9771 0.0092 0.3885 0.7453 0.0000 1.9972 1.9978 1.9942 3.9879 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6597 -0.2152 0.0685 -0.2061 9.9191 -1.2917 0.0002 -2.0270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3438 0.1393 1.0652 0.2163 0.0580 0.3038 0.0090 0.3215 :VZZ002: EFG INSIDE SPHERE 2 = -2.247631 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877615 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3761 6.3765 0.1076 0.0145 2.1458 4.2307 0.0000 0.0263 0.0308 0.0130 0.0376 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1281 -4.8022 6.0416 -2.6342 0.0089 -0.2598 0.0015 -0.4311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2479 0.1878 0.3349 0.2233 0.0987 0.2578 0.0130 0.2601 :VZZ003: EFG INSIDE SPHERE 3 = -1.098481 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.318408794 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.927613818 = 26.1383589555 sum_i Sigma_oo(i)*n(i)/2= 81.6970720253 *n/2= 81.5737977543 :EORB -0.682976501342 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396774452 Ry :2S 001: 2S -59.323768677 Ry :2PP001: 2P* -51.025682081 Ry :2P 001: 2P -50.108285160 Ry :3S 001: 3S -5.991720905 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 35.713 0.000 0.000 -35.713 :1S 002: 1S -804.518387506 Ry :2S 002: 2S -99.917271769 Ry :2PP002: 2P* -88.775573516 Ry :2P 002: 2P -86.433042237 Ry :3S 002: 3S -11.515172767 Ry :3PP002: 3P* -7.842706661 Ry :3P 002: 3P -7.528459211 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 39.721 0.000 0.000 39.721 :1S 003: 1S -91.800822975 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.097856 0.000000 14883.142020 14889.239877 :RTO002: 2 27.430525 0.000000 31233.448290 31260.878815 :RTO003: 3 71.056197 0.000000 1081.934209 1152.990406 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5261436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2328920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245551 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8776150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5313160 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2308838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1242663 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8791919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035435 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002921 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0014050 :DIS : CHARGE DISTANCE ( 0.0035435 for atom 1 spin 1) 0.0017469 :BIG check (qbig,qrms,qtot) 0.118D-02 0.156D-02 0.175D-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 5.41862 DISTAN 0.0006282 :CHARG: CLM CHARGE TOTAL 3.35129 DISTAN 0.0010123 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.5498 Expected 0.5000 Next 0.8941 All 0.4937 :INFO : Bounds 0.758D-01 0.200D+00 0.112D+00 0.758D-01 :DIRM : MEMORY 4/8 RESCALE 4.560 RED 0.550 PRED 0.500 NEXT 0.894 :INFO : DMIXM and Projections 0.758D-01 0.894D+00 :DIRP : |BROYD|= 0.194D-02 |PRATT|= 0.925D-03 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.901D-02 |PRATT|= 0.389D-02 ANGLE= 36.3 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5312671 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1243380 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8790609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.405551 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.491 0.000 0.000 -15.491 partial forces :FOR003: 3.ATOM 70.410 0.000 0.000 -70.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -15.491 partial forces :FCA003: 3.ATOM 0.000 0.000 -70.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -15.491000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -70.410000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE018: 18. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41882E+00 :EFG001: EFG = 0.36915 *10**21 V / m**2 V20 TOT/SRF= 0.31969 0.01902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18457 0.00000 0.00000 -0.18457 0.00000 0.00000 0.00000 -0.18457 0.00000 0.00000 -0.18457 0.00000 0.00000 0.00000 0.36915 0.00000 0.00000 0.36915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.21088 *10**21 V / m**2 V20 TOT/SRF= -1.91468 -0.00987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10544 0.00000 0.00000 1.10544 0.00000 0.00000 0.00000 1.10544 0.00000 0.00000 1.10544 0.00000 0.00000 0.00000 -2.21088 0.00000 0.00000 -2.21088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43450E+00 :EFG003: EFG = -1.10836 *10**21 V / m**2 V20 TOT/SRF= -0.95987 -0.02164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55418 0.00000 0.00000 0.55418 0.00000 0.00000 0.00000 0.55418 0.00000 0.00000 0.55418 0.00000 0.00000 0.00000 -1.10836 0.00000 0.00000 -1.10836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 26.913 0.000 0.000 26.913 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 111.826 0.000 0.000 -111.826 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121122E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121122E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3216511E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3216511E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1859890E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1859890E-02 :DEN : DENSITY INTEGRALS = -6085.426466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52588 -0.46386 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02393 0.52588 -0.54981 v5,v5c,v5x -1.21803 -0.46386 -0.75417 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00115 0.69823 -0.69708 v5,v5c,v5x 0.00115 0.69823 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6575 E(BOTTOM)= -2.676 E(TOP)= -2.639 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0973945 -5.0973599 -3.5019194 -3.5019194 -3.4958120 :EIG00006: -3.4958120 -3.4952272 -3.4938908 -2.6551228 -2.6551228 :EIG00011: -2.6549041 -2.6549041 -2.6527347 -2.6524419 -1.2930812 :EIG00016: -1.2928957 -1.2924001 -1.2921278 -1.2919144 -1.2919144 :EIG00021: -1.2915697 -1.2915697 -1.2910052 -1.2909485 -0.3419269 :EIG00026: -0.1916396 0.0509243 0.1581716 0.2174142 0.2174142 :EIG00031: 0.2341250 0.3169340 0.3249131 0.3249131 0.3323826 :EIG00036: 0.3914607 0.4058910 0.4058910 0.4337863 0.5398328 :EIG00041: 0.6560394 0.6796241 0.6796241 0.7233684 0.7347466 :EIG00046: 0.8016022 0.8212243 0.8212243 0.9997404 1.0040043 :EIG00051: 1.0963224 1.1733223 1.1733223 1.2278649 1.2317819 :EIG00056: 1.3163360 1.3194185 1.3194185 1.5211661 1.5211661 :EIG00061: 1.5242856 1.5242856 1.5717394 1.6126741 1.6518469 :EIG00066: 1.6518469 1.6728506 1.7209861 1.7262561 1.8545870 :EIG00071: 1.9643403 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180081 0.242381 2.00000000 :BAN00031: 31 0.220912 0.266609 2.00000000 :BAN00032: 32 0.233906 0.331969 2.00000000 :BAN00033: 33 0.263633 0.331969 2.00000000 :BAN00034: 34 0.271574 0.345577 2.00000000 :BAN00035: 35 0.285508 0.374769 2.00000000 :BAN00036: 36 0.298980 0.391465 1.93093252 :BAN00037: 37 0.336042 0.421445 1.89846581 :BAN00038: 38 0.336577 0.428064 1.87239074 :BAN00039: 39 0.366823 0.523820 0.19501505 :BAN00040: 40 0.367405 0.554781 0.10319587 :BAN00041: 41 0.438556 0.662052 0.00000000 :BAN00042: 42 0.438610 0.679658 0.00000000 :BAN00043: 43 0.601398 0.821358 0.00000000 :BAN00044: 44 0.605857 0.839707 0.00000000 :BAN00045: 45 0.631821 0.911407 0.00000000 Energy to separate low and high energystates: -0.00668 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88594 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48273 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.231752 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4462 6.5122 6.2417 0.0254 2.1597 4.3525 0.0000 1.2989 1.2339 1.2360 2.4729 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1584 -0.2539 6.0927 -3.4425 0.0161 -0.4832 0.0044 -0.6587 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2878 0.1763 0.4195 0.2124 6.2256 0.3242 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.233693 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.126106 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0035 1.1341 9.9772 0.0092 0.3886 0.7455 0.0000 1.9973 1.9978 1.9942 3.9879 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6598 -0.2152 0.0685 -0.2060 9.9191 -1.2917 0.0002 -2.0280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3438 0.1395 1.0656 0.2164 0.0580 0.3040 0.0090 0.3216 :VZZ002: EFG INSIDE SPHERE 2 = -2.249250 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878070 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3762 6.3767 0.1077 0.0145 2.1459 4.2308 0.0000 0.0263 0.0308 0.0130 0.0376 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1282 -4.8022 6.0416 -2.6343 0.0089 -0.2597 0.0015 -0.4310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2481 0.1879 0.3351 0.2234 0.0988 0.2579 0.0130 0.2602 :VZZ003: EFG INSIDE SPHERE 3 = -1.099142 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312613866 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.927613818 = 26.1383589555 sum_i Sigma_oo(i)*n(i)/2= 81.6970720253 *n/2= 81.5737977543 :EORB -0.682976501342 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396576649 Ry :2S 001: 2S -59.323539865 Ry :2PP001: 2P* -51.025457474 Ry :2P 001: 2P -50.108060186 Ry :3S 001: 3S -5.991479740 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 39.159 0.000 0.000 -39.159 :1S 002: 1S -804.518340001 Ry :2S 002: 2S -99.917228335 Ry :2PP002: 2P* -88.775529748 Ry :2P 002: 2P -86.432998516 Ry :3S 002: 3S -11.515127483 Ry :3PP002: 3P* -7.842661463 Ry :3P 002: 3P -7.528413931 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 39.880 0.000 0.000 39.880 :1S 003: 1S -91.800882681 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.096974 0.000000 14883.142311 14889.239285 :RTO002: 2 27.431080 0.000000 31233.448213 31260.879294 :RTO003: 3 71.061043 0.000000 1081.934044 1152.995086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5280778 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2311217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1249033 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780700 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5312671 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1243380 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8790609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039301 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005399 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009304 :DIS : CHARGE DISTANCE ( 0.0039301 for atom 1 spin 1) 0.0018001 :BIG check (qbig,qrms,qtot) 0.131D-02 0.166D-02 0.180D-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 5.41861 DISTAN 0.0005063 :CHARG: CLM CHARGE TOTAL 3.35127 DISTAN 0.0010088 :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.9063 Expected 0.8941 Next 0.2513 All 0.9866 :INFO : Bounds 0.768D-01 0.200D+00 0.398D+00 0.768D-01 :DIRM : MEMORY 5/8 RESCALE 4.598 RED 0.906 PRED 0.894 NEXT 0.251 :INFO : DMIXM and Projections 0.768D-01 0.251D+00 :DIRP : |BROYD|= 0.720D-02 |PRATT|= 0.762D-03 ANGLE= 25.4 DEGREES :DIRB : |BROYD|= 0.328D-01 |PRATT|= 0.389D-02 ANGLE= 29.9 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5317339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2308023 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1247430 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.405131 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 12.246 0.000 0.000 -12.246 partial forces :FOR003: 3.ATOM 71.946 0.000 0.000 -71.946 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -12.246 partial forces :FCA003: 3.ATOM 0.000 0.000 -71.946 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -12.246000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -71.946000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE019: 19. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41971E+00 :EFG001: EFG = 0.31757 *10**21 V / m**2 V20 TOT/SRF= 0.27502 0.01964 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15878 0.00000 0.00000 -0.15878 0.00000 0.00000 0.00000 -0.15878 0.00000 0.00000 -0.15878 0.00000 0.00000 0.00000 0.31757 0.00000 0.00000 0.31757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24304E+00 :EFG002: EFG = -2.24135 *10**21 V / m**2 V20 TOT/SRF= -1.94106 -0.00948 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12067 0.00000 0.00000 1.12067 0.00000 0.00000 0.00000 1.12067 0.00000 0.00000 1.12067 0.00000 0.00000 0.00000 -2.24135 0.00000 0.00000 -2.24135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43412E+00 :EFG003: EFG = -1.10292 *10**21 V / m**2 V20 TOT/SRF= -0.95515 -0.02175 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55146 0.00000 0.00000 0.55146 0.00000 0.00000 0.00000 0.55146 0.00000 0.00000 0.55146 0.00000 0.00000 0.00000 -1.10292 0.00000 0.00000 -1.10292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 57.751 0.000 0.000 57.751 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 119.948 0.000 0.000 -119.948 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112388E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112388E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3204270E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3204270E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854128E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854128E-02 :DEN : DENSITY INTEGRALS = -6085.409909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52467 -0.46321 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02497 0.52467 -0.54965 v5,v5c,v5x -1.21736 -0.46321 -0.75415 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00127 0.69831 -0.69704 v5,v5c,v5x 0.00127 0.69831 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0977238 -5.0976892 -3.5021065 -3.5021065 -3.4960049 :EIG00006: -3.4960049 -3.4955878 -3.4942529 -2.6554304 -2.6554304 :EIG00011: -2.6552115 -2.6552115 -2.6530418 -2.6527487 -1.2927680 :EIG00016: -1.2925827 -1.2920868 -1.2918144 -1.2916111 -1.2916111 :EIG00021: -1.2912662 -1.2912662 -1.2907068 -1.2906502 -0.3416579 :EIG00026: -0.1914273 0.0508325 0.1584531 0.2175386 0.2175386 :EIG00031: 0.2343276 0.3167185 0.3249944 0.3249944 0.3322746 :EIG00036: 0.3914252 0.4059835 0.4059835 0.4337734 0.5395114 :EIG00041: 0.6561752 0.6795404 0.6795404 0.7231389 0.7348420 :EIG00046: 0.8016527 0.8210290 0.8210290 0.9996515 1.0037770 :EIG00051: 1.0961951 1.1735296 1.1735296 1.2275965 1.2315454 :EIG00056: 1.3164541 1.3194142 1.3194142 1.5212183 1.5212183 :EIG00061: 1.5239973 1.5239973 1.5716000 1.6130495 1.6517083 :EIG00066: 1.6517083 1.6727289 1.7209954 1.7265334 1.8543159 :EIG00071: 1.9642108 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180398 0.242410 2.00000000 :BAN00031: 31 0.221003 0.266625 2.00000000 :BAN00032: 32 0.234150 0.332034 2.00000000 :BAN00033: 33 0.263795 0.332034 2.00000000 :BAN00034: 34 0.271628 0.345520 2.00000000 :BAN00035: 35 0.285517 0.374815 2.00000000 :BAN00036: 36 0.298696 0.391430 1.93081192 :BAN00037: 37 0.336043 0.421653 1.89812329 :BAN00038: 38 0.336593 0.428330 1.87188639 :BAN00039: 39 0.366738 0.523688 0.19587642 :BAN00040: 40 0.367318 0.554652 0.10330199 :BAN00041: 41 0.438307 0.662160 0.00000000 :BAN00042: 42 0.438359 0.679577 0.00000000 :BAN00043: 43 0.601207 0.821163 0.00000000 :BAN00044: 44 0.605594 0.839699 0.00000000 :BAN00045: 45 0.631614 0.911444 0.00000000 Energy to separate low and high energystates: -0.00658 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88589 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.231758 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4459 6.5116 6.2427 0.0254 2.1595 4.3520 0.0000 1.2994 1.2334 1.2363 2.4736 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1580 -0.2536 6.0923 -3.4429 0.0161 -0.4832 0.0044 -0.6587 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2879 0.1764 0.4192 0.2125 6.2266 0.3242 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.189616 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0034 1.1337 9.9771 0.0092 0.3885 0.7452 0.0000 1.9973 1.9978 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6600 -0.2149 0.0684 -0.2057 9.9191 -1.2914 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3434 0.1398 1.0653 0.2165 0.0579 0.3042 0.0090 0.3216 :VZZ002: EFG INSIDE SPHERE 2 = -2.255245 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878703 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3766 6.3769 0.1077 0.0145 2.1460 4.2310 0.0000 0.0264 0.0308 0.0130 0.0376 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1283 -4.8022 6.0417 -2.6346 0.0089 -0.2593 0.0015 -0.4306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2483 0.1879 0.3352 0.2235 0.0988 0.2579 0.0130 0.2602 :VZZ003: EFG INSIDE SPHERE 3 = -1.099669 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312273958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.927613818 = 26.1383589555 sum_i Sigma_oo(i)*n(i)/2= 81.6970720253 *n/2= 81.5737977543 :EORB -0.682976501342 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398162607 Ry :2S 001: 2S -59.324828973 Ry :2PP001: 2P* -51.026799955 Ry :2P 001: 2P -50.109397694 Ry :3S 001: 3S -5.991785039 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 55.541 0.000 0.000 -55.541 :1S 002: 1S -804.517987092 Ry :2S 002: 2S -99.916899024 Ry :2PP002: 2P* -88.775197663 Ry :2P 002: 2P -86.432666799 Ry :3S 002: 3S -11.514812167 Ry :3PP002: 3P* -7.842346943 Ry :3P 002: 3P -7.528099225 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 40.825 0.000 0.000 40.825 :1S 003: 1S -91.800852020 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.091885 0.000000 14883.163704 14889.255589 :RTO002: 2 27.426147 0.000000 31233.447278 31260.873424 :RTO003: 3 71.073708 0.000000 1081.932963 1153.006671 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5280825 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2311281 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1242624 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787026 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5317339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2308023 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1247430 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004746 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003839 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004165 :DIS : CHARGE DISTANCE ( 0.0004746 for atom 1 spin 1) 0.0004250 :BIG check (qbig,qrms,qtot) 0.158D-03 0.302D-03 0.425D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41892 DISTAN 0.0001174 :CHARG: CLM CHARGE TOTAL 3.35120 DISTAN 0.0001797 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.2068 Expected 0.2513 Next 0.7358 All 0.1804 :INFO : Bounds 0.154D+00 0.200D+00 0.136D+00 0.136D+00 :DIRM : MEMORY 6/8 RESCALE 4.535 RED 0.207 PRED 0.251 NEXT 0.736 :INFO : DMIXM and Projections 0.136D+00 0.736D+00 :DIRP : |BROYD|= 0.413D-03 |PRATT|= 0.308D-03 ANGLE= 35.0 DEGREES :DIRB : |BROYD|= 0.181D-02 |PRATT|= 0.124D-02 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5317727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2308137 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1246942 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.405155 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 2.210 0.000 0.000 2.210 partial forces :FOR003: 3.ATOM 79.123 0.000 0.000 -79.123 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 2.210 partial forces :FCA003: 3.ATOM 0.000 0.000 -79.123 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 2.210000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -79.123000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41964E+00 :EFG001: EFG = 0.30423 *10**21 V / m**2 V20 TOT/SRF= 0.26347 0.01956 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15211 0.00000 0.00000 -0.15211 0.00000 0.00000 0.00000 -0.15211 0.00000 0.00000 -0.15211 0.00000 0.00000 0.00000 0.30423 0.00000 0.00000 0.30423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24301E+00 :EFG002: EFG = -2.24409 *10**21 V / m**2 V20 TOT/SRF= -1.94344 -0.00950 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12205 0.00000 0.00000 1.12205 0.00000 0.00000 0.00000 1.12205 0.00000 0.00000 1.12205 0.00000 0.00000 0.00000 -2.24409 0.00000 0.00000 -2.24409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43415E+00 :EFG003: EFG = -1.10265 *10**21 V / m**2 V20 TOT/SRF= -0.95492 -0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55132 0.00000 0.00000 0.55132 0.00000 0.00000 0.00000 0.55132 0.00000 0.00000 0.55132 0.00000 0.00000 0.00000 -1.10265 0.00000 0.00000 -1.10265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 55.613 0.000 0.000 55.613 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 119.413 0.000 0.000 -119.413 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112019E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3204091E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3204091E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1853833E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1853833E-02 :DEN : DENSITY INTEGRALS = -6085.407698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52477 -0.46329 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02489 0.52477 -0.54966 v5,v5c,v5x -1.21742 -0.46329 -0.75413 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00126 0.69830 -0.69704 v5,v5c,v5x 0.00126 0.69830 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0977154 -5.0976808 -3.5021002 -3.5021002 -3.4959982 :EIG00006: -3.4959982 -3.4955489 -3.4942139 -2.6554245 -2.6554245 :EIG00011: -2.6552056 -2.6552056 -2.6530368 -2.6527437 -1.2928269 :EIG00016: -1.2926416 -1.2921459 -1.2918735 -1.2916684 -1.2916684 :EIG00021: -1.2913236 -1.2913236 -1.2907635 -1.2907070 -0.3416833 :EIG00026: -0.1914504 0.0508358 0.1584230 0.2175316 0.2175316 :EIG00031: 0.2343075 0.3167389 0.3249894 0.3249894 0.3322882 :EIG00036: 0.3914146 0.4059769 0.4059769 0.4337687 0.5395304 :EIG00041: 0.6561586 0.6795441 0.6795441 0.7231571 0.7348247 :EIG00046: 0.8016505 0.8210415 0.8210415 0.9996554 1.0037902 :EIG00051: 1.0962055 1.1735128 1.1735128 1.2276156 1.2315559 :EIG00056: 1.3164445 1.3194096 1.3194096 1.5212152 1.5212152 :EIG00061: 1.5240154 1.5240154 1.5716029 1.6130182 1.6517183 :EIG00066: 1.6517183 1.6727401 1.7209944 1.7265103 1.8543314 :EIG00071: 1.9642201 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180369 0.242404 2.00000000 :BAN00031: 31 0.220997 0.266625 2.00000000 :BAN00032: 32 0.234132 0.332031 2.00000000 :BAN00033: 33 0.263781 0.332031 2.00000000 :BAN00034: 34 0.271621 0.345528 2.00000000 :BAN00035: 35 0.285517 0.374810 2.00000000 :BAN00036: 36 0.298714 0.391419 1.93083208 :BAN00037: 37 0.336040 0.421637 1.89816965 :BAN00038: 38 0.336586 0.428309 1.87195705 :BAN00039: 39 0.366749 0.523696 0.19575197 :BAN00040: 40 0.367329 0.554656 0.10328925 :BAN00041: 41 0.438326 0.662146 0.00000000 :BAN00042: 42 0.438378 0.679580 0.00000000 :BAN00043: 43 0.601221 0.821175 0.00000000 :BAN00044: 44 0.605614 0.839697 0.00000000 :BAN00045: 45 0.631628 0.911435 0.00000000 Energy to separate low and high energystates: -0.00659 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88589 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.231732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4460 6.5116 6.2426 0.0254 2.1596 4.3521 0.0000 1.2994 1.2335 1.2363 2.4735 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1581 -0.2536 6.0924 -3.4429 0.0161 -0.4832 0.0044 -0.6587 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2879 0.1764 0.4193 0.2125 6.2265 0.3242 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.198653 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0034 1.1338 9.9771 0.0092 0.3886 0.7452 0.0000 1.9973 1.9978 1.9942 3.9879 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6600 -0.2149 0.0684 -0.2058 9.9191 -1.2915 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3434 0.1397 1.0653 0.2165 0.0579 0.3042 0.0090 0.3216 :VZZ002: EFG INSIDE SPHERE 2 = -2.255083 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878650 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3765 6.3769 0.1077 0.0145 2.1460 4.2310 0.0000 0.0264 0.0308 0.0130 0.0376 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1283 -4.8023 6.0417 -2.6346 0.0089 -0.2593 0.0015 -0.4307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2483 0.1879 0.3352 0.2235 0.0988 0.2579 0.0130 0.2602 :VZZ003: EFG INSIDE SPHERE 3 = -1.099605 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.313354251 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.927613818 = 26.1383589555 sum_i Sigma_oo(i)*n(i)/2= 81.6970720253 *n/2= 81.5737977543 :EORB -0.682976501342 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398079220 Ry :2S 001: 2S -59.324752362 Ry :2PP001: 2P* -51.026721612 Ry :2P 001: 2P -50.109319522 Ry :3S 001: 3S -5.991763536 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 54.254 0.000 0.000 -54.254 :1S 002: 1S -804.518072797 Ry :2S 002: 2S -99.916979093 Ry :2PP002: 2P* -88.775278805 Ry :2P 002: 2P -86.432747804 Ry :3S 002: 3S -11.514873674 Ry :3PP002: 3P* -7.842407931 Ry :3P 002: 3P -7.528160350 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 40.713 0.000 0.000 40.713 :1S 003: 1S -91.800896272 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.092227 0.000000 14883.162502 14889.254729 :RTO002: 2 27.426841 0.000000 31233.447870 31260.874711 :RTO003: 3 71.073483 0.000000 1081.933046 1153.006529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5280761 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2311022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1243443 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786498 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5317727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2308137 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1246942 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002819 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002824 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003573 :DIS : CHARGE DISTANCE ( 0.0003573 for atom 3 spin 1) 0.0003072 :BIG check (qbig,qrms,qtot) 0.119D-03 0.219D-03 0.307D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41876 DISTAN 0.0000846 :CHARG: CLM CHARGE TOTAL 3.35120 DISTAN 0.0001311 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.7251 Expected 0.7358 Next 0.3319 All 0.7289 :INFO : Bounds 0.186D+00 0.200D+00 0.301D+00 0.186D+00 :DIRM : MEMORY 7/8 RESCALE 4.494 RED 0.725 PRED 0.736 NEXT 0.332 :INFO : DMIXM and Projections 0.186D+00 0.332D+00 :DIRP : |BROYD|= 0.923D-03 |PRATT|= 0.302D-03 ANGLE= 22.0 DEGREES :DIRB : |BROYD|= 0.300D-02 |PRATT|= 0.124D-02 ANGLE= 19.6 DEGREES MSEC1 MIXING SCHEME WITH 0.186 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5318552 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309075 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245345 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786303 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.405151 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 1.359 0.000 0.000 1.359 partial forces :FOR003: 3.ATOM 78.700 0.000 0.000 -78.700 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 1.359 partial forces :FCA003: 3.ATOM 0.000 0.000 -78.700 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 1.359000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -78.700000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41963E+00 :EFG001: EFG = 0.25983 *10**21 V / m**2 V20 TOT/SRF= 0.22502 0.01955 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12992 0.00000 0.00000 -0.12992 0.00000 0.00000 0.00000 -0.12992 0.00000 0.00000 -0.12992 0.00000 0.00000 0.00000 0.25983 0.00000 0.00000 0.25983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.25089 *10**21 V / m**2 V20 TOT/SRF= -1.94933 -0.00963 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12544 0.00000 0.00000 1.12544 0.00000 0.00000 0.00000 1.12544 0.00000 0.00000 1.12544 0.00000 0.00000 0.00000 -2.25089 0.00000 0.00000 -2.25089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43417E+00 :EFG003: EFG = -1.10241 *10**21 V / m**2 V20 TOT/SRF= -0.95472 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55121 0.00000 0.00000 0.55121 0.00000 0.00000 0.00000 0.55121 0.00000 0.00000 0.55121 0.00000 0.00000 0.00000 -1.10241 0.00000 0.00000 -1.10241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 53.191 0.000 0.000 53.191 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 118.970 0.000 0.000 -118.970 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111054E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111054E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1853974E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1853974E-02 :DEN : DENSITY INTEGRALS = -6085.395608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52485 -0.46332 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02484 0.52485 -0.54969 v5,v5c,v5x -1.21746 -0.46332 -0.75414 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00125 0.69828 -0.69703 v5,v5c,v5x 0.00125 0.69828 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0977834 -5.0977489 -3.5021390 -3.5021390 -3.4960371 :EIG00006: -3.4960371 -3.4954597 -3.4941246 -2.6555032 -2.6555032 :EIG00011: -2.6552843 -2.6552843 -2.6531118 -2.6528188 -1.2929726 :EIG00016: -1.2927873 -1.2922919 -1.2920196 -1.2918068 -1.2918068 :EIG00021: -1.2914620 -1.2914620 -1.2908992 -1.2908426 -0.3417165 :EIG00026: -0.1914961 0.0508427 0.1583880 0.2175360 0.2175360 :EIG00031: 0.2342633 0.3167827 0.3249889 0.3249889 0.3323297 :EIG00036: 0.3913634 0.4059727 0.4059727 0.4337177 0.5395363 :EIG00041: 0.6561291 0.6795252 0.6795252 0.7231731 0.7347796 :EIG00046: 0.8016436 0.8210481 0.8210481 0.9996536 1.0037986 :EIG00051: 1.0962200 1.1734976 1.1734976 1.2276097 1.2315532 :EIG00056: 1.3164203 1.3193850 1.3193850 1.5212117 1.5212117 :EIG00061: 1.5240206 1.5240206 1.5715936 1.6129980 1.6517205 :EIG00066: 1.6517205 1.6727508 1.7209829 1.7264938 1.8543451 :EIG00071: 1.9642214 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180343 0.242400 2.00000000 :BAN00031: 31 0.220991 0.266633 2.00000000 :BAN00032: 32 0.234131 0.332037 2.00000000 :BAN00033: 33 0.263779 0.332037 2.00000000 :BAN00034: 34 0.271618 0.345557 2.00000000 :BAN00035: 35 0.285527 0.374808 2.00000000 :BAN00036: 36 0.298725 0.391368 1.93087096 :BAN00037: 37 0.336042 0.421623 1.89827304 :BAN00038: 38 0.336573 0.428292 1.87213459 :BAN00039: 39 0.366776 0.523695 0.19547049 :BAN00040: 40 0.367357 0.554651 0.10325091 :BAN00041: 41 0.438340 0.662118 0.00000000 :BAN00042: 42 0.438392 0.679561 0.00000000 :BAN00043: 43 0.601224 0.821172 0.00000000 :BAN00044: 44 0.605622 0.839682 0.00000000 :BAN00045: 45 0.631626 0.911417 0.00000000 Energy to separate low and high energystates: -0.00660 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88587 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.231582 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4459 6.5116 6.2425 0.0254 2.1595 4.3521 0.0000 1.2991 1.2339 1.2365 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1581 -0.2537 6.0924 -3.4429 0.0161 -0.4832 0.0044 -0.6587 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2879 0.1764 0.4192 0.2125 6.2264 0.3242 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.233928 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125738 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0035 1.1339 9.9771 0.0092 0.3886 0.7453 0.0000 1.9973 1.9978 1.9942 3.9879 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6600 -0.2150 0.0684 -0.2058 9.9191 -1.2916 0.0002 -2.0313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3434 0.1397 1.0654 0.2165 0.0579 0.3042 0.0090 0.3216 :VZZ002: EFG INSIDE SPHERE 2 = -2.253386 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878615 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3765 6.3769 0.1077 0.0145 2.1459 4.2310 0.0000 0.0264 0.0308 0.0130 0.0376 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1283 -4.8024 6.0417 -2.6347 0.0089 -0.2594 0.0015 -0.4307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2482 0.1879 0.3352 0.2235 0.0988 0.2579 0.0130 0.2602 :VZZ003: EFG INSIDE SPHERE 3 = -1.099546 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.317631597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.927613818 = 26.1383589555 sum_i Sigma_oo(i)*n(i)/2= 81.6970720253 *n/2= 81.5737977543 :EORB -0.682976501342 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398130884 Ry :2S 001: 2S -59.324786497 Ry :2PP001: 2P* -51.026758622 Ry :2P 001: 2P -50.109356271 Ry :3S 001: 3S -5.991759913 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 52.813 0.000 0.000 -52.813 :1S 002: 1S -804.518261927 Ry :2S 002: 2S -99.917157502 Ry :2PP002: 2P* -88.775458967 Ry :2P 002: 2P -86.432927738 Ry :3S 002: 3S -11.515023075 Ry :3PP002: 3P* -7.842556165 Ry :3P 002: 3P -7.528307832 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 40.626 0.000 0.000 40.626 :1S 003: 1S -91.801147486 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.092090 0.000000 14883.163147 14889.255237 :RTO002: 2 27.428756 0.000000 31233.448920 31260.877676 :RTO003: 3 71.076749 0.000000 1081.933322 1153.010071 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5280638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309518 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245354 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5318552 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309075 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245345 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000575 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000387 :DIS : CHARGE DISTANCE ( 0.0000937 for atom 1 spin 1) 0.0000633 :BIG check (qbig,qrms,qtot) 0.312D-04 0.476D-04 0.633D-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 5.41843 DISTAN 0.0000200 :CHARG: CLM CHARGE TOTAL 3.35119 DISTAN 0.0000235 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.2096 Expected 0.3319 Next 0.7072 All 0.1830 :INFO : Bounds 0.373D+00 0.200D+00 0.141D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 4.378 RED 0.210 PRED 0.332 NEXT 0.707 :INFO : DMIXM and Projections 0.141D+00 0.707D+00 :DIRP : |BROYD|= 0.885D-04 |PRATT|= 0.527D-04 ANGLE= 18.3 DEGREES :DIRB : |BROYD|= 0.243D-03 |PRATT|= 0.172D-03 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5318483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309114 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245377 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786268 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.405115 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.378 0.000 0.000 0.378 partial forces :FOR003: 3.ATOM 78.344 0.000 0.000 -78.344 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.378 partial forces :FCA003: 3.ATOM 0.000 0.000 -78.344 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.378000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -78.344000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41963E+00 :EFG001: EFG = 0.25925 *10**21 V / m**2 V20 TOT/SRF= 0.22452 0.01957 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12963 0.00000 0.00000 -0.12963 0.00000 0.00000 0.00000 -0.12963 0.00000 0.00000 -0.12963 0.00000 0.00000 0.00000 0.25925 0.00000 0.00000 0.25925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.25166 *10**21 V / m**2 V20 TOT/SRF= -1.95000 -0.00965 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12583 0.00000 0.00000 1.12583 0.00000 0.00000 0.00000 1.12583 0.00000 0.00000 1.12583 0.00000 0.00000 0.00000 -2.25166 0.00000 0.00000 -2.25166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43417E+00 :EFG003: EFG = -1.10236 *10**21 V / m**2 V20 TOT/SRF= -0.95467 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55118 0.00000 0.00000 0.55118 0.00000 0.00000 0.00000 0.55118 0.00000 0.00000 0.55118 0.00000 0.00000 0.00000 -1.10236 0.00000 0.00000 -1.10236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 53.067 0.000 0.000 53.067 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 118.951 0.000 0.000 -118.951 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203558E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203558E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1853987E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1853987E-02 :DEN : DENSITY INTEGRALS = -6085.396621 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52485 -0.46331 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02484 0.52485 -0.54969 v5,v5c,v5x -1.21746 -0.46331 -0.75414 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00125 0.69828 -0.69703 v5,v5c,v5x 0.00125 0.69828 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0977872 -5.0977527 -3.5021347 -3.5021347 -3.4960328 :EIG00006: -3.4960328 -3.4954576 -3.4941225 -2.6555073 -2.6555073 :EIG00011: -2.6552885 -2.6552885 -2.6531157 -2.6528226 -1.2929612 :EIG00016: -1.2927760 -1.2922805 -1.2920082 -1.2917945 -1.2917945 :EIG00021: -1.2914497 -1.2914497 -1.2908866 -1.2908301 -0.3417156 :EIG00026: -0.1914954 0.0508448 0.1583915 0.2175378 0.2175378 :EIG00031: 0.2342678 0.3167844 0.3249908 0.3249908 0.3323311 :EIG00036: 0.3913680 0.4059739 0.4059739 0.4337224 0.5395380 :EIG00041: 0.6561301 0.6795257 0.6795257 0.7231729 0.7347814 :EIG00046: 0.8016419 0.8210496 0.8210496 0.9996541 1.0037993 :EIG00051: 1.0962206 1.1734976 1.1734976 1.2276093 1.2315550 :EIG00056: 1.3164196 1.3193855 1.3193855 1.5212115 1.5212115 :EIG00061: 1.5240222 1.5240222 1.5715949 1.6129990 1.6517208 :EIG00066: 1.6517208 1.6727501 1.7209844 1.7264937 1.8543459 :EIG00071: 1.9642213 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180344 0.242402 2.00000000 :BAN00031: 31 0.220992 0.266636 2.00000000 :BAN00032: 32 0.234132 0.332040 2.00000000 :BAN00033: 33 0.263781 0.332040 2.00000000 :BAN00034: 34 0.271620 0.345560 2.00000000 :BAN00035: 35 0.285530 0.374809 2.00000000 :BAN00036: 36 0.298728 0.391372 1.93086941 :BAN00037: 37 0.336045 0.421624 1.89826804 :BAN00038: 38 0.336577 0.428293 1.87212758 :BAN00039: 39 0.366779 0.523697 0.19548118 :BAN00040: 40 0.367359 0.554653 0.10325379 :BAN00041: 41 0.438342 0.662119 0.00000000 :BAN00042: 42 0.438395 0.679561 0.00000000 :BAN00043: 43 0.601225 0.821173 0.00000000 :BAN00044: 44 0.605623 0.839683 0.00000000 :BAN00045: 45 0.631628 0.911418 0.00000000 Energy to separate low and high energystates: -0.00660 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88588 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48267 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.231560 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4459 6.5116 6.2425 0.0254 2.1596 4.3521 0.0000 1.2991 1.2339 1.2364 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1581 -0.2537 6.0924 -3.4429 0.0161 -0.4832 0.0044 -0.6587 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2879 0.1764 0.4192 0.2125 6.2263 0.3242 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.233305 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125739 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0035 1.1339 9.9771 0.0092 0.3886 0.7453 0.0000 1.9973 1.9978 1.9942 3.9879 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6600 -0.2150 0.0684 -0.2058 9.9191 -1.2916 0.0002 -2.0313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3434 0.1397 1.0654 0.2165 0.0579 0.3042 0.0090 0.3216 :VZZ002: EFG INSIDE SPHERE 2 = -2.253124 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878622 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3765 6.3769 0.1077 0.0145 2.1459 4.2310 0.0000 0.0264 0.0308 0.0130 0.0376 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1283 -4.8024 6.0417 -2.6347 0.0089 -0.2594 0.0015 -0.4307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2482 0.1879 0.3352 0.2235 0.0988 0.2579 0.0130 0.2602 :VZZ003: EFG INSIDE SPHERE 3 = -1.099557 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.317354460 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.927613818 = 26.1383589555 sum_i Sigma_oo(i)*n(i)/2= 81.6970720253 *n/2= 81.5737977543 :EORB -0.682976501342 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398132893 Ry :2S 001: 2S -59.324786122 Ry :2PP001: 2P* -51.026758575 Ry :2P 001: 2P -50.109356195 Ry :3S 001: 3S -5.991756315 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 52.731 0.000 0.000 -52.731 :1S 002: 1S -804.518231545 Ry :2S 002: 2S -99.917131092 Ry :2PP002: 2P* -88.775431752 Ry :2P 002: 2P -86.432900625 Ry :3S 002: 3S -11.515009702 Ry :3PP002: 3P* -7.842543006 Ry :3P 002: 3P -7.528294922 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 40.620 0.000 0.000 40.620 :1S 003: 1S -91.801154884 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.092078 0.000000 14883.163208 14889.255286 :RTO002: 2 27.428715 0.000000 31233.448537 31260.877253 :RTO003: 3 71.076921 0.000000 1081.933318 1153.010239 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5280928 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309295 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245363 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786221 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5318483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309114 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245377 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786268 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000751 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000281 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000232 :DIS : CHARGE DISTANCE ( 0.0000751 for atom 1 spin 1) 0.0000421 :BIG check (qbig,qrms,qtot) 0.250D-04 0.341D-04 0.421D-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 5.41842 DISTAN 0.0000152 :CHARG: CLM CHARGE TOTAL 3.35119 DISTAN 0.0000159 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.7199 Expected 0.7072 Next 0.4202 All 0.6849 :INFO : Bounds 0.200D+00 0.200D+00 0.238D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.225 RED 0.720 PRED 0.707 NEXT 0.420 :INFO : DMIXM and Projections 0.200D+00 0.420D+00 :DIRP : |BROYD|= 0.167D-03 |PRATT|= 0.547D-04 ANGLE= 13.9 DEGREES :DIRB : |BROYD|= 0.404D-03 |PRATT|= 0.166D-03 ANGLE= 17.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5318410 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309202 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786247 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.405109 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.336 0.000 0.000 0.336 partial forces :FOR003: 3.ATOM 78.331 0.000 0.000 -78.331 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.336 partial forces :FCA003: 3.ATOM 0.000 0.000 -78.331 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.336000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -78.331000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41963E+00 :EFG001: EFG = 0.25646 *10**21 V / m**2 V20 TOT/SRF= 0.22210 0.01958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12823 0.00000 0.00000 -0.12823 0.00000 0.00000 0.00000 -0.12823 0.00000 0.00000 -0.12823 0.00000 0.00000 0.00000 0.25646 0.00000 0.00000 0.25646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.25311 *10**21 V / m**2 V20 TOT/SRF= -1.95125 -0.00969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12655 0.00000 0.00000 1.12655 0.00000 0.00000 0.00000 1.12655 0.00000 0.00000 1.12655 0.00000 0.00000 0.00000 -2.25311 0.00000 0.00000 -2.25311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43417E+00 :EFG003: EFG = -1.10227 *10**21 V / m**2 V20 TOT/SRF= -0.95459 -0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55113 0.00000 0.00000 0.55113 0.00000 0.00000 0.00000 0.55113 0.00000 0.00000 0.55113 0.00000 0.00000 0.00000 -1.10227 0.00000 0.00000 -1.10227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 52.615 0.000 0.000 52.615 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 118.870 0.000 0.000 -118.870 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110957E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3110957E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203619E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203619E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854047E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854047E-02 :DEN : DENSITY INTEGRALS = -6085.397150 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52486 -0.46330 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02483 0.52486 -0.54969 v5,v5c,v5x -1.21745 -0.46330 -0.75415 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00125 0.69827 -0.69703 v5,v5c,v5x 0.00125 0.69827 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0977924 -5.0977579 -3.5021338 -3.5021338 -3.4960319 :EIG00006: -3.4960319 -3.4954538 -3.4941187 -2.6555136 -2.6555136 :EIG00011: -2.6552947 -2.6552947 -2.6531213 -2.6528282 -1.2929549 :EIG00016: -1.2927696 -1.2922741 -1.2920018 -1.2917862 -1.2917862 :EIG00021: -1.2914414 -1.2914414 -1.2908777 -1.2908211 -0.3417169 :EIG00026: -0.1914977 0.0508486 0.1583925 0.2175378 0.2175378 :EIG00031: 0.2342687 0.3167868 0.3249908 0.3249908 0.3323321 :EIG00036: 0.3913688 0.4059736 0.4059736 0.4337230 0.5395425 :EIG00041: 0.6561297 0.6795245 0.6795245 0.7231731 0.7347802 :EIG00046: 0.8016383 0.8210530 0.8210530 0.9996547 1.0038016 :EIG00051: 1.0962221 1.1734959 1.1734959 1.2276091 1.2315588 :EIG00056: 1.3164167 1.3193846 1.3193846 1.5212108 1.5212108 :EIG00061: 1.5240260 1.5240260 1.5715969 1.6129981 1.6517215 :EIG00066: 1.6517215 1.6727495 1.7209851 1.7264917 1.8543490 :EIG00071: 1.9642212 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180344 0.242404 2.00000000 :BAN00031: 31 0.220991 0.266638 2.00000000 :BAN00032: 32 0.234133 0.332040 2.00000000 :BAN00033: 33 0.263783 0.332040 2.00000000 :BAN00034: 34 0.271621 0.345561 2.00000000 :BAN00035: 35 0.285532 0.374809 2.00000000 :BAN00036: 36 0.298732 0.391373 1.93086982 :BAN00037: 37 0.336047 0.421623 1.89826902 :BAN00038: 38 0.336579 0.428292 1.87212992 :BAN00039: 39 0.366781 0.523698 0.19547920 :BAN00040: 40 0.367361 0.554656 0.10325202 :BAN00041: 41 0.438344 0.662118 0.00000000 :BAN00042: 42 0.438397 0.679560 0.00000000 :BAN00043: 43 0.601226 0.821173 0.00000000 :BAN00044: 44 0.605624 0.839682 0.00000000 :BAN00045: 45 0.631630 0.911419 0.00000000 Energy to separate low and high energystates: -0.00660 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88588 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4459 6.5116 6.2457 0.0255 2.1581 4.3535 0.0000 1.3179 1.2481 1.2128 2.4669 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2527 6.0944 -3.4418 0.0155 -0.4958 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2852 0.1772 0.4172 0.2118 6.2302 0.3232 0.0211 0.2619 :VZZ001: EFG INSIDE SPHERE 1 = -0.260632 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9776 0.0093 0.3881 0.7446 0.0000 1.9974 1.9980 1.9943 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6422 -0.2160 0.0735 -0.2038 9.9193 -1.2916 0.0002 -2.0229 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3603 0.1376 1.0591 0.2157 0.0583 0.3034 0.0091 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.220387 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877477 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3763 6.3763 0.1074 0.0146 2.1460 4.2302 0.0000 0.0263 0.0307 0.0130 0.0374 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1332 -4.7916 6.0414 -2.6348 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2430 0.1885 0.3349 0.2214 0.0987 0.2558 0.0131 0.2586 :VZZ003: EFG INSIDE SPHERE 3 = -1.116334 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.338060697 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4632727257 = 26.2070123199 sum_i Sigma_oo(i)*n(i)/2= 82.1269865601 *n/2= 82.1621417603 :EORB -0.690721068616 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398142790 Ry :2S 001: 2S -59.324791499 Ry :2PP001: 2P* -51.026764585 Ry :2P 001: 2P -50.109362148 Ry :3S 001: 3S -5.991754476 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 52.460 0.000 0.000 -52.460 :1S 002: 1S -804.518204063 Ry :2S 002: 2S -99.917107684 Ry :2PP002: 2P* -88.775407483 Ry :2P 002: 2P -86.432876465 Ry :3S 002: 3S -11.515000715 Ry :3PP002: 3P* -7.842534228 Ry :3P 002: 3P -7.528286417 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 40.605 0.000 0.000 40.605 :1S 003: 1S -91.801172472 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.092113 0.000000 14883.163335 14889.255448 :RTO002: 2 27.394287 0.000000 31233.448125 31260.842412 :RTO003: 3 71.075794 0.000000 1081.933320 1153.009114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5270131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229343 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8774767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5318410 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309202 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786247 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0090735 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015063 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010932 :DIS : CHARGE DISTANCE ( 0.0090735 for atom 1 spin 1) 0.0038910 :BIG check (qbig,qrms,qtot) 0.302D-02 0.378D-02 0.389D-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 5.41838 DISTAN 0.0012323 :CHARG: CLM CHARGE TOTAL 3.35119 DISTAN 0.0023305 :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 118.3476 Expected 0.4202 Next 0.0078 All 140.7332 :INFO : Bounds 0.100D+00 0.200D+00 0.128D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.241 RED 118.348 PRED 0.420 NEXT 0.008 :INFO : DMIXM and Projections 0.100D+00 0.782D-02 :DIRP : |BROYD|= 0.447D-03 |PRATT|= 0.223D-02 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.200D-02 |PRATT|= 0.117D-01 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5318295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309355 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245212 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433652 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.155 0.000 0.000 0.155 partial forces :FOR003: 3.ATOM 78.265 0.000 0.000 -78.265 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.155 partial forces :FCA003: 3.ATOM 0.000 0.000 -78.265 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.155000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -78.265000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41967E+00 :EFG001: EFG = 0.25859 *10**21 V / m**2 V20 TOT/SRF= 0.22394 0.01961 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12929 0.00000 0.00000 -0.12929 0.00000 0.00000 0.00000 -0.12929 0.00000 0.00000 -0.12929 0.00000 0.00000 0.00000 0.25859 0.00000 0.00000 0.25859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.25020 *10**21 V / m**2 V20 TOT/SRF= -1.94873 -0.00967 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12510 0.00000 0.00000 1.12510 0.00000 0.00000 0.00000 1.12510 0.00000 0.00000 1.12510 0.00000 0.00000 0.00000 -2.25020 0.00000 0.00000 -2.25020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43415E+00 :EFG003: EFG = -1.10270 *10**21 V / m**2 V20 TOT/SRF= -0.95496 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55135 0.00000 0.00000 0.55135 0.00000 0.00000 0.00000 0.55135 0.00000 0.00000 0.55135 0.00000 0.00000 0.00000 -1.10270 0.00000 0.00000 -1.10270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 53.808 0.000 0.000 53.808 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 119.178 0.000 0.000 -119.178 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111249E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111249E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203809E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203809E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854422E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854422E-02 :DEN : DENSITY INTEGRALS = -6085.394917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52480 -0.46326 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02488 0.52480 -0.54968 v5,v5c,v5x -1.21742 -0.46326 -0.75416 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00125 0.69828 -0.69703 v5,v5c,v5x 0.00125 0.69828 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0978035 -5.0977690 -3.5021468 -3.5021468 -3.4960452 :EIG00006: -3.4960452 -3.4954524 -3.4941174 -2.6555244 -2.6555244 :EIG00011: -2.6553055 -2.6553055 -2.6531307 -2.6528377 -1.2929667 :EIG00016: -1.2927815 -1.2922860 -1.2920137 -1.2917995 -1.2917995 :EIG00021: -1.2914547 -1.2914547 -1.2908914 -1.2908348 -0.3417077 :EIG00026: -0.1914927 0.0508450 0.1584041 0.2175464 0.2175464 :EIG00031: 0.2342699 0.3167868 0.3249962 0.3249962 0.3323381 :EIG00036: 0.3913642 0.4059787 0.4059787 0.4337125 0.5395266 :EIG00041: 0.6561333 0.6795189 0.6795189 0.7231664 0.7347821 :EIG00046: 0.8016423 0.8210426 0.8210426 0.9996521 1.0037940 :EIG00051: 1.0962183 1.1735054 1.1735054 1.2275942 1.2315472 :EIG00056: 1.3164188 1.3193819 1.3193819 1.5212127 1.5212127 :EIG00061: 1.5240110 1.5240110 1.5715910 1.6130156 1.6517152 :EIG00066: 1.6517152 1.6727463 1.7209817 1.7265062 1.8543406 :EIG00071: 1.9642159 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180358 0.242407 2.00000000 :BAN00031: 31 0.220996 0.266642 2.00000000 :BAN00032: 32 0.234146 0.332046 2.00000000 :BAN00033: 33 0.263792 0.332046 2.00000000 :BAN00034: 34 0.271626 0.345566 2.00000000 :BAN00035: 35 0.285535 0.374812 2.00000000 :BAN00036: 36 0.298719 0.391368 1.93086504 :BAN00037: 37 0.336052 0.421633 1.89826412 :BAN00038: 38 0.336582 0.428303 1.87212950 :BAN00039: 39 0.366783 0.523693 0.19548673 :BAN00040: 40 0.367363 0.554649 0.10325462 :BAN00041: 41 0.438336 0.662121 0.00000000 :BAN00042: 42 0.438389 0.679554 0.00000000 :BAN00043: 43 0.601218 0.821164 0.00000000 :BAN00044: 44 0.605613 0.839681 0.00000000 :BAN00045: 45 0.631618 0.911420 0.00000000 Energy to separate low and high energystates: -0.00659 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88587 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234810 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4459 6.5116 6.2457 0.0255 2.1581 4.3535 0.0000 1.3179 1.2481 1.2129 2.4668 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2527 6.0944 -3.4418 0.0155 -0.4958 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2852 0.1772 0.4172 0.2118 6.2303 0.3232 0.0211 0.2619 :VZZ001: EFG INSIDE SPHERE 1 = -0.256599 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124136 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9776 0.0093 0.3881 0.7446 0.0000 1.9974 1.9980 1.9943 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6423 -0.2160 0.0735 -0.2038 9.9193 -1.2916 0.0002 -2.0231 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3603 0.1376 1.0591 0.2157 0.0583 0.3034 0.0091 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.220564 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877506 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3763 6.3763 0.1074 0.0146 2.1460 4.2302 0.0000 0.0263 0.0308 0.0130 0.0374 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1332 -4.7916 6.0414 -2.6348 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2430 0.1885 0.3349 0.2214 0.0988 0.2558 0.0131 0.2586 :VZZ003: EFG INSIDE SPHERE 3 = -1.116381 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.338477795 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4632727257 = 26.2070123199 sum_i Sigma_oo(i)*n(i)/2= 82.1269865601 *n/2= 82.1621417603 :EORB -0.690721068616 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398186872 Ry :2S 001: 2S -59.324835905 Ry :2PP001: 2P* -51.026809555 Ry :2P 001: 2P -50.109407055 Ry :3S 001: 3S -5.991765522 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 53.231 0.000 0.000 -53.231 :1S 002: 1S -804.518239549 Ry :2S 002: 2S -99.917137629 Ry :2PP002: 2P* -88.775438463 Ry :2P 002: 2P -86.432907313 Ry :3S 002: 3S -11.515015351 Ry :3PP002: 3P* -7.842548614 Ry :3P 002: 3P -7.528300508 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 40.685 0.000 0.000 40.685 :1S 003: 1S -91.801174733 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.091856 0.000000 14883.164041 14889.255897 :RTO002: 2 27.394325 0.000000 31233.448594 31260.842919 :RTO003: 3 71.076242 0.000000 1081.933333 1153.009575 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5270303 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229339 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8775057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5318295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309355 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245212 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0088646 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015065 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010707 :DIS : CHARGE DISTANCE ( 0.0088646 for atom 1 spin 1) 0.0038139 :BIG check (qbig,qrms,qtot) 0.295D-02 0.370D-02 0.381D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41847 DISTAN 0.0012044 :CHARG: CLM CHARGE TOTAL 3.35120 DISTAN 0.0022787 :REDuction and DMIX in Broyd: 1.0924 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9776 Expected 0.0078 Next 0.0057 All 0.9778 :INFO : Bounds 0.102D+00 0.200D+00 0.175D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.242 RED 0.978 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.102D+00 0.571D-02 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.223D-02 ANGLE= 135.2 DEGREES :DIRB : |BROYD|= 0.893D-03 |PRATT|= 0.117D-01 ANGLE= 144.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5318294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245272 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786257 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433644 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.577 0.000 0.000 0.577 partial forces :FOR003: 3.ATOM 78.493 0.000 0.000 -78.493 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.577 partial forces :FCA003: 3.ATOM 0.000 0.000 -78.493 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.577000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -78.493000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41965E+00 :EFG001: EFG = 0.25697 *10**21 V / m**2 V20 TOT/SRF= 0.22255 0.01961 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12849 0.00000 0.00000 -0.12849 0.00000 0.00000 0.00000 -0.12849 0.00000 0.00000 -0.12849 0.00000 0.00000 0.00000 0.25697 0.00000 0.00000 0.25697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.25202 *10**21 V / m**2 V20 TOT/SRF= -1.95030 -0.00969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12601 0.00000 0.00000 1.12601 0.00000 0.00000 0.00000 1.12601 0.00000 0.00000 1.12601 0.00000 0.00000 0.00000 -2.25202 0.00000 0.00000 -2.25202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43416E+00 :EFG003: EFG = -1.10246 *10**21 V / m**2 V20 TOT/SRF= -0.95476 -0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55123 0.00000 0.00000 0.55123 0.00000 0.00000 0.00000 0.55123 0.00000 0.00000 0.55123 0.00000 0.00000 0.00000 -1.10246 0.00000 0.00000 -1.10246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 53.122 0.000 0.000 53.122 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 119.018 0.000 0.000 -119.018 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111121E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111121E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203775E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203775E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854296E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854296E-02 :DEN : DENSITY INTEGRALS = -6085.395883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52483 -0.46327 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02485 0.52483 -0.54969 v5,v5c,v5x -1.21743 -0.46327 -0.75416 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00125 0.69828 -0.69703 v5,v5c,v5x 0.00125 0.69828 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0978033 -5.0977688 -3.5021415 -3.5021415 -3.4960398 :EIG00006: -3.4960398 -3.4954544 -3.4941193 -2.6555249 -2.6555249 :EIG00011: -2.6553060 -2.6553060 -2.6531315 -2.6528385 -1.2929590 :EIG00016: -1.2927737 -1.2922782 -1.2920059 -1.2917903 -1.2917903 :EIG00021: -1.2914455 -1.2914455 -1.2908817 -1.2908251 -0.3417119 :EIG00026: -0.1914956 0.0508482 0.1584000 0.2175419 0.2175419 :EIG00031: 0.2342700 0.3167863 0.3249932 0.3249932 0.3323343 :EIG00036: 0.3913665 0.4059760 0.4059760 0.4337171 0.5395351 :EIG00041: 0.6561317 0.6795201 0.6795201 0.7231686 0.7347808 :EIG00046: 0.8016386 0.8210485 0.8210485 0.9996531 1.0037980 :EIG00051: 1.0962203 1.1735007 1.1735007 1.2276001 1.2315537 :EIG00056: 1.3164167 1.3193827 1.3193827 1.5212116 1.5212116 :EIG00061: 1.5240189 1.5240189 1.5715943 1.6130080 1.6517178 :EIG00066: 1.6517178 1.6727469 1.7209834 1.7264991 1.8543452 :EIG00071: 1.9642178 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180352 0.242406 2.00000000 :BAN00031: 31 0.220993 0.266640 2.00000000 :BAN00032: 32 0.234140 0.332043 2.00000000 :BAN00033: 33 0.263789 0.332043 2.00000000 :BAN00034: 34 0.271624 0.345563 2.00000000 :BAN00035: 35 0.285534 0.374811 2.00000000 :BAN00036: 36 0.298726 0.391371 1.93086513 :BAN00037: 37 0.336050 0.421628 1.89826304 :BAN00038: 38 0.336581 0.428298 1.87212552 :BAN00039: 39 0.366781 0.523695 0.19548611 :BAN00040: 40 0.367361 0.554654 0.10325168 :BAN00041: 41 0.438340 0.662120 0.00000000 :BAN00042: 42 0.438392 0.679556 0.00000000 :BAN00043: 43 0.601220 0.821168 0.00000000 :BAN00044: 44 0.605617 0.839681 0.00000000 :BAN00045: 45 0.631624 0.911420 0.00000000 Energy to separate low and high energystates: -0.00660 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88588 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234827 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4459 6.5116 6.2457 0.0255 2.1581 4.3535 0.0000 1.3179 1.2481 1.2129 2.4668 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2527 6.0944 -3.4418 0.0155 -0.4958 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2852 0.1772 0.4172 0.2118 6.2303 0.3232 0.0211 0.2619 :VZZ001: EFG INSIDE SPHERE 1 = -0.258701 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9776 0.0093 0.3881 0.7446 0.0000 1.9974 1.9980 1.9943 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6422 -0.2160 0.0735 -0.2038 9.9193 -1.2916 0.0002 -2.0230 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3603 0.1376 1.0591 0.2157 0.0583 0.3034 0.0091 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.220229 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877494 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3763 6.3763 0.1074 0.0146 2.1460 4.2302 0.0000 0.0263 0.0308 0.0130 0.0374 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1332 -4.7916 6.0414 -2.6348 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2430 0.1885 0.3349 0.2214 0.0987 0.2558 0.0131 0.2586 :VZZ003: EFG INSIDE SPHERE 3 = -1.116360 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.338324043 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4632727257 = 26.2070123199 sum_i Sigma_oo(i)*n(i)/2= 82.1269865601 *n/2= 82.1621417603 :EORB -0.690721068616 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398178223 Ry :2S 001: 2S -59.324823854 Ry :2PP001: 2P* -51.026797743 Ry :2P 001: 2P -50.109395227 Ry :3S 001: 3S -5.991761546 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 52.796 0.000 0.000 -52.796 :1S 002: 1S -804.518213944 Ry :2S 002: 2S -99.917115888 Ry :2PP002: 2P* -88.775415966 Ry :2P 002: 2P -86.432884912 Ry :3S 002: 3S -11.515005336 Ry :3PP002: 3P* -7.842538781 Ry :3P 002: 3P -7.528290901 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 40.646 0.000 0.000 40.646 :1S 003: 1S -91.801186679 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.091954 0.000000 14883.163862 14889.255816 :RTO002: 2 27.394309 0.000000 31233.448244 31260.842553 :RTO003: 3 71.076259 0.000000 1081.933334 1153.009593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5270201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229341 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8774936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5318294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245272 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786257 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0089473 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015024 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010773 :DIS : CHARGE DISTANCE ( 0.0089473 for atom 1 spin 1) 0.0038423 :BIG check (qbig,qrms,qtot) 0.298D-02 0.373D-02 0.384D-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 5.41842 DISTAN 0.0012171 :CHARG: CLM CHARGE TOTAL 3.35120 DISTAN 0.0022992 :REDuction and DMIX in Broyd: 1.0923 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0097 Expected 0.0057 Next 0.0049 All 1.0090 :INFO : Bounds 0.101D+00 0.200D+00 0.202D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.232 RED 1.010 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.101D+00 0.494D-02 :DIRP : |BROYD|= 0.393D-03 |PRATT|= 0.223D-02 ANGLE= 152.4 DEGREES :DIRB : |BROYD|= 0.191D-02 |PRATT|= 0.117D-01 ANGLE= 158.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5318295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245593 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786195 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433648 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.326 0.000 0.000 0.326 partial forces :FOR003: 3.ATOM 78.372 0.000 0.000 -78.372 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.326 partial forces :FCA003: 3.ATOM 0.000 0.000 -78.372 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.326000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -78.372000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41961E+00 :EFG001: EFG = 0.26081 *10**21 V / m**2 V20 TOT/SRF= 0.22586 0.01958 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13040 0.00000 0.00000 -0.13040 0.00000 0.00000 0.00000 -0.13040 0.00000 0.00000 -0.13040 0.00000 0.00000 0.00000 0.26081 0.00000 0.00000 0.26081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.25360 *10**21 V / m**2 V20 TOT/SRF= -1.95167 -0.00969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12680 0.00000 0.00000 1.12680 0.00000 0.00000 0.00000 1.12680 0.00000 0.00000 1.12680 0.00000 0.00000 0.00000 -2.25360 0.00000 0.00000 -2.25360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43417E+00 :EFG003: EFG = -1.10206 *10**21 V / m**2 V20 TOT/SRF= -0.95441 -0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55103 0.00000 0.00000 0.55103 0.00000 0.00000 0.00000 0.55103 0.00000 0.00000 0.55103 0.00000 0.00000 0.00000 -1.10206 0.00000 0.00000 -1.10206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 52.386 0.000 0.000 52.386 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 118.807 0.000 0.000 -118.807 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203691E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203691E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1853901E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1853901E-02 :DEN : DENSITY INTEGRALS = -6085.398372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52487 -0.46331 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02482 0.52487 -0.54969 v5,v5c,v5x -1.21745 -0.46331 -0.75414 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00125 0.69827 -0.69702 v5,v5c,v5x 0.00125 0.69827 -0.69702 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0977876 -5.0977531 -3.5021240 -3.5021240 -3.4960220 :EIG00006: -3.4960220 -3.4954683 -3.4941332 -2.6555083 -2.6555083 :EIG00011: -2.6552894 -2.6552894 -2.6531167 -2.6528237 -1.2929405 :EIG00016: -1.2927552 -1.2922597 -1.2919874 -1.2917718 -1.2917718 :EIG00021: -1.2914269 -1.2914269 -1.2908632 -1.2908067 -0.3417168 :EIG00026: -0.1914953 0.0508498 0.1583939 0.2175331 0.2175331 :EIG00031: 0.2342753 0.3167801 0.3249879 0.3249879 0.3323229 :EIG00036: 0.3913780 0.4059716 0.4059716 0.4337342 0.5395477 :EIG00041: 0.6561311 0.6795271 0.6795271 0.7231725 0.7347844 :EIG00046: 0.8016359 0.8210567 0.8210567 0.9996552 1.0038035 :EIG00051: 1.0962219 1.1734938 1.1734938 1.2276144 1.2315633 :EIG00056: 1.3164176 1.3193876 1.3193876 1.5212104 1.5212104 :EIG00061: 1.5240313 1.5240313 1.5715998 1.6129938 1.6517229 :EIG00066: 1.6517229 1.6727485 1.7209880 1.7264873 1.8543504 :EIG00071: 1.9642226 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180343 0.242403 2.00000000 :BAN00031: 31 0.220989 0.266635 2.00000000 :BAN00032: 32 0.234128 0.332036 2.00000000 :BAN00033: 33 0.263780 0.332036 2.00000000 :BAN00034: 34 0.271620 0.345555 2.00000000 :BAN00035: 35 0.285529 0.374808 2.00000000 :BAN00036: 36 0.298735 0.391382 1.93086661 :BAN00037: 37 0.336045 0.421621 1.89825636 :BAN00038: 38 0.336580 0.428289 1.87210480 :BAN00039: 39 0.366776 0.523699 0.19552197 :BAN00040: 40 0.367356 0.554660 0.10325704 :BAN00041: 41 0.438345 0.662120 0.00000000 :BAN00042: 42 0.438397 0.679563 0.00000000 :BAN00043: 43 0.601227 0.821176 0.00000000 :BAN00044: 44 0.605625 0.839684 0.00000000 :BAN00045: 45 0.631635 0.911421 0.00000000 Energy to separate low and high energystates: -0.00660 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88588 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4459 6.5116 6.2457 0.0255 2.1581 4.3535 0.0000 1.3180 1.2480 1.2128 2.4669 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1608 -0.2527 6.0944 -3.4418 0.0155 -0.4958 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2852 0.1772 0.4172 0.2118 6.2303 0.3232 0.0211 0.2619 :VZZ001: EFG INSIDE SPHERE 1 = -0.267792 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124119 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1326 9.9776 0.0093 0.3881 0.7446 0.0000 1.9974 1.9980 1.9943 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6422 -0.2160 0.0735 -0.2038 9.9193 -1.2915 0.0002 -2.0229 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3603 0.1376 1.0591 0.2157 0.0583 0.3034 0.0091 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.220345 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877471 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3763 6.3763 0.1074 0.0146 2.1460 4.2302 0.0000 0.0263 0.0307 0.0130 0.0374 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1332 -4.7916 6.0414 -2.6348 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2430 0.1885 0.3349 0.2214 0.0987 0.2558 0.0131 0.2586 :VZZ003: EFG INSIDE SPHERE 3 = -1.116318 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.337681572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4632727257 = 26.2070123199 sum_i Sigma_oo(i)*n(i)/2= 82.1269865601 *n/2= 82.1621417603 :EORB -0.690721068616 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398136703 Ry :2S 001: 2S -59.324781585 Ry :2PP001: 2P* -51.026754957 Ry :2P 001: 2P -50.109352498 Ry :3S 001: 3S -5.991751881 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 52.300 0.000 0.000 -52.300 :1S 002: 1S -804.518185106 Ry :2S 002: 2S -99.917090037 Ry :2PP002: 2P* -88.775389658 Ry :2P 002: 2P -86.432858664 Ry :3S 002: 3S -11.514985357 Ry :3PP002: 3P* -7.842518975 Ry :3P 002: 3P -7.528271229 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 40.586 0.000 0.000 40.586 :1S 003: 1S -91.801162005 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.092203 0.000000 14883.163203 14889.255405 :RTO002: 2 27.394090 0.000000 31233.448025 31260.842114 :RTO003: 3 71.075575 0.000000 1081.933304 1153.008879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5270028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342462 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229161 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8774705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5318295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309064 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245593 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786195 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0091419 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015398 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010923 :DIS : CHARGE DISTANCE ( 0.0091419 for atom 1 spin 1) 0.0039247 :BIG check (qbig,qrms,qtot) 0.305D-02 0.381D-02 0.392D-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 5.41838 DISTAN 0.0012446 :CHARG: CLM CHARGE TOTAL 3.35119 DISTAN 0.0023490 :REDuction and DMIX in Broyd: 1.0922 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0221 Expected 0.0049 Next 0.0067 All 1.0217 :INFO : Bounds 0.992D-01 0.200D+00 0.150D+02 0.992D-01 :DIRM : MEMORY 8/8 RESCALE 4.266 RED 1.022 PRED 0.005 NEXT 0.007 :INFO : DMIXM and Projections 0.992D-01 0.665D-02 :DIRP : |BROYD|= 0.930D-03 |PRATT|= 0.225D-02 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.439D-02 |PRATT|= 0.117D-01 ANGLE= 24.7 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5318347 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309584 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1244917 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433659 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.086 0.000 0.000 0.086 partial forces :FOR003: 3.ATOM 78.221 0.000 0.000 -78.221 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.086 partial forces :FCA003: 3.ATOM 0.000 0.000 -78.221 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.086000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -78.221000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41970E+00 :EFG001: EFG = 0.25415 *10**21 V / m**2 V20 TOT/SRF= 0.22010 0.01964 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12707 0.00000 0.00000 -0.12707 0.00000 0.00000 0.00000 -0.12707 0.00000 0.00000 -0.12707 0.00000 0.00000 0.00000 0.25415 0.00000 0.00000 0.25415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.24989 *10**21 V / m**2 V20 TOT/SRF= -1.94846 -0.00969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12495 0.00000 0.00000 1.12495 0.00000 0.00000 0.00000 1.12495 0.00000 0.00000 1.12495 0.00000 0.00000 0.00000 -2.24989 0.00000 0.00000 -2.24989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43415E+00 :EFG003: EFG = -1.10309 *10**21 V / m**2 V20 TOT/SRF= -0.95530 -0.02187 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55155 0.00000 0.00000 0.55155 0.00000 0.00000 0.00000 0.55155 0.00000 0.00000 0.55155 0.00000 0.00000 0.00000 -1.10309 0.00000 0.00000 -1.10309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 54.133 0.000 0.000 54.133 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 119.272 0.000 0.000 -119.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111195E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111195E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203780E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854778E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854778E-02 :DEN : DENSITY INTEGRALS = -6085.395495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52478 -0.46323 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02490 0.52478 -0.54968 v5,v5c,v5x -1.21740 -0.46323 -0.75417 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00125 0.69828 -0.69703 v5,v5c,v5x 0.00125 0.69828 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0978076 -5.0977731 -3.5021581 -3.5021581 -3.4960566 :EIG00006: -3.4960566 -3.4954313 -3.4940963 -2.6555289 -2.6555289 :EIG00011: -2.6553101 -2.6553101 -2.6531334 -2.6528403 -1.2929619 :EIG00016: -1.2927766 -1.2922812 -1.2920088 -1.2917937 -1.2917937 :EIG00021: -1.2914489 -1.2914489 -1.2908852 -1.2908287 -0.3417039 :EIG00026: -0.1914926 0.0508460 0.1584087 0.2175557 0.2175557 :EIG00031: 0.2342654 0.3167973 0.3250030 0.3250030 0.3323523 :EIG00036: 0.3913560 0.4059838 0.4059838 0.4336998 0.5395205 :EIG00041: 0.6561350 0.6795158 0.6795158 0.7231658 0.7347800 :EIG00046: 0.8016440 0.8210380 0.8210380 0.9996526 1.0037917 :EIG00051: 1.0962184 1.1735104 1.1735104 1.2275843 1.2315431 :EIG00056: 1.3164177 1.3193792 1.3193792 1.5212133 1.5212133 :EIG00061: 1.5240042 1.5240042 1.5715895 1.6130267 1.6517129 :EIG00066: 1.6517129 1.6727457 1.7209790 1.7265156 1.8543393 :EIG00071: 1.9642128 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180365 0.242412 2.00000000 :BAN00031: 31 0.221001 0.266648 2.00000000 :BAN00032: 32 0.234157 0.332054 2.00000000 :BAN00033: 33 0.263801 0.332054 2.00000000 :BAN00034: 34 0.271632 0.345578 2.00000000 :BAN00035: 35 0.285542 0.374816 2.00000000 :BAN00036: 36 0.298716 0.391360 1.93086786 :BAN00037: 37 0.336060 0.421639 1.89827696 :BAN00038: 38 0.336586 0.428311 1.87215776 :BAN00039: 39 0.366792 0.523693 0.19544656 :BAN00040: 40 0.367372 0.554646 0.10325086 :BAN00041: 41 0.438336 0.662122 0.00000000 :BAN00042: 42 0.438389 0.679551 0.00000000 :BAN00043: 43 0.601215 0.821160 0.00000000 :BAN00044: 44 0.605610 0.839679 0.00000000 :BAN00045: 45 0.631612 0.911420 0.00000000 Energy to separate low and high energystates: -0.00659 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88587 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234752 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4459 6.5115 6.2457 0.0255 2.1581 4.3535 0.0000 1.3178 1.2482 1.2130 2.4667 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2527 6.0944 -3.4418 0.0155 -0.4958 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2852 0.1772 0.4172 0.2118 6.2302 0.3232 0.0211 0.2619 :VZZ001: EFG INSIDE SPHERE 1 = -0.247208 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9776 0.0093 0.3881 0.7446 0.0000 1.9974 1.9980 1.9943 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6423 -0.2160 0.0735 -0.2037 9.9193 -1.2916 0.0002 -2.0232 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3603 0.1376 1.0591 0.2157 0.0583 0.3034 0.0091 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.220239 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877526 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3763 6.3763 0.1074 0.0146 2.1460 4.2303 0.0000 0.0263 0.0308 0.0130 0.0374 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1333 -4.7916 6.0414 -2.6348 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2430 0.1886 0.3349 0.2214 0.0988 0.2558 0.0131 0.2586 :VZZ003: EFG INSIDE SPHERE 3 = -1.116427 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.338334109 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4632727257 = 26.2070123199 sum_i Sigma_oo(i)*n(i)/2= 82.1269865601 *n/2= 82.1621417603 :EORB -0.690721068616 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398192177 Ry :2S 001: 2S -59.324850014 Ry :2PP001: 2P* -51.026822864 Ry :2P 001: 2P -50.109420429 Ry :3S 001: 3S -5.991767627 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 53.472 0.000 0.000 -53.472 :1S 002: 1S -804.518207208 Ry :2S 002: 2S -99.917110073 Ry :2PP002: 2P* -88.775409772 Ry :2P 002: 2P -86.432878764 Ry :3S 002: 3S -11.515008363 Ry :3PP002: 3P* -7.842541913 Ry :3P 002: 3P -7.528294194 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 40.718 0.000 0.000 40.718 :1S 003: 1S -91.801173256 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.091687 0.000000 14883.164241 14889.255928 :RTO002: 2 27.394451 0.000000 31233.448038 31260.842489 :RTO003: 3 71.076419 0.000000 1081.933315 1153.009734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5270754 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341219 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229484 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8775263 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5318347 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309584 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1244917 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0087374 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010559 :DIS : CHARGE DISTANCE ( 0.0087374 for atom 1 spin 1) 0.0037472 :BIG check (qbig,qrms,qtot) 0.291D-02 0.364D-02 0.375D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41846 DISTAN 0.0011825 :CHARG: CLM CHARGE TOTAL 3.35120 DISTAN 0.0022415 :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9522 Expected 0.0067 Next 0.0059 All 0.9541 :INFO : Bounds 0.104D+00 0.200D+00 0.170D+02 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.256 RED 0.952 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.104D+00 0.587D-02 :DIRP : |BROYD|= 0.359D-03 |PRATT|= 0.223D-02 ANGLE= 150.9 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.117D-01 ANGLE= 154.3 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5318357 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245146 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786277 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433630 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.661 0.000 0.000 0.661 partial forces :FOR003: 3.ATOM 78.554 0.000 0.000 -78.554 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.661 partial forces :FCA003: 3.ATOM 0.000 0.000 -78.554 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.661000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -78.554000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41967E+00 :EFG001: EFG = 0.25581 *10**21 V / m**2 V20 TOT/SRF= 0.22154 0.01961 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12790 0.00000 0.00000 -0.12790 0.00000 0.00000 0.00000 -0.12790 0.00000 0.00000 -0.12790 0.00000 0.00000 0.00000 0.25581 0.00000 0.00000 0.25581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.25141 *10**21 V / m**2 V20 TOT/SRF= -1.94978 -0.00969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12570 0.00000 0.00000 1.12570 0.00000 0.00000 0.00000 1.12570 0.00000 0.00000 1.12570 0.00000 0.00000 0.00000 -2.25141 0.00000 0.00000 -2.25141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43416E+00 :EFG003: EFG = -1.10269 *10**21 V / m**2 V20 TOT/SRF= -0.95496 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55135 0.00000 0.00000 0.55135 0.00000 0.00000 0.00000 0.55135 0.00000 0.00000 0.55135 0.00000 0.00000 0.00000 -1.10269 0.00000 0.00000 -1.10269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 53.473 0.000 0.000 53.473 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 119.097 0.000 0.000 -119.097 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111088E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111088E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203707E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203707E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854431E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854431E-02 :DEN : DENSITY INTEGRALS = -6085.396445 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52482 -0.46326 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02487 0.52482 -0.54968 v5,v5c,v5x -1.21742 -0.46326 -0.75416 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00125 0.69828 -0.69703 v5,v5c,v5x 0.00125 0.69828 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0978007 -5.0977662 -3.5021452 -3.5021452 -3.4960436 :EIG00006: -3.4960436 -3.4954429 -3.4941078 -2.6555219 -2.6555219 :EIG00011: -2.6553030 -2.6553030 -2.6531278 -2.6528348 -1.2929562 :EIG00016: -1.2927710 -1.2922755 -1.2920032 -1.2917878 -1.2917878 :EIG00021: -1.2914430 -1.2914430 -1.2908793 -1.2908228 -0.3417092 :EIG00026: -0.1914942 0.0508473 0.1584027 0.2175478 0.2175478 :EIG00031: 0.2342688 0.3167920 0.3249978 0.3249978 0.3323426 :EIG00036: 0.3913639 0.4059795 0.4059795 0.4337125 0.5395304 :EIG00041: 0.6561331 0.6795201 0.6795201 0.7231687 0.7347812 :EIG00046: 0.8016412 0.8210449 0.8210449 0.9996536 1.0037961 :EIG00051: 1.0962200 1.1735041 1.1735041 1.2275956 1.2315503 :EIG00056: 1.3164175 1.3193820 1.3193820 1.5212123 1.5212123 :EIG00061: 1.5240142 1.5240142 1.5715930 1.6130142 1.6517168 :EIG00066: 1.6517168 1.6727471 1.7209823 1.7265049 1.8543434 :EIG00071: 1.9642166 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180356 0.242409 2.00000000 :BAN00031: 31 0.220997 0.266644 2.00000000 :BAN00032: 32 0.234146 0.332048 2.00000000 :BAN00033: 33 0.263793 0.332048 2.00000000 :BAN00034: 34 0.271628 0.345570 2.00000000 :BAN00035: 35 0.285538 0.374813 2.00000000 :BAN00036: 36 0.298723 0.391368 1.93087043 :BAN00037: 37 0.336055 0.421632 1.89827411 :BAN00038: 38 0.336584 0.428303 1.87214453 :BAN00039: 39 0.366787 0.523696 0.19547308 :BAN00040: 40 0.367367 0.554651 0.10325470 :BAN00041: 41 0.438340 0.662121 0.00000000 :BAN00042: 42 0.438393 0.679556 0.00000000 :BAN00043: 43 0.601220 0.821166 0.00000000 :BAN00044: 44 0.605616 0.839681 0.00000000 :BAN00045: 45 0.631621 0.911420 0.00000000 Energy to separate low and high energystates: -0.00660 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88588 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234792 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4459 6.5116 6.2457 0.0255 2.1581 4.3535 0.0000 1.3179 1.2481 1.2129 2.4668 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2527 6.0944 -3.4418 0.0155 -0.4958 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2852 0.1772 0.4172 0.2118 6.2302 0.3232 0.0211 0.2619 :VZZ001: EFG INSIDE SPHERE 1 = -0.254244 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124143 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9776 0.0093 0.3881 0.7446 0.0000 1.9974 1.9980 1.9943 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6423 -0.2160 0.0735 -0.2038 9.9193 -1.2916 0.0002 -2.0231 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3603 0.1376 1.0591 0.2157 0.0583 0.3034 0.0091 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.220299 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877506 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3763 6.3763 0.1074 0.0146 2.1460 4.2302 0.0000 0.0263 0.0308 0.0130 0.0374 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1332 -4.7916 6.0414 -2.6348 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2430 0.1886 0.3349 0.2214 0.0988 0.2558 0.0131 0.2586 :VZZ003: EFG INSIDE SPHERE 3 = -1.116387 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.338134100 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4632727257 = 26.2070123199 sum_i Sigma_oo(i)*n(i)/2= 82.1269865601 *n/2= 82.1621417603 :EORB -0.690721068616 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398169767 Ry :2S 001: 2S -59.324822881 Ry :2PP001: 2P* -51.026795907 Ry :2P 001: 2P -50.109393465 Ry :3S 001: 3S -5.991760855 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 53.026 0.000 0.000 -53.026 :1S 002: 1S -804.518202393 Ry :2S 002: 2S -99.917105831 Ry :2PP002: 2P* -88.775405539 Ry :2P 002: 2P -86.432874531 Ry :3S 002: 3S -11.515002284 Ry :3PP002: 3P* -7.842535837 Ry :3P 002: 3P -7.528288090 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 40.667 0.000 0.000 40.667 :1S 003: 1S -91.801171229 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.091880 0.000000 14883.163839 14889.255719 :RTO002: 2 27.394349 0.000000 31233.448058 31260.842407 :RTO003: 3 71.076132 0.000000 1081.933313 1153.009445 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5270534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229403 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8775057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5318357 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245146 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786277 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0088929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014782 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010697 :DIS : CHARGE DISTANCE ( 0.0088929 for atom 1 spin 1) 0.0038136 :BIG check (qbig,qrms,qtot) 0.296D-02 0.371D-02 0.381D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41842 DISTAN 0.0012060 :CHARG: CLM CHARGE TOTAL 3.35120 DISTAN 0.0022836 :REDuction and DMIX in Broyd: 1.0924 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0193 Expected 0.0059 Next 0.0051 All 1.0188 :INFO : Bounds 0.102D+00 0.200D+00 0.198D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.303 RED 1.019 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.102D+00 0.506D-02 :DIRP : |BROYD|= 0.640D-04 |PRATT|= 0.226D-02 ANGLE= 147.0 DEGREES :DIRB : |BROYD|= 0.286D-03 |PRATT|= 0.117D-01 ANGLE= 148.4 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5318364 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786269 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433639 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.447 0.000 0.000 0.447 partial forces :FOR003: 3.ATOM 78.430 0.000 0.000 -78.430 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.447 partial forces :FCA003: 3.ATOM 0.000 0.000 -78.430 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.447000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -78.430000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41966E+00 :EFG001: EFG = 0.25577 *10**21 V / m**2 V20 TOT/SRF= 0.22150 0.01961 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12788 0.00000 0.00000 -0.12788 0.00000 0.00000 0.00000 -0.12788 0.00000 0.00000 -0.12788 0.00000 0.00000 0.00000 0.25577 0.00000 0.00000 0.25577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.25173 *10**21 V / m**2 V20 TOT/SRF= -1.95006 -0.00969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12587 0.00000 0.00000 1.12587 0.00000 0.00000 0.00000 1.12587 0.00000 0.00000 1.12587 0.00000 0.00000 0.00000 -2.25173 0.00000 0.00000 -2.25173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43416E+00 :EFG003: EFG = -1.10262 *10**21 V / m**2 V20 TOT/SRF= -0.95490 -0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55131 0.00000 0.00000 0.55131 0.00000 0.00000 0.00000 0.55131 0.00000 0.00000 0.55131 0.00000 0.00000 0.00000 -1.10262 0.00000 0.00000 -1.10262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 53.351 0.000 0.000 53.351 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 119.067 0.000 0.000 -119.067 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203694E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203694E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854378E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854378E-02 :DEN : DENSITY INTEGRALS = -6085.396406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52482 -0.46327 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02486 0.52482 -0.54968 v5,v5c,v5x -1.21743 -0.46327 -0.75416 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00125 0.69828 -0.69703 v5,v5c,v5x 0.00125 0.69828 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0978003 -5.0977658 -3.5021444 -3.5021444 -3.4960427 :EIG00006: -3.4960427 -3.4954456 -3.4941105 -2.6555215 -2.6555215 :EIG00011: -2.6553027 -2.6553027 -2.6531277 -2.6528346 -1.2929565 :EIG00016: -1.2927712 -1.2922758 -1.2920034 -1.2917879 -1.2917879 :EIG00021: -1.2914431 -1.2914431 -1.2908794 -1.2908229 -0.3417102 :EIG00026: -0.1914947 0.0508476 0.1584013 0.2175460 0.2175460 :EIG00031: 0.2342686 0.3167906 0.3249964 0.3249964 0.3323404 :EIG00036: 0.3913641 0.4059784 0.4059784 0.4337135 0.5395321 :EIG00041: 0.6561326 0.6795202 0.6795202 0.7231690 0.7347808 :EIG00046: 0.8016405 0.8210460 0.8210460 0.9996536 1.0037968 :EIG00051: 1.0962202 1.1735029 1.1735029 1.2275972 1.2315515 :EIG00056: 1.3164173 1.3193822 1.3193822 1.5212121 1.5212121 :EIG00061: 1.5240158 1.5240158 1.5715935 1.6130121 1.6517172 :EIG00066: 1.6517172 1.6727472 1.7209826 1.7265030 1.8543441 :EIG00071: 1.9642170 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180355 0.242408 2.00000000 :BAN00031: 31 0.220995 0.266643 2.00000000 :BAN00032: 32 0.234144 0.332047 2.00000000 :BAN00033: 33 0.263792 0.332047 2.00000000 :BAN00034: 34 0.271627 0.345568 2.00000000 :BAN00035: 35 0.285536 0.374812 2.00000000 :BAN00036: 36 0.298724 0.391368 1.93086784 :BAN00037: 37 0.336053 0.421631 1.89826987 :BAN00038: 38 0.336583 0.428301 1.87213824 :BAN00039: 39 0.366786 0.523696 0.19547168 :BAN00040: 40 0.367366 0.554652 0.10325236 :BAN00041: 41 0.438340 0.662121 0.00000000 :BAN00042: 42 0.438393 0.679556 0.00000000 :BAN00043: 43 0.601220 0.821167 0.00000000 :BAN00044: 44 0.605617 0.839681 0.00000000 :BAN00045: 45 0.631622 0.911420 0.00000000 Energy to separate low and high energystates: -0.00660 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88588 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234803 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4459 6.5116 6.2457 0.0255 2.1581 4.3535 0.0000 1.3179 1.2481 1.2129 2.4668 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2527 6.0944 -3.4418 0.0155 -0.4958 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2852 0.1772 0.4172 0.2118 6.2302 0.3232 0.0211 0.2619 :VZZ001: EFG INSIDE SPHERE 1 = -0.255264 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9776 0.0093 0.3881 0.7446 0.0000 1.9974 1.9980 1.9943 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6422 -0.2160 0.0735 -0.2038 9.9193 -1.2916 0.0002 -2.0230 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3603 0.1376 1.0591 0.2157 0.0583 0.3034 0.0091 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.220282 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877501 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3763 6.3763 0.1074 0.0146 2.1460 4.2302 0.0000 0.0263 0.0308 0.0130 0.0374 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1332 -4.7916 6.0414 -2.6348 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2430 0.1886 0.3349 0.2214 0.0988 0.2558 0.0131 0.2586 :VZZ003: EFG INSIDE SPHERE 3 = -1.116378 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.338162304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4632727257 = 26.2070123199 sum_i Sigma_oo(i)*n(i)/2= 82.1269865601 *n/2= 82.1621417603 :EORB -0.690721068616 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398170118 Ry :2S 001: 2S -59.324821717 Ry :2PP001: 2P* -51.026794896 Ry :2P 001: 2P -50.109392441 Ry :3S 001: 3S -5.991760975 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 52.944 0.000 0.000 -52.944 :1S 002: 1S -804.518203374 Ry :2S 002: 2S -99.917106763 Ry :2PP002: 2P* -88.775406500 Ry :2P 002: 2P -86.432875489 Ry :3S 002: 3S -11.515002455 Ry :3PP002: 3P* -7.842535995 Ry :3P 002: 3P -7.528288232 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 40.658 0.000 0.000 40.658 :1S 003: 1S -91.801173095 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.091907 0.000000 14883.163816 14889.255723 :RTO002: 2 27.394340 0.000000 31233.448077 31260.842416 :RTO003: 3 71.076117 0.000000 1081.933314 1153.009431 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5270427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341731 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229386 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8775013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5318364 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786269 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0089119 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014835 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010728 :DIS : CHARGE DISTANCE ( 0.0089119 for atom 1 spin 1) 0.0038227 :BIG check (qbig,qrms,qtot) 0.297D-02 0.371D-02 0.382D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41842 DISTAN 0.0012098 :CHARG: CLM CHARGE TOTAL 3.35120 DISTAN 0.0022894 :REDuction and DMIX in Broyd: 1.0924 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.0029 Expected 0.0051 Next 0.0048 All 1.0026 :INFO : Bounds 0.102D+00 0.200D+00 0.207D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.349 RED 1.003 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.102D+00 0.483D-02 :DIRP : |BROYD|= 0.185D-03 |PRATT|= 0.228D-02 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.916D-03 |PRATT|= 0.117D-01 ANGLE= 22.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5318387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309485 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245037 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433642 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.407 0.000 0.000 0.407 partial forces :FOR003: 3.ATOM 78.409 0.000 0.000 -78.409 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.407 partial forces :FCA003: 3.ATOM 0.000 0.000 -78.409 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.407000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -78.409000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.41968E+00 :EFG001: EFG = 0.25431 *10**21 V / m**2 V20 TOT/SRF= 0.22024 0.01963 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12715 0.00000 0.00000 -0.12715 0.00000 0.00000 0.00000 -0.12715 0.00000 0.00000 -0.12715 0.00000 0.00000 0.00000 0.25431 0.00000 0.00000 0.25431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.25128 *10**21 V / m**2 V20 TOT/SRF= -1.94966 -0.00970 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12564 0.00000 0.00000 1.12564 0.00000 0.00000 0.00000 1.12564 0.00000 0.00000 1.12564 0.00000 0.00000 0.00000 -2.25128 0.00000 0.00000 -2.25128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43415E+00 :EFG003: EFG = -1.10282 *10**21 V / m**2 V20 TOT/SRF= -0.95507 -0.02186 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55141 0.00000 0.00000 0.55141 0.00000 0.00000 0.00000 0.55141 0.00000 0.00000 0.55141 0.00000 0.00000 0.00000 -1.10282 0.00000 0.00000 -1.10282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 53.695 0.000 0.000 53.695 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 119.166 0.000 0.000 -119.166 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111077E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111077E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3203713E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854566E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1854566E-02 :DEN : DENSITY INTEGRALS = -6085.395598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52480 -0.46325 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02488 0.52480 -0.54968 v5,v5c,v5x -1.21741 -0.46325 -0.75416 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00125 0.69828 -0.69703 v5,v5c,v5x 0.00125 0.69828 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0980 E(BOTTOM)= -5.104 E(TOP)= -5.092 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0978045 -5.0977700 -3.5021524 -3.5021524 -3.4960508 :EIG00006: -3.4960508 -3.4954398 -3.4941047 -2.6555259 -2.6555259 :EIG00011: -2.6553070 -2.6553070 -2.6531311 -2.6528380 -1.2929622 :EIG00016: -1.2927769 -1.2922815 -1.2920091 -1.2917934 -1.2917934 :EIG00021: -1.2914486 -1.2914486 -1.2908847 -1.2908282 -0.3417073 :EIG00026: -0.1914944 0.0508472 0.1584052 0.2175502 0.2175502 :EIG00031: 0.2342669 0.3167932 0.3249990 0.3249990 0.3323453 :EIG00036: 0.3913593 0.4059806 0.4059806 0.4337059 0.5395264 :EIG00041: 0.6561335 0.6795170 0.6795170 0.7231667 0.7347797 :EIG00046: 0.8016414 0.8210423 0.8210423 0.9996528 1.0037944 :EIG00051: 1.0962193 1.1735066 1.1735066 1.2275902 1.2315473 :EIG00056: 1.3164168 1.3193802 1.3193802 1.5212127 1.5212127 :EIG00061: 1.5240102 1.5240102 1.5715913 1.6130195 1.6517148 :EIG00066: 1.6517148 1.6727460 1.7209807 1.7265091 1.8543419 :EIG00071: 1.9642146 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180360 0.242410 2.00000000 :BAN00031: 31 0.220997 0.266645 2.00000000 :BAN00032: 32 0.234151 0.332050 2.00000000 :BAN00033: 33 0.263796 0.332050 2.00000000 :BAN00034: 34 0.271629 0.345572 2.00000000 :BAN00035: 35 0.285539 0.374814 2.00000000 :BAN00036: 36 0.298720 0.391364 1.93086783 :BAN00037: 37 0.336056 0.421634 1.89827340 :BAN00038: 38 0.336584 0.428305 1.87214788 :BAN00039: 39 0.366788 0.523694 0.19546020 :BAN00040: 40 0.367368 0.554649 0.10325069 :BAN00041: 41 0.438338 0.662121 0.00000000 :BAN00042: 42 0.438390 0.679552 0.00000000 :BAN00043: 43 0.601217 0.821163 0.00000000 :BAN00044: 44 0.605613 0.839680 0.00000000 :BAN00045: 45 0.631617 0.911420 0.00000000 Energy to separate low and high energystates: -0.00659 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88587 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234781 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4459 6.5115 6.2457 0.0255 2.1581 4.3535 0.0000 1.3179 1.2481 1.2129 2.4668 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2527 6.0944 -3.4418 0.0155 -0.4958 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2852 0.1772 0.4172 0.2118 6.2302 0.3232 0.0211 0.2619 :VZZ001: EFG INSIDE SPHERE 1 = -0.251325 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124147 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9776 0.0093 0.3881 0.7446 0.0000 1.9974 1.9980 1.9943 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6422 -0.2160 0.0735 -0.2037 9.9193 -1.2916 0.0002 -2.0231 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3603 0.1376 1.0591 0.2157 0.0583 0.3034 0.0091 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.220163 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877513 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3763 6.3763 0.1074 0.0146 2.1460 4.2303 0.0000 0.0263 0.0308 0.0130 0.0374 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1332 -4.7916 6.0414 -2.6348 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2430 0.1886 0.3349 0.2214 0.0988 0.2558 0.0131 0.2586 :VZZ003: EFG INSIDE SPHERE 3 = -1.116401 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.338338755 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4632727257 = 26.2070123199 sum_i Sigma_oo(i)*n(i)/2= 82.1269865601 *n/2= 82.1621417603 :EORB -0.690721068616 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398187200 Ry :2S 001: 2S -59.324840617 Ry :2PP001: 2P* -51.026813842 Ry :2P 001: 2P -50.109411378 Ry :3S 001: 3S -5.991765652 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 53.174 0.000 0.000 -53.174 :1S 002: 1S -804.518210974 Ry :2S 002: 2S -99.917113360 Ry :2PP002: 2P* -88.775413216 Ry :2P 002: 2P -86.432882190 Ry :3S 002: 3S -11.515008369 Ry :3PP002: 3P* -7.842541878 Ry :3P 002: 3P -7.528294099 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 40.686 0.000 0.000 40.686 :1S 003: 1S -91.801174306 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.091785 0.000000 14883.164104 14889.255889 :RTO002: 2 27.394419 0.000000 31233.448119 31260.842538 :RTO003: 3 71.076290 0.000000 1081.933306 1153.009596 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5270519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229448 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8775129 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5318387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2309485 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1245037 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0088153 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014662 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010636 :DIS : CHARGE DISTANCE ( 0.0088153 for atom 1 spin 1) 0.0037817 :BIG check (qbig,qrms,qtot) 0.294D-02 0.367D-02 0.378D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41843 DISTAN 0.0011970 :CHARG: CLM CHARGE TOTAL 3.35120 DISTAN 0.0022653 :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9894 Expected 0.0048 Next 0.0095 All 0.9895 :INFO : Bounds 0.103D+00 0.200D+00 0.105D+02 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.481 RED 0.989 PRED 0.005 NEXT 0.010 :INFO : DMIXM and Projections 0.103D+00 0.951D-02 :DIRP : |BROYD|= 0.447D-02 |PRATT|= 0.235D-02 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 0.216D-01 |PRATT|= 0.117D-01 ANGLE= 23.0 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5318752 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2311989 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1242027 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786608 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433637 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.521 0.000 0.000 0.521 partial forces :FOR003: 3.ATOM 78.480 0.000 0.000 -78.480 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.521 partial forces :FCA003: 3.ATOM 0.000 0.000 -78.480 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.521000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -78.480000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42016E+00 :EFG001: EFG = 0.22539 *10**21 V / m**2 V20 TOT/SRF= 0.19520 0.02001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11270 0.00000 0.00000 -0.11270 0.00000 0.00000 0.00000 -0.11270 0.00000 0.00000 -0.11270 0.00000 0.00000 0.00000 0.22539 0.00000 0.00000 0.22539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24295E+00 :EFG002: EFG = -2.24017 *10**21 V / m**2 V20 TOT/SRF= -1.94004 -0.00984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.12008 0.00000 0.00000 1.12008 0.00000 0.00000 0.00000 1.12008 0.00000 0.00000 1.12008 0.00000 0.00000 0.00000 -2.24017 0.00000 0.00000 -2.24017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43400E+00 :EFG003: EFG = -1.10766 *10**21 V / m**2 V20 TOT/SRF= -0.95926 -0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55383 0.00000 0.00000 0.55383 0.00000 0.00000 0.00000 0.55383 0.00000 0.00000 0.55383 0.00000 0.00000 0.00000 -1.10766 0.00000 0.00000 -1.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 61.845 0.000 0.000 61.845 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 121.484 0.000 0.000 -121.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3204402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3204402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1858996E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1858996E-02 :DEN : DENSITY INTEGRALS = -6085.381466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52434 -0.46281 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02530 0.52434 -0.54963 v5,v5c,v5x -1.21712 -0.46281 -0.75431 :VZERY:v0,v0c,v0x -0.70630 0.00000 -0.70630 v5,v5c,v5x -0.70630 0.00000 -0.70630 :VZERX:v0,v0c,v0x 0.00123 0.69830 -0.69706 v5,v5c,v5x 0.00123 0.69830 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0985 E(BOTTOM)= -5.104 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0978892 -5.0978545 -3.5023203 -3.5023203 -3.4962215 :EIG00006: -3.4962215 -3.4952959 -3.4939611 -2.6556145 -2.6556145 :EIG00011: -2.6553956 -2.6553956 -2.6531969 -2.6529038 -1.2930537 :EIG00016: -1.2928686 -1.2923734 -1.2921011 -1.2918799 -1.2918799 :EIG00021: -1.2915351 -1.2915351 -1.2909689 -1.2909124 -0.3416333 :EIG00026: -0.1914771 0.0508408 0.1585040 0.2176563 0.2176563 :EIG00031: 0.2342382 0.3168595 0.3250683 0.3250683 0.3324683 :EIG00036: 0.3912647 0.4060387 0.4060387 0.4335464 0.5393971 :EIG00041: 0.6561600 0.6794494 0.6794494 0.7231170 0.7347660 :EIG00046: 0.8016638 0.8209567 0.8209567 0.9996388 1.0037393 :EIG00051: 1.0961995 1.1735939 1.1735939 1.2274293 1.2314546 :EIG00056: 1.3164110 1.3193373 1.3193373 1.5212287 1.5212287 :EIG00061: 1.5238813 1.5238813 1.5715446 1.6131974 1.6516607 :EIG00066: 1.6516607 1.6727191 1.7209410 1.7266548 1.8542905 :EIG00071: 1.9641590 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180489 0.242460 2.00000000 :BAN00031: 31 0.221051 0.266708 2.00000000 :BAN00032: 32 0.234300 0.332132 2.00000000 :BAN00033: 33 0.263911 0.332132 2.00000000 :BAN00034: 34 0.271692 0.345674 2.00000000 :BAN00035: 35 0.285602 0.374871 2.00000000 :BAN00036: 36 0.298629 0.391269 1.93086915 :BAN00037: 37 0.336128 0.421726 1.89834035 :BAN00038: 38 0.336621 0.428416 1.87234461 :BAN00039: 39 0.366856 0.523659 0.19522151 :BAN00040: 40 0.367435 0.554592 0.10322438 :BAN00041: 41 0.438283 0.662137 0.00000000 :BAN00042: 42 0.438335 0.679485 0.00000000 :BAN00043: 43 0.601148 0.821075 0.00000000 :BAN00044: 44 0.605522 0.839653 0.00000000 :BAN00045: 45 0.631503 0.911424 0.00000000 Energy to separate low and high energystates: -0.00655 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88584 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234197 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4457 6.5112 6.2456 0.0255 2.1580 4.3532 0.0000 1.3172 1.2488 1.2137 2.4659 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1606 -0.2526 6.0942 -3.4419 0.0155 -0.4959 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2852 0.1772 0.4170 0.2118 6.2302 0.3232 0.0211 0.2620 :VZZ001: EFG INSIDE SPHERE 1 = -0.162084 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124279 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1328 9.9775 0.0093 0.3881 0.7447 0.0000 1.9974 1.9980 1.9943 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6423 -0.2160 0.0736 -0.2037 9.9193 -1.2917 0.0002 -2.0247 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3603 0.1377 1.0592 0.2158 0.0583 0.3035 0.0090 0.3213 :VZZ002: EFG INSIDE SPHERE 2 = -2.217420 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877804 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3764 6.3764 0.1075 0.0146 2.1461 4.2303 0.0000 0.0263 0.0308 0.0130 0.0374 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1333 -4.7915 6.0414 -2.6349 0.0087 -0.2617 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2431 0.1886 0.3350 0.2215 0.0988 0.2558 0.0131 0.2586 :VZZ003: EFG INSIDE SPHERE 3 = -1.116953 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.341028561 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4632727257 = 26.2070123199 sum_i Sigma_oo(i)*n(i)/2= 82.1269865601 *n/2= 82.1621417603 :EORB -0.690721068616 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398533281 Ry :2S 001: 2S -59.325240181 Ry :2PP001: 2P* -51.027212668 Ry :2P 001: 2P -50.109810149 Ry :3S 001: 3S -5.991858809 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 58.619 0.000 0.000 -58.619 :1S 002: 1S -804.518308555 Ry :2S 002: 2S -99.917195443 Ry :2PP002: 2P* -88.775496521 Ry :2P 002: 2P -86.432965327 Ry :3S 002: 3S -11.515101677 Ry :3PP002: 3P* -7.842635034 Ry :3P 002: 3P -7.528387400 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 41.323 0.000 0.000 41.323 :1S 003: 1S -91.801162396 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.088995 0.000000 14883.170258 14889.259253 :RTO002: 2 27.396029 0.000000 31233.448275 31260.844304 :RTO003: 3 71.060931 0.000000 1081.933077 1152.994008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5273745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230768 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8778035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5318752 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2311989 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1242027 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0066329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010616 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009573 :DIS : CHARGE DISTANCE ( 0.0066329 for atom 1 spin 1) 0.0028839 :BIG check (qbig,qrms,qtot) 0.221D-02 0.277D-02 0.288D-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 5.41869 DISTAN 0.0009121 :CHARG: CLM CHARGE TOTAL 3.35124 DISTAN 0.0017146 :REDuction and DMIX in Broyd: 1.0942 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.7594 Expected 0.0095 Next 0.0946 All 0.7571 :INFO : Bounds 0.136D+00 0.200D+00 0.106D+01 0.136D+00 :DIRM : MEMORY 8/8 RESCALE 4.675 RED 0.759 PRED 0.010 NEXT 0.095 :INFO : DMIXM and Projections 0.136D+00 0.946D-01 :DIRP : |BROYD|= 0.148D-01 |PRATT|= 0.247D-02 ANGLE= 26.3 DEGREES :DIRB : |BROYD|= 0.668D-01 |PRATT|= 0.117D-01 ANGLE= 23.8 DEGREES MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5319272 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2319416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233017 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787930 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433497 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.226 0.000 0.000 3.226 partial forces :FOR003: 3.ATOM 80.161 0.000 0.000 -80.161 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 3.226 partial forces :FCA003: 3.ATOM 0.000 0.000 -80.161 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 3.226000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -80.161000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42158E+00 :EFG001: EFG = 0.14393 *10**21 V / m**2 V20 TOT/SRF= 0.12465 0.02101 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07197 0.00000 0.00000 -0.07197 0.00000 0.00000 0.00000 -0.07197 0.00000 0.00000 -0.07197 0.00000 0.00000 0.00000 0.14393 0.00000 0.00000 0.14393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.19280 *10**21 V / m**2 V20 TOT/SRF= -1.89902 -0.01006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09640 0.00000 0.00000 1.09640 0.00000 0.00000 0.00000 1.09640 0.00000 0.00000 1.09640 0.00000 0.00000 0.00000 -2.19280 0.00000 0.00000 -2.19280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43357E+00 :EFG003: EFG = -1.12271 *10**21 V / m**2 V20 TOT/SRF= -0.97230 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56135 0.00000 0.00000 0.56135 0.00000 0.00000 0.00000 0.56135 0.00000 0.00000 0.56135 0.00000 0.00000 0.00000 -1.12271 0.00000 0.00000 -1.12271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 88.798 0.000 0.000 88.798 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 128.929 0.000 0.000 -128.929 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3208921E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3208921E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872483E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872483E-02 :DEN : DENSITY INTEGRALS = -6085.333261 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52288 -0.46151 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02658 0.52288 -0.54946 v5,v5c,v5x -1.21624 -0.46151 -0.75473 :VZERY:v0,v0c,v0x -0.70630 0.00000 -0.70630 v5,v5c,v5x -0.70630 0.00000 -0.70630 :VZERX:v0,v0c,v0x 0.00120 0.69838 -0.69718 v5,v5c,v5x 0.00120 0.69838 -0.69718 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5030 E(BOTTOM)= -3.530 E(TOP)= -3.476 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0982559 -5.0982212 -3.5028487 -3.5028487 -3.4967573 :EIG00006: -3.4967573 -3.4948582 -3.4935242 -2.6559957 -2.6559957 :EIG00011: -2.6557767 -2.6557767 -2.6535136 -2.6532204 -1.2933376 :EIG00016: -1.2931530 -1.2926582 -1.2923860 -1.2921618 -1.2921618 :EIG00021: -1.2918169 -1.2918169 -1.2912484 -1.2911920 -0.3414065 :EIG00026: -0.1914139 0.0508002 0.1587821 0.2179799 0.2179799 :EIG00031: 0.2341276 0.3170597 0.3252789 0.3252789 0.3328482 :EIG00036: 0.3909548 0.4062147 0.4062147 0.4330390 0.5389831 :EIG00041: 0.6562389 0.6792540 0.6792540 0.7229721 0.7347200 :EIG00046: 0.8017600 0.8206789 0.8206789 0.9995914 1.0035548 :EIG00051: 1.0961374 1.1738591 1.1738591 1.2269471 1.2311564 :EIG00056: 1.3164107 1.3192119 1.3192119 1.5212775 1.5212775 :EIG00061: 1.5234708 1.5234708 1.5713925 1.6137301 1.6514939 :EIG00066: 1.6514939 1.6726496 1.7208128 1.7271000 1.8541157 :EIG00071: 1.9639952 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180872 0.242603 2.00000000 :BAN00031: 31 0.221220 0.266887 2.00000000 :BAN00032: 32 0.234715 0.332381 2.00000000 :BAN00033: 33 0.264245 0.332381 2.00000000 :BAN00034: 34 0.271879 0.345979 2.00000000 :BAN00035: 35 0.285783 0.375203 2.00000000 :BAN00036: 36 0.298334 0.390959 1.93100409 :BAN00037: 37 0.336333 0.422005 1.89869486 :BAN00038: 38 0.336718 0.428756 1.87276467 :BAN00039: 39 0.367056 0.523548 0.19440493 :BAN00040: 40 0.367631 0.554399 0.10313145 :BAN00041: 41 0.438108 0.662184 0.00000000 :BAN00042: 42 0.438160 0.679289 0.00000000 :BAN00043: 43 0.600934 0.820805 0.00000000 :BAN00044: 44 0.605247 0.839567 0.00000000 :BAN00045: 45 0.631148 0.911432 0.00000000 Energy to separate low and high energystates: -0.00643 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88573 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232528 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4452 6.5103 6.2455 0.0254 2.1578 4.3525 0.0000 1.3150 1.2509 1.2163 2.4633 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1602 -0.2524 6.0938 -3.4424 0.0154 -0.4961 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2851 0.1773 0.4165 0.2120 6.2301 0.3233 0.0210 0.2621 :VZZ001: EFG INSIDE SPHERE 1 = 0.116512 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1331 9.9775 0.0092 0.3882 0.7449 0.0000 1.9974 1.9980 1.9943 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6425 -0.2158 0.0735 -0.2035 9.9193 -1.2919 0.0002 -2.0304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3602 0.1380 1.0596 0.2159 0.0582 0.3038 0.0090 0.3213 :VZZ002: EFG INSIDE SPHERE 2 = -2.212460 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878685 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1075 0.0146 2.1462 4.2306 0.0000 0.0264 0.0308 0.0130 0.0374 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1335 -4.7914 6.0415 -2.6352 0.0087 -0.2614 0.0015 -0.4324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2433 0.1887 0.3353 0.2216 0.0988 0.2559 0.0131 0.2587 :VZZ003: EFG INSIDE SPHERE 3 = -1.118609 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.351602434 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4632727257 = 26.2070123199 sum_i Sigma_oo(i)*n(i)/2= 82.1269865601 *n/2= 82.1621417603 :EORB -0.690721068616 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399611024 Ry :2S 001: 2S -59.326469989 Ry :2PP001: 2P* -51.028441656 Ry :2P 001: 2P -50.111038841 Ry :3S 001: 3S -5.992154383 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 76.575 0.000 0.000 -76.575 :1S 002: 1S -804.518657768 Ry :2S 002: 2S -99.917494336 Ry :2PP002: 2P* -88.775800233 Ry :2P 002: 2P -86.433268389 Ry :3S 002: 3S -11.515403361 Ry :3PP002: 3P* -7.842935615 Ry :3P 002: 3P -7.528687847 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.377 0.000 0.000 43.377 :1S 003: 1S -91.801430639 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.080615 0.000000 14883.189042 14889.269657 :RTO002: 2 27.400527 0.000000 31233.449562 31260.850089 :RTO003: 3 71.057581 0.000000 1081.933186 1152.990767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5282572 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2318986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234232 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5319272 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2319416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233017 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787930 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004745 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000994 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004786 :DIS : CHARGE DISTANCE ( 0.0004786 for atom 3 spin 1) 0.0003509 :BIG check (qbig,qrms,qtot) 0.160D-03 0.278D-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 5.41994 DISTAN 0.0001191 :CHARG: CLM CHARGE TOTAL 3.35138 DISTAN 0.0001383 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.1085 Expected 0.0946 Next 0.8621 All 0.0833 :INFO : Bounds 0.272D+00 0.200D+00 0.116D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 4.520 RED 0.109 PRED 0.095 NEXT 0.862 :INFO : DMIXM and Projections 0.116D+00 0.862D+00 :DIRP : |BROYD|= 0.354D-03 |PRATT|= 0.266D-03 ANGLE= 60.9 DEGREES :DIRB : |BROYD|= 0.125D-02 |PRATT|= 0.834D-03 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5319228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2319413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433141 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 12.223 0.000 0.000 12.223 partial forces :FOR003: 3.ATOM 85.552 0.000 0.000 -85.552 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 12.223 partial forces :FCA003: 3.ATOM 0.000 0.000 -85.552 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 12.223000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -85.552000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42161E+00 :EFG001: EFG = 0.14459 *10**21 V / m**2 V20 TOT/SRF= 0.12522 0.02102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07230 0.00000 0.00000 -0.07230 0.00000 0.00000 0.00000 -0.07230 0.00000 0.00000 -0.07230 0.00000 0.00000 0.00000 0.14459 0.00000 0.00000 0.14459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24295E+00 :EFG002: EFG = -2.19282 *10**21 V / m**2 V20 TOT/SRF= -1.89904 -0.01006 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09641 0.00000 0.00000 1.09641 0.00000 0.00000 0.00000 1.09641 0.00000 0.00000 1.09641 0.00000 0.00000 0.00000 -2.19282 0.00000 0.00000 -2.19282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43356E+00 :EFG003: EFG = -1.12290 *10**21 V / m**2 V20 TOT/SRF= -0.97246 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56145 0.00000 0.00000 0.56145 0.00000 0.00000 0.00000 0.56145 0.00000 0.00000 0.56145 0.00000 0.00000 0.00000 -1.12290 0.00000 0.00000 -1.12290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 89.187 0.000 0.000 89.187 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 129.063 0.000 0.000 -129.063 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114211E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114211E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3209194E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3209194E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872605E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872605E-02 :DEN : DENSITY INTEGRALS = -6085.331666 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52285 -0.46149 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02661 0.52285 -0.54946 v5,v5c,v5x -1.21623 -0.46149 -0.75474 :VZERY:v0,v0c,v0x -0.70630 0.00000 -0.70630 v5,v5c,v5x -0.70630 0.00000 -0.70630 :VZERX:v0,v0c,v0x 0.00120 0.69838 -0.69717 v5,v5c,v5x 0.00120 0.69838 -0.69717 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5030 E(BOTTOM)= -3.530 E(TOP)= -3.476 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0982916 -5.0982569 -3.5028631 -3.5028631 -3.4967719 :EIG00006: -3.4967719 -3.4948649 -3.4935310 -2.6560336 -2.6560336 :EIG00011: -2.6558146 -2.6558146 -2.6535509 -2.6532576 -1.2933269 :EIG00016: -1.2931423 -1.2926476 -1.2923754 -1.2921509 -1.2921509 :EIG00021: -1.2918060 -1.2918060 -1.2912374 -1.2911810 -0.3413989 :EIG00026: -0.1914077 0.0508006 0.1587865 0.2179818 0.2179818 :EIG00031: 0.2341239 0.3170564 0.3252795 0.3252795 0.3328473 :EIG00036: 0.3909465 0.4062161 0.4062161 0.4330271 0.5389793 :EIG00041: 0.6562435 0.6792514 0.6792514 0.7229684 0.7347195 :EIG00046: 0.8017633 0.8206758 0.8206758 0.9995901 1.0035503 :EIG00051: 1.0961367 1.1738644 1.1738644 1.2269414 1.2311545 :EIG00056: 1.3164140 1.3192123 1.3192123 1.5212792 1.5212792 :EIG00061: 1.5234661 1.5234661 1.5713920 1.6137395 1.6514911 :EIG00066: 1.6514911 1.6726494 1.7208105 1.7271078 1.8541117 :EIG00071: 1.9639933 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180879 0.242604 2.00000000 :BAN00031: 31 0.221221 0.266885 2.00000000 :BAN00032: 32 0.234720 0.332381 2.00000000 :BAN00033: 33 0.264249 0.332381 2.00000000 :BAN00034: 34 0.271880 0.345977 2.00000000 :BAN00035: 35 0.285781 0.375205 2.00000000 :BAN00036: 36 0.298328 0.390951 1.93100682 :BAN00037: 37 0.336331 0.422009 1.89870059 :BAN00038: 38 0.336715 0.428762 1.87276649 :BAN00039: 39 0.367052 0.523546 0.19440219 :BAN00040: 40 0.367626 0.554398 0.10312390 :BAN00041: 41 0.438099 0.662188 0.00000000 :BAN00042: 42 0.438151 0.679286 0.00000000 :BAN00043: 43 0.600929 0.820802 0.00000000 :BAN00044: 44 0.605240 0.839567 0.00000000 :BAN00045: 45 0.631142 0.911434 0.00000000 Energy to separate low and high energystates: -0.00642 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88572 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.237823 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4450 6.5096 6.2517 0.0254 2.1574 4.3522 0.0000 1.3098 1.2578 1.2141 2.4700 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1614 -0.2522 6.0942 -3.4422 0.0155 -0.4950 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1775 0.4154 0.2118 6.2362 0.3232 0.0210 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.302068 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1323 9.9774 0.0093 0.3879 0.7445 0.0000 1.9973 1.9980 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6442 -0.2157 0.0731 -0.2038 9.9193 -1.2919 0.0002 -2.0287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3583 0.1372 1.0593 0.2157 0.0581 0.3033 0.0090 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.203840 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877499 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3764 6.3763 0.1073 0.0145 2.1459 4.2304 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1324 -4.7939 6.0412 -2.6353 0.0087 -0.2611 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2440 0.1880 0.3350 0.2213 0.0986 0.2555 0.0131 0.2582 :VZZ003: EFG INSIDE SPHERE 3 = -1.113563 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.354762578 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4410490192 = 26.2020240588 sum_i Sigma_oo(i)*n(i)/2= 82.0956419267 *n/2= 82.1694293829 :EORB -0.695059154354 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399677730 Ry :2S 001: 2S -59.326519720 Ry :2PP001: 2P* -51.028493832 Ry :2P 001: 2P -50.111090794 Ry :3S 001: 3S -5.992168201 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 76.828 0.000 0.000 -76.828 :1S 002: 1S -804.518649087 Ry :2S 002: 2S -99.917483695 Ry :2PP002: 2P* -88.775789886 Ry :2P 002: 2P -86.433258006 Ry :3S 002: 3S -11.515392010 Ry :3PP002: 3P* -7.842924363 Ry :3P 002: 3P -7.528676627 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.405 0.000 0.000 43.405 :1S 003: 1S -91.801516038 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.076394 0.000000 14883.189868 14889.266262 :RTO002: 2 27.394675 0.000000 31233.449529 31260.844204 :RTO003: 3 71.056924 0.000000 1081.933361 1152.990285 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5221472 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2371938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1223689 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8774990 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5319228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2319413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0044467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009093 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013169 :DIS : CHARGE DISTANCE ( 0.0044467 for atom 1 spin 1) 0.0022243 :BIG check (qbig,qrms,qtot) 0.148D-02 0.193D-02 0.222D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42003 DISTAN 0.0003321 :CHARG: CLM CHARGE TOTAL 3.35138 DISTAN 0.0010434 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 5.6885 Expected 0.8621 Next 0.1197 All 7.1931 :INFO : Bounds 0.580D-01 0.200D+00 0.836D+00 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 4.617 RED 5.688 PRED 0.862 NEXT 0.120 :INFO : DMIXM and Projections 0.580D-01 0.120D+00 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.379D-03 ANGLE= 92.5 DEGREES :DIRB : |BROYD|= 0.411D-03 |PRATT|= 0.301D-02 ANGLE= 76.7 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5319136 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2319489 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233033 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787910 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440149 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 12.359 0.000 0.000 12.359 partial forces :FOR003: 3.ATOM 85.658 0.000 0.000 -85.658 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 12.359 partial forces :FCA003: 3.ATOM 0.000 0.000 -85.658 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 12.359000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -85.658000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42160E+00 :EFG001: EFG = 0.14466 *10**21 V / m**2 V20 TOT/SRF= 0.12528 0.02102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07233 0.00000 0.00000 -0.07233 0.00000 0.00000 0.00000 -0.07233 0.00000 0.00000 -0.07233 0.00000 0.00000 0.00000 0.14466 0.00000 0.00000 0.14466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24295E+00 :EFG002: EFG = -2.19188 *10**21 V / m**2 V20 TOT/SRF= -1.89822 -0.01005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09594 0.00000 0.00000 1.09594 0.00000 0.00000 0.00000 1.09594 0.00000 0.00000 1.09594 0.00000 0.00000 0.00000 -2.19188 0.00000 0.00000 -2.19188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43356E+00 :EFG003: EFG = -1.12286 *10**21 V / m**2 V20 TOT/SRF= -0.97243 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 -1.12286 0.00000 0.00000 -1.12286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 89.273 0.000 0.000 89.273 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 129.062 0.000 0.000 -129.062 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114245E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3114245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3209163E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3209163E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872587E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872587E-02 :DEN : DENSITY INTEGRALS = -6085.332468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52286 -0.46149 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02660 0.52286 -0.54946 v5,v5c,v5x -1.21622 -0.46149 -0.75474 :VZERY:v0,v0c,v0x -0.70630 0.00000 -0.70630 v5,v5c,v5x -0.70630 0.00000 -0.70630 :VZERX:v0,v0c,v0x 0.00120 0.69838 -0.69718 v5,v5c,v5x 0.00120 0.69838 -0.69718 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5030 E(BOTTOM)= -3.530 E(TOP)= -3.476 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0982857 -5.0982510 -3.5028474 -3.5028474 -3.4967561 :EIG00006: -3.4967561 -3.4948505 -3.4935164 -2.6560271 -2.6560271 :EIG00011: -2.6558081 -2.6558081 -2.6535447 -2.6532515 -1.2933337 :EIG00016: -1.2931492 -1.2926544 -1.2923822 -1.2921586 -1.2921586 :EIG00021: -1.2918137 -1.2918137 -1.2912454 -1.2911890 -0.3414009 :EIG00026: -0.1914095 0.0507999 0.1587903 0.2179883 0.2179883 :EIG00031: 0.2341333 0.3170647 0.3252858 0.3252858 0.3328565 :EIG00036: 0.3909589 0.4062199 0.4062199 0.4330409 0.5389775 :EIG00041: 0.6562416 0.6792550 0.6792550 0.7229715 0.7347234 :EIG00046: 0.8017637 0.8206753 0.8206753 0.9995912 1.0035513 :EIG00051: 1.0961377 1.1738635 1.1738635 1.2269422 1.2311527 :EIG00056: 1.3164131 1.3192122 1.3192122 1.5212789 1.5212789 :EIG00061: 1.5234655 1.5234655 1.5713911 1.6137381 1.6514926 :EIG00066: 1.6514926 1.6726502 1.7208135 1.7271063 1.8541116 :EIG00071: 1.9639947 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180880 0.242609 2.00000000 :BAN00031: 31 0.221226 0.266893 2.00000000 :BAN00032: 32 0.234723 0.332389 2.00000000 :BAN00033: 33 0.264252 0.332389 2.00000000 :BAN00034: 34 0.271886 0.345987 2.00000000 :BAN00035: 35 0.285790 0.375210 2.00000000 :BAN00036: 36 0.298332 0.390963 1.93100151 :BAN00037: 37 0.336341 0.422012 1.89869046 :BAN00038: 38 0.336725 0.428763 1.87275962 :BAN00039: 39 0.367064 0.523550 0.19441089 :BAN00040: 40 0.367638 0.554398 0.10313751 :BAN00041: 41 0.438110 0.662186 0.00000000 :BAN00042: 42 0.438161 0.679290 0.00000000 :BAN00043: 43 0.600933 0.820802 0.00000000 :BAN00044: 44 0.605244 0.839567 0.00000000 :BAN00045: 45 0.631145 0.911434 0.00000000 Energy to separate low and high energystates: -0.00643 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88573 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.237730 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4450 6.5096 6.2516 0.0254 2.1574 4.3522 0.0000 1.3098 1.2578 1.2141 2.4700 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1614 -0.2522 6.0942 -3.4421 0.0155 -0.4950 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1775 0.4154 0.2118 6.2361 0.3232 0.0210 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.301947 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1324 9.9774 0.0093 0.3879 0.7445 0.0000 1.9973 1.9980 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6442 -0.2157 0.0731 -0.2038 9.9193 -1.2919 0.0002 -2.0287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3583 0.1372 1.0593 0.2157 0.0581 0.3033 0.0090 0.3213 :VZZ002: EFG INSIDE SPHERE 2 = -2.204071 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877512 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3764 6.3763 0.1073 0.0145 2.1459 4.2304 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1324 -4.7939 6.0412 -2.6353 0.0087 -0.2611 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2440 0.1880 0.3350 0.2213 0.0986 0.2555 0.0131 0.2582 :VZZ003: EFG INSIDE SPHERE 3 = -1.113593 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.354493363 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4410490192 = 26.2020240588 sum_i Sigma_oo(i)*n(i)/2= 82.0956419267 *n/2= 82.1694293829 :EORB -0.695059154354 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399634895 Ry :2S 001: 2S -59.326485138 Ry :2PP001: 2P* -51.028458060 Ry :2P 001: 2P -50.111055131 Ry :3S 001: 3S -5.992151842 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 76.878 0.000 0.000 -76.878 :1S 002: 1S -804.518657902 Ry :2S 002: 2S -99.917493121 Ry :2PP002: 2P* -88.775799249 Ry :2P 002: 2P -86.433267376 Ry :3S 002: 3S -11.515399945 Ry :3PP002: 3P* -7.842932208 Ry :3P 002: 3P -7.528684417 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.407 0.000 0.000 43.407 :1S 003: 1S -91.801500151 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.076439 0.000000 14883.189443 14889.265882 :RTO002: 2 27.394809 0.000000 31233.449596 31260.844405 :RTO003: 3 71.056677 0.000000 1081.933331 1152.990008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5222475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2371007 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1223991 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8775118 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5319136 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2319489 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233033 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787910 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0043441 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008802 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013195 :DIS : CHARGE DISTANCE ( 0.0043441 for atom 1 spin 1) 0.0021813 :BIG check (qbig,qrms,qtot) 0.145D-02 0.189D-02 0.218D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42002 DISTAN 0.0003317 :CHARG: CLM CHARGE TOTAL 3.35138 DISTAN 0.0010222 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9893 Expected 0.1197 Next 0.0762 All 0.9801 :INFO : Bounds 0.592D-01 0.200D+00 0.131D+01 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 4.717 RED 0.989 PRED 0.120 NEXT 0.076 :INFO : DMIXM and Projections 0.592D-01 0.762D-01 :DIRP : |BROYD|= 0.832D-03 |PRATT|= 0.395D-03 ANGLE= 91.7 DEGREES :DIRB : |BROYD|= 0.228D-02 |PRATT|= 0.301D-02 ANGLE= 97.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5319730 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2318822 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233618 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 12.395 0.000 0.000 12.395 partial forces :FOR003: 3.ATOM 85.655 0.000 0.000 -85.655 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 12.395 partial forces :FCA003: 3.ATOM 0.000 0.000 -85.655 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 12.395000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -85.655000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42158E+00 :EFG001: EFG = 0.14471 *10**21 V / m**2 V20 TOT/SRF= 0.12533 0.02102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07236 0.00000 0.00000 -0.07236 0.00000 0.00000 0.00000 -0.07236 0.00000 0.00000 -0.07236 0.00000 0.00000 0.00000 0.14471 0.00000 0.00000 0.14471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.19918 *10**21 V / m**2 V20 TOT/SRF= -1.90455 -0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09959 0.00000 0.00000 1.09959 0.00000 0.00000 0.00000 1.09959 0.00000 0.00000 1.09959 0.00000 0.00000 0.00000 -2.19918 0.00000 0.00000 -2.19918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43357E+00 :EFG003: EFG = -1.12259 *10**21 V / m**2 V20 TOT/SRF= -0.97219 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56130 0.00000 0.00000 0.56130 0.00000 0.00000 0.00000 0.56130 0.00000 0.00000 0.56130 0.00000 0.00000 0.00000 -1.12259 0.00000 0.00000 -1.12259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 87.793 0.000 0.000 87.793 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 128.792 0.000 0.000 -128.792 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113820E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3208962E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3208962E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872206E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872206E-02 :DEN : DENSITY INTEGRALS = -6085.330111 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52289 -0.46153 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02657 0.52289 -0.54946 v5,v5c,v5x -1.21627 -0.46153 -0.75474 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00121 0.69837 -0.69716 v5,v5c,v5x 0.00121 0.69837 -0.69716 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5030 E(BOTTOM)= -3.530 E(TOP)= -3.476 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0982952 -5.0982605 -3.5029156 -3.5029156 -3.4968246 :EIG00006: -3.4968246 -3.4949357 -3.4936018 -2.6560390 -2.6560390 :EIG00011: -2.6558200 -2.6558200 -2.6535567 -2.6532635 -1.2932905 :EIG00016: -1.2931059 -1.2926113 -1.2923391 -1.2921108 -1.2921108 :EIG00021: -1.2917659 -1.2917659 -1.2911956 -1.2911393 -0.3413987 :EIG00026: -0.1914032 0.0508053 0.1587581 0.2179435 0.2179435 :EIG00031: 0.2340836 0.3170174 0.3252458 0.3252458 0.3327980 :EIG00036: 0.3909000 0.4061944 0.4061944 0.4329814 0.5390019 :EIG00041: 0.6562490 0.6792427 0.6792427 0.7229617 0.7347026 :EIG00046: 0.8017591 0.8206874 0.8206874 0.9995877 1.0035531 :EIG00051: 1.0961352 1.1738595 1.1738595 1.2269548 1.2311730 :EIG00056: 1.3164178 1.3192163 1.3192163 1.5212791 1.5212791 :EIG00061: 1.5234831 1.5234831 1.5714015 1.6137279 1.6514911 :EIG00066: 1.6514911 1.6726492 1.7208010 1.7270997 1.8541193 :EIG00071: 1.9639931 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180860 0.242577 2.00000000 :BAN00031: 31 0.221198 0.266845 2.00000000 :BAN00032: 32 0.234696 0.332339 2.00000000 :BAN00033: 33 0.264225 0.332339 2.00000000 :BAN00034: 34 0.271846 0.345925 2.00000000 :BAN00035: 35 0.285737 0.375176 2.00000000 :BAN00036: 36 0.298326 0.390904 1.93102768 :BAN00037: 37 0.336282 0.421990 1.89873951 :BAN00038: 38 0.336667 0.428742 1.87279467 :BAN00039: 39 0.366997 0.523535 0.19437258 :BAN00040: 40 0.367571 0.554406 0.10306555 :BAN00041: 41 0.438062 0.662193 0.00000000 :BAN00042: 42 0.438114 0.679278 0.00000000 :BAN00043: 43 0.600917 0.820809 0.00000000 :BAN00044: 44 0.605230 0.839568 0.00000000 :BAN00045: 45 0.631140 0.911432 0.00000000 Energy to separate low and high energystates: -0.00643 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88568 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48197 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4450 6.5096 6.2522 0.0254 2.1574 4.3522 0.0000 1.3099 1.2578 1.2142 2.4703 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1614 -0.2522 6.0942 -3.4422 0.0155 -0.4949 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1775 0.4154 0.2117 6.2367 0.3232 0.0210 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.295624 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1322 9.9773 0.0093 0.3878 0.7444 0.0000 1.9973 1.9980 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6442 -0.2157 0.0731 -0.2038 9.9193 -1.2919 0.0002 -2.0287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3583 0.1372 1.0592 0.2156 0.0581 0.3033 0.0090 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.202948 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877411 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3764 6.3762 0.1073 0.0145 2.1459 4.2304 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1324 -4.7939 6.0412 -2.6353 0.0087 -0.2611 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2440 0.1880 0.3350 0.2213 0.0985 0.2555 0.0131 0.2582 :VZZ003: EFG INSIDE SPHERE 3 = -1.113380 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.355458542 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4410490192 = 26.2020240588 sum_i Sigma_oo(i)*n(i)/2= 82.0956419267 *n/2= 82.1694293829 :EORB -0.695059154354 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399814193 Ry :2S 001: 2S -59.326620252 Ry :2PP001: 2P* -51.028598831 Ry :2P 001: 2P -50.111195398 Ry :3S 001: 3S -5.992228094 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.935 0.000 0.000 -75.935 :1S 002: 1S -804.518602113 Ry :2S 002: 2S -99.917435316 Ry :2PP002: 2P* -88.775741667 Ry :2P 002: 2P -86.433209771 Ry :3S 002: 3S -11.515350161 Ry :3PP002: 3P* -7.842882944 Ry :3P 002: 3P -7.528635457 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.316 0.000 0.000 43.316 :1S 003: 1S -91.801553109 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.076485 0.000000 14883.190928 14889.267413 :RTO002: 2 27.394001 0.000000 31233.449199 31260.843201 :RTO003: 3 71.057048 0.000000 1081.933441 1152.990488 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5216846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2376500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1222323 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8774107 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5319730 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2318822 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233618 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013453 :DIS : CHARGE DISTANCE ( 0.0048191 for atom 1 spin 1) 0.0024081 :BIG check (qbig,qrms,qtot) 0.161D-02 0.209D-02 0.241D-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 5.42002 DISTAN 0.0003447 :CHARG: CLM CHARGE TOTAL 3.35138 DISTAN 0.0011243 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0699 Expected 0.0762 Next 0.0693 All 1.0988 :INFO : Bounds 0.539D-01 0.200D+00 0.144D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.833 RED 1.070 PRED 0.076 NEXT 0.069 :INFO : DMIXM and Projections 0.539D-01 0.693D-01 :DIRP : |BROYD|= 0.921D-04 |PRATT|= 0.383D-03 ANGLE= 117.8 DEGREES :DIRB : |BROYD|= 0.196D-03 |PRATT|= 0.301D-02 ANGLE= 120.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5319857 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2318760 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233620 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440260 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 11.858 0.000 0.000 11.858 partial forces :FOR003: 3.ATOM 85.476 0.000 0.000 -85.476 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 11.858 partial forces :FCA003: 3.ATOM 0.000 0.000 -85.476 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 11.858000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -85.476000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42158E+00 :EFG001: EFG = 0.14320 *10**21 V / m**2 V20 TOT/SRF= 0.12401 0.02101 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07160 0.00000 0.00000 -0.07160 0.00000 0.00000 0.00000 -0.07160 0.00000 0.00000 -0.07160 0.00000 0.00000 0.00000 0.14320 0.00000 0.00000 0.14320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.19993 *10**21 V / m**2 V20 TOT/SRF= -1.90519 -0.01013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09996 0.00000 0.00000 1.09996 0.00000 0.00000 0.00000 1.09996 0.00000 0.00000 1.09996 0.00000 0.00000 0.00000 -2.19993 0.00000 0.00000 -2.19993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43357E+00 :EFG003: EFG = -1.12261 *10**21 V / m**2 V20 TOT/SRF= -0.97221 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56131 0.00000 0.00000 0.56131 0.00000 0.00000 0.00000 0.56131 0.00000 0.00000 0.56131 0.00000 0.00000 0.00000 -1.12261 0.00000 0.00000 -1.12261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 87.645 0.000 0.000 87.645 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 128.763 0.000 0.000 -128.763 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113704E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113704E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3208833E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3208833E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872171E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872171E-02 :DEN : DENSITY INTEGRALS = -6085.329999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52290 -0.46154 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02656 0.52290 -0.54946 v5,v5c,v5x -1.21628 -0.46154 -0.75475 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00121 0.69836 -0.69716 v5,v5c,v5x 0.00121 0.69836 -0.69716 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5030 E(BOTTOM)= -3.530 E(TOP)= -3.476 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0982900 -5.0982553 -3.5029236 -3.5029236 -3.4968327 :EIG00006: -3.4968327 -3.4949384 -3.4936045 -2.6560337 -2.6560337 :EIG00011: -2.6558147 -2.6558147 -2.6535514 -2.6532581 -1.2932898 :EIG00016: -1.2931052 -1.2926107 -1.2923384 -1.2921097 -1.2921097 :EIG00021: -1.2917648 -1.2917648 -1.2911944 -1.2911380 -0.3413992 :EIG00026: -0.1914035 0.0508054 0.1587533 0.2179401 0.2179401 :EIG00031: 0.2340765 0.3170156 0.3252427 0.3252427 0.3327955 :EIG00036: 0.3908920 0.4061924 0.4061924 0.4329733 0.5390038 :EIG00041: 0.6562492 0.6792418 0.6792418 0.7229620 0.7346995 :EIG00046: 0.8017596 0.8206881 0.8206881 0.9995879 1.0035536 :EIG00051: 1.0961353 1.1738594 1.1738594 1.2269559 1.2311744 :EIG00056: 1.3164182 1.3192163 1.3192163 1.5212793 1.5212793 :EIG00061: 1.5234843 1.5234843 1.5714022 1.6137269 1.6514913 :EIG00066: 1.6514913 1.6726499 1.7207992 1.7270997 1.8541204 :EIG00071: 1.9639931 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180857 0.242574 2.00000000 :BAN00031: 31 0.221196 0.266841 2.00000000 :BAN00032: 32 0.234694 0.332336 2.00000000 :BAN00033: 33 0.264223 0.332336 2.00000000 :BAN00034: 34 0.271843 0.345921 2.00000000 :BAN00035: 35 0.285732 0.375175 2.00000000 :BAN00036: 36 0.298325 0.390896 1.93103441 :BAN00037: 37 0.336276 0.421988 1.89875060 :BAN00038: 38 0.336661 0.428740 1.87280467 :BAN00039: 39 0.366992 0.523534 0.19435320 :BAN00040: 40 0.367566 0.554406 0.10305712 :BAN00041: 41 0.438059 0.662194 0.00000000 :BAN00042: 42 0.438111 0.679277 0.00000000 :BAN00043: 43 0.600916 0.820810 0.00000000 :BAN00044: 44 0.605229 0.839568 0.00000000 :BAN00045: 45 0.631139 0.911432 0.00000000 Energy to separate low and high energystates: -0.00643 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88568 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4450 6.5096 6.2522 0.0254 2.1574 4.3522 0.0000 1.3099 1.2579 1.2142 2.4703 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1614 -0.2522 6.0943 -3.4422 0.0155 -0.4949 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1775 0.4154 0.2117 6.2367 0.3232 0.0210 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.297161 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1322 9.9773 0.0093 0.3878 0.7444 0.0000 1.9973 1.9980 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6442 -0.2157 0.0731 -0.2038 9.9193 -1.2919 0.0002 -2.0287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3583 0.1372 1.0592 0.2156 0.0581 0.3033 0.0090 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.202893 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877400 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3764 6.3762 0.1073 0.0145 2.1459 4.2304 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1324 -4.7939 6.0412 -2.6353 0.0087 -0.2611 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2440 0.1879 0.3350 0.2213 0.0985 0.2555 0.0131 0.2582 :VZZ003: EFG INSIDE SPHERE 3 = -1.113363 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.355511199 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4410490192 = 26.2020240588 sum_i Sigma_oo(i)*n(i)/2= 82.0956419267 *n/2= 82.1694293829 :EORB -0.695059154354 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399820193 Ry :2S 001: 2S -59.326626715 Ry :2PP001: 2P* -51.028605199 Ry :2P 001: 2P -50.111201775 Ry :3S 001: 3S -5.992234494 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.844 0.000 0.000 -75.844 :1S 002: 1S -804.518601140 Ry :2S 002: 2S -99.917433899 Ry :2PP002: 2P* -88.775740305 Ry :2P 002: 2P -86.433208403 Ry :3S 002: 3S -11.515349075 Ry :3PP002: 3P* -7.842881887 Ry :3P 002: 3P -7.528634416 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.306 0.000 0.000 43.306 :1S 003: 1S -91.801543507 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.076493 0.000000 14883.190941 14889.267434 :RTO002: 2 27.393978 0.000000 31233.449184 31260.843161 :RTO003: 3 71.056814 0.000000 1081.933425 1152.990239 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5216352 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2376960 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1222220 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8773997 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5319857 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2318760 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233620 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010680 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013552 :DIS : CHARGE DISTANCE ( 0.0048614 for atom 1 spin 1) 0.0024282 :BIG check (qbig,qrms,qtot) 0.162D-02 0.211D-02 0.243D-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 5.42000 DISTAN 0.0003482 :CHARG: CLM CHARGE TOTAL 3.35138 DISTAN 0.0011344 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.0096 Expected 0.0693 Next 0.0697 All 1.0090 :INFO : Bounds 0.534D-01 0.200D+00 0.144D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.958 RED 1.010 PRED 0.069 NEXT 0.070 :INFO : DMIXM and Projections 0.534D-01 0.697D-01 :DIRP : |BROYD|= 0.380D-04 |PRATT|= 0.393D-03 ANGLE= 48.7 DEGREES :DIRB : |BROYD|= 0.108D-03 |PRATT|= 0.301D-02 ANGLE= 61.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5319790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2318794 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233626 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787686 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440272 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 11.801 0.000 0.000 11.801 partial forces :FOR003: 3.ATOM 85.457 0.000 0.000 -85.457 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 11.801 partial forces :FCA003: 3.ATOM 0.000 0.000 -85.457 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 11.801000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -85.457000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42158E+00 :EFG001: EFG = 0.14402 *10**21 V / m**2 V20 TOT/SRF= 0.12472 0.02102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07201 0.00000 0.00000 -0.07201 0.00000 0.00000 0.00000 -0.07201 0.00000 0.00000 -0.07201 0.00000 0.00000 0.00000 0.14402 0.00000 0.00000 0.14402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.19972 *10**21 V / m**2 V20 TOT/SRF= -1.90501 -0.01013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09986 0.00000 0.00000 1.09986 0.00000 0.00000 0.00000 1.09986 0.00000 0.00000 1.09986 0.00000 0.00000 0.00000 -2.19972 0.00000 0.00000 -2.19972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43357E+00 :EFG003: EFG = -1.12259 *10**21 V / m**2 V20 TOT/SRF= -0.97219 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56130 0.00000 0.00000 0.56130 0.00000 0.00000 0.00000 0.56130 0.00000 0.00000 0.56130 0.00000 0.00000 0.00000 -1.12259 0.00000 0.00000 -1.12259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 87.701 0.000 0.000 87.701 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 128.776 0.000 0.000 -128.776 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113758E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3208911E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3208911E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872190E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872190E-02 :DEN : DENSITY INTEGRALS = -6085.330021 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52290 -0.46153 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02657 0.52290 -0.54946 v5,v5c,v5x -1.21628 -0.46153 -0.75475 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00121 0.69837 -0.69716 v5,v5c,v5x 0.00121 0.69837 -0.69716 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5030 E(BOTTOM)= -3.530 E(TOP)= -3.476 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0982931 -5.0982584 -3.5029196 -3.5029196 -3.4968287 :EIG00006: -3.4968287 -3.4949380 -3.4936041 -2.6560369 -2.6560369 :EIG00011: -2.6558179 -2.6558179 -2.6535545 -2.6532613 -1.2932898 :EIG00016: -1.2931052 -1.2926107 -1.2923384 -1.2921097 -1.2921097 :EIG00021: -1.2917648 -1.2917648 -1.2911944 -1.2911381 -0.3413988 :EIG00026: -0.1914033 0.0508057 0.1587562 0.2179416 0.2179416 :EIG00031: 0.2340804 0.3170160 0.3252441 0.3252441 0.3327961 :EIG00036: 0.3908963 0.4061933 0.4061933 0.4329776 0.5390030 :EIG00041: 0.6562492 0.6792419 0.6792419 0.7229615 0.7347011 :EIG00046: 0.8017589 0.8206880 0.8206880 0.9995877 1.0035534 :EIG00051: 1.0961352 1.1738595 1.1738595 1.2269551 1.2311739 :EIG00056: 1.3164179 1.3192162 1.3192162 1.5212792 1.5212792 :EIG00061: 1.5234838 1.5234838 1.5714020 1.6137276 1.6514911 :EIG00066: 1.6514911 1.6726493 1.7208002 1.7270997 1.8541199 :EIG00071: 1.9639930 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180859 0.242576 2.00000000 :BAN00031: 31 0.221197 0.266843 2.00000000 :BAN00032: 32 0.234695 0.332337 2.00000000 :BAN00033: 33 0.264224 0.332337 2.00000000 :BAN00034: 34 0.271845 0.345922 2.00000000 :BAN00035: 35 0.285734 0.375175 2.00000000 :BAN00036: 36 0.298326 0.390901 1.93103038 :BAN00037: 37 0.336279 0.421989 1.89874404 :BAN00038: 38 0.336664 0.428741 1.87279856 :BAN00039: 39 0.366994 0.523534 0.19436567 :BAN00040: 40 0.367568 0.554406 0.10306134 :BAN00041: 41 0.438060 0.662194 0.00000000 :BAN00042: 42 0.438112 0.679277 0.00000000 :BAN00043: 43 0.600916 0.820810 0.00000000 :BAN00044: 44 0.605229 0.839568 0.00000000 :BAN00045: 45 0.631140 0.911432 0.00000000 Energy to separate low and high energystates: -0.00643 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88568 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4450 6.5096 6.2522 0.0254 2.1574 4.3522 0.0000 1.3099 1.2578 1.2142 2.4703 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1614 -0.2522 6.0942 -3.4422 0.0155 -0.4949 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1775 0.4154 0.2117 6.2367 0.3232 0.0210 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.296087 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123429 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1322 9.9773 0.0093 0.3878 0.7444 0.0000 1.9973 1.9980 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6442 -0.2157 0.0731 -0.2038 9.9193 -1.2919 0.0002 -2.0287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3583 0.1372 1.0592 0.2156 0.0581 0.3033 0.0090 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.202869 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877406 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3764 6.3762 0.1073 0.0145 2.1459 4.2304 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1324 -4.7939 6.0412 -2.6353 0.0087 -0.2611 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2440 0.1879 0.3350 0.2213 0.0985 0.2555 0.0131 0.2582 :VZZ003: EFG INSIDE SPHERE 3 = -1.113371 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.355487146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4410490192 = 26.2020240588 sum_i Sigma_oo(i)*n(i)/2= 82.0956419267 *n/2= 82.1694293829 :EORB -0.695059154354 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399820190 Ry :2S 001: 2S -59.326625555 Ry :2PP001: 2P* -51.028604219 Ry :2P 001: 2P -50.111200779 Ry :3S 001: 3S -5.992231675 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.877 0.000 0.000 -75.877 :1S 002: 1S -804.518601093 Ry :2S 002: 2S -99.917434020 Ry :2PP002: 2P* -88.775740405 Ry :2P 002: 2P -86.433208505 Ry :3S 002: 3S -11.515349122 Ry :3PP002: 3P* -7.842881926 Ry :3P 002: 3P -7.528634450 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.311 0.000 0.000 43.311 :1S 003: 1S -91.801549041 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.076484 0.000000 14883.190975 14889.267458 :RTO002: 2 27.393985 0.000000 31233.449189 31260.843174 :RTO003: 3 71.056951 0.000000 1081.933431 1152.990382 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5216586 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2376740 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1222266 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8774055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5319790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2318794 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233626 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787686 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048423 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010648 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013488 :DIS : CHARGE DISTANCE ( 0.0048423 for atom 1 spin 1) 0.0024186 :BIG check (qbig,qrms,qtot) 0.161D-02 0.210D-02 0.242D-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 5.42001 DISTAN 0.0003462 :CHARG: CLM CHARGE TOTAL 3.35138 DISTAN 0.0011298 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.509D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.9951 Expected 0.0697 Next 0.0708 All 0.9959 :INFO : Bounds 0.536D-01 0.200D+00 0.141D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 5.093 RED 0.995 PRED 0.070 NEXT 0.071 :INFO : DMIXM and Projections 0.536D-01 0.708D-01 :DIRP : |BROYD|= 0.333D-04 |PRATT|= 0.403D-03 ANGLE= 94.2 DEGREES :DIRB : |BROYD|= 0.585D-04 |PRATT|= 0.301D-02 ANGLE= 96.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5319795 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2318779 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233632 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440266 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 11.824 0.000 0.000 11.824 partial forces :FOR003: 3.ATOM 85.465 0.000 0.000 -85.465 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 11.824 partial forces :FCA003: 3.ATOM 0.000 0.000 -85.465 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 11.824000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -85.465000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42158E+00 :EFG001: EFG = 0.14418 *10**21 V / m**2 V20 TOT/SRF= 0.12487 0.02101 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07209 0.00000 0.00000 -0.07209 0.00000 0.00000 0.00000 -0.07209 0.00000 0.00000 -0.07209 0.00000 0.00000 0.00000 0.14418 0.00000 0.00000 0.14418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24296E+00 :EFG002: EFG = -2.19954 *10**21 V / m**2 V20 TOT/SRF= -1.90486 -0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09977 0.00000 0.00000 1.09977 0.00000 0.00000 0.00000 1.09977 0.00000 0.00000 1.09977 0.00000 0.00000 0.00000 -2.19954 0.00000 0.00000 -2.19954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43357E+00 :EFG003: EFG = -1.12260 *10**21 V / m**2 V20 TOT/SRF= -0.97220 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56130 0.00000 0.00000 0.56130 0.00000 0.00000 0.00000 0.56130 0.00000 0.00000 0.56130 0.00000 0.00000 0.00000 -1.12260 0.00000 0.00000 -1.12260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 87.713 0.000 0.000 87.713 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 128.775 0.000 0.000 -128.775 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113770E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113770E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3208899E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3208899E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872183E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1872183E-02 :DEN : DENSITY INTEGRALS = -6085.330012 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52290 -0.46153 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02657 0.52290 -0.54946 v5,v5c,v5x -1.21628 -0.46153 -0.75475 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00121 0.69837 -0.69716 v5,v5c,v5x 0.00121 0.69837 -0.69716 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5030 E(BOTTOM)= -3.530 E(TOP)= -3.476 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0982936 -5.0982589 -3.5029206 -3.5029206 -3.4968297 :EIG00006: -3.4968297 -3.4949387 -3.4936049 -2.6560375 -2.6560375 :EIG00011: -2.6558184 -2.6558184 -2.6535552 -2.6532619 -1.2932891 :EIG00016: -1.2931045 -1.2926099 -1.2923377 -1.2921092 -1.2921092 :EIG00021: -1.2917643 -1.2917643 -1.2911940 -1.2911376 -0.3413989 :EIG00026: -0.1914031 0.0508053 0.1587552 0.2179410 0.2179410 :EIG00031: 0.2340792 0.3170156 0.3252436 0.3252436 0.3327957 :EIG00036: 0.3908951 0.4061929 0.4061929 0.4329765 0.5390031 :EIG00041: 0.6562493 0.6792421 0.6792421 0.7229617 0.7347008 :EIG00046: 0.8017595 0.8206878 0.8206878 0.9995877 1.0035533 :EIG00051: 1.0961352 1.1738594 1.1738594 1.2269557 1.2311739 :EIG00056: 1.3164182 1.3192164 1.3192164 1.5212791 1.5212791 :EIG00061: 1.5234838 1.5234838 1.5714020 1.6137271 1.6514912 :EIG00066: 1.6514912 1.6726496 1.7207999 1.7270996 1.8541198 :EIG00071: 1.9639931 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180858 0.242575 2.00000000 :BAN00031: 31 0.221196 0.266842 2.00000000 :BAN00032: 32 0.234694 0.332337 2.00000000 :BAN00033: 33 0.264223 0.332337 2.00000000 :BAN00034: 34 0.271844 0.345921 2.00000000 :BAN00035: 35 0.285734 0.375175 2.00000000 :BAN00036: 36 0.298325 0.390899 1.93103130 :BAN00037: 37 0.336278 0.421989 1.89874560 :BAN00038: 38 0.336663 0.428741 1.87279997 :BAN00039: 39 0.366993 0.523534 0.19436280 :BAN00040: 40 0.367567 0.554406 0.10306033 :BAN00041: 41 0.438060 0.662194 0.00000000 :BAN00042: 42 0.438112 0.679277 0.00000000 :BAN00043: 43 0.600916 0.820810 0.00000000 :BAN00044: 44 0.605229 0.839568 0.00000000 :BAN00045: 45 0.631139 0.911432 0.00000000 Energy to separate low and high energystates: -0.00643 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88568 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238312 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4450 6.5096 6.2522 0.0254 2.1574 4.3522 0.0000 1.3099 1.2578 1.2142 2.4703 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1614 -0.2522 6.0942 -3.4422 0.0155 -0.4949 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1775 0.4154 0.2117 6.2367 0.3232 0.0210 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.296176 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123426 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1322 9.9773 0.0093 0.3878 0.7444 0.0000 1.9973 1.9980 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6442 -0.2157 0.0731 -0.2038 9.9193 -1.2919 0.0002 -2.0287 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3583 0.1372 1.0592 0.2156 0.0581 0.3033 0.0090 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.202929 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877404 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3764 6.3762 0.1073 0.0145 2.1459 4.2304 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1324 -4.7939 6.0412 -2.6353 0.0087 -0.2611 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2440 0.1879 0.3350 0.2213 0.0985 0.2555 0.0131 0.2582 :VZZ003: EFG INSIDE SPHERE 3 = -1.113368 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.355509975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4410490192 = 26.2020240588 sum_i Sigma_oo(i)*n(i)/2= 82.0956419267 *n/2= 82.1694293829 :EORB -0.695059154354 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399820148 Ry :2S 001: 2S -59.326625589 Ry :2PP001: 2P* -51.028604227 Ry :2P 001: 2P -50.111200789 Ry :3S 001: 3S -5.992232551 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.886 0.000 0.000 -75.886 :1S 002: 1S -804.518600214 Ry :2S 002: 2S -99.917433260 Ry :2PP002: 2P* -88.775739628 Ry :2P 002: 2P -86.433207730 Ry :3S 002: 3S -11.515348494 Ry :3PP002: 3P* -7.842881301 Ry :3P 002: 3P -7.528633829 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.310 0.000 0.000 43.310 :1S 003: 1S -91.801551567 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.076491 0.000000 14883.190952 14889.267443 :RTO002: 2 27.393970 0.000000 31233.449181 31260.843151 :RTO003: 3 71.056976 0.000000 1081.933441 1152.990417 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5216504 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2376828 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1222238 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8774036 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5319795 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2318779 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233632 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0048484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010677 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013505 :DIS : CHARGE DISTANCE ( 0.0048484 for atom 1 spin 1) 0.0024222 :BIG check (qbig,qrms,qtot) 0.162D-02 0.210D-02 0.242D-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 5.42001 DISTAN 0.0003466 :CHARG: CLM CHARGE TOTAL 3.35138 DISTAN 0.0011310 :REDuction and DMIX in Broyd: 1.0952 0.2000 :INFO : Dynamic rescale 0.524D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 1.0011 Expected 0.0708 Next 0.0606 All 1.0011 :INFO : Bounds 0.535D-01 0.200D+00 0.165D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 5.240 RED 1.001 PRED 0.071 NEXT 0.061 :INFO : DMIXM and Projections 0.535D-01 0.606D-01 :DIRP : |BROYD|= 0.638D-03 |PRATT|= 0.415D-03 ANGLE= 131.3 DEGREES :DIRB : |BROYD|= 0.212D-02 |PRATT|= 0.301D-02 ANGLE= 116.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5320656 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2318289 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233603 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440268 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 11.827 0.000 0.000 11.827 partial forces :FOR003: 3.ATOM 85.465 0.000 0.000 -85.465 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 11.827 partial forces :FCA003: 3.ATOM 0.000 0.000 -85.465 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 11.827000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -85.465000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42155E+00 :EFG001: EFG = 0.14122 *10**21 V / m**2 V20 TOT/SRF= 0.12230 0.02094 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07061 0.00000 0.00000 -0.07061 0.00000 0.00000 0.00000 -0.07061 0.00000 0.00000 -0.07061 0.00000 0.00000 0.00000 0.14122 0.00000 0.00000 0.14122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24295E+00 :EFG002: EFG = -2.20154 *10**21 V / m**2 V20 TOT/SRF= -1.90659 -0.01011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10077 0.00000 0.00000 1.10077 0.00000 0.00000 0.00000 1.10077 0.00000 0.00000 1.10077 0.00000 0.00000 0.00000 -2.20154 0.00000 0.00000 -2.20154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43359E+00 :EFG003: EFG = -1.12302 *10**21 V / m**2 V20 TOT/SRF= -0.97256 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56151 0.00000 0.00000 0.56151 0.00000 0.00000 0.00000 0.56151 0.00000 0.00000 0.56151 0.00000 0.00000 0.00000 -1.12302 0.00000 0.00000 -1.12302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 87.117 0.000 0.000 87.117 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 128.544 0.000 0.000 -128.544 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113076E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3113076E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3207254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3207254E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1871945E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1871945E-02 :DEN : DENSITY INTEGRALS = -6085.329525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52293 -0.46159 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02654 0.52293 -0.54947 v5,v5c,v5x -1.21634 -0.46159 -0.75475 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00121 0.69836 -0.69715 v5,v5c,v5x 0.00121 0.69836 -0.69715 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5030 E(BOTTOM)= -3.530 E(TOP)= -3.476 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0982825 -5.0982478 -3.5029704 -3.5029704 -3.4968797 :EIG00006: -3.4968797 -3.4949645 -3.4936306 -2.6560273 -2.6560273 :EIG00011: -2.6558082 -2.6558082 -2.6535455 -2.6532523 -1.2932763 :EIG00016: -1.2930917 -1.2925974 -1.2923252 -1.2920968 -1.2920968 :EIG00021: -1.2917519 -1.2917519 -1.2911812 -1.2911248 -0.3414041 :EIG00026: -0.1914041 0.0508017 0.1587189 0.2179153 0.2179153 :EIG00031: 0.2340317 0.3170003 0.3252201 0.3252201 0.3327765 :EIG00036: 0.3908433 0.4061774 0.4061774 0.4329265 0.5390136 :EIG00041: 0.6562489 0.6792378 0.6792378 0.7229663 0.7346813 :EIG00046: 0.8017678 0.8206904 0.8206904 0.9995881 1.0035540 :EIG00051: 1.0961352 1.1738559 1.1738559 1.2269679 1.2311817 :EIG00056: 1.3164233 1.3192179 1.3192179 1.5212794 1.5212794 :EIG00061: 1.5234906 1.5234906 1.5714059 1.6137152 1.6514925 :EIG00066: 1.6514925 1.6726566 1.7207876 1.7270960 1.8541250 :EIG00071: 1.9639962 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180836 0.242553 2.00000000 :BAN00031: 31 0.221181 0.266812 2.00000000 :BAN00032: 32 0.234675 0.332308 2.00000000 :BAN00033: 33 0.264202 0.332308 2.00000000 :BAN00034: 34 0.271818 0.345892 2.00000000 :BAN00035: 35 0.285702 0.375159 2.00000000 :BAN00036: 36 0.298320 0.390848 1.93107252 :BAN00037: 37 0.336240 0.421973 1.89881278 :BAN00038: 38 0.336621 0.428724 1.87285980 :BAN00039: 39 0.366958 0.523526 0.19424657 :BAN00040: 40 0.367532 0.554403 0.10300833 :BAN00041: 41 0.438037 0.662193 0.00000000 :BAN00042: 42 0.438089 0.679273 0.00000000 :BAN00043: 43 0.600910 0.820817 0.00000000 :BAN00044: 44 0.605227 0.839568 0.00000000 :BAN00045: 45 0.631134 0.911426 0.00000000 Energy to separate low and high energystates: -0.00643 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88565 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48193 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238643 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4450 6.5096 6.2525 0.0254 2.1574 4.3522 0.0000 1.3099 1.2580 1.2142 2.4704 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1614 -0.2522 6.0943 -3.4422 0.0155 -0.4949 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1774 0.4154 0.2117 6.2370 0.3231 0.0210 0.2616 :VZZ001: EFG INSIDE SPHERE 1 = 0.302950 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123348 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1322 9.9773 0.0093 0.3878 0.7443 0.0000 1.9973 1.9980 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6442 -0.2157 0.0731 -0.2038 9.9193 -1.2919 0.0002 -2.0286 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3583 0.1372 1.0591 0.2156 0.0581 0.3032 0.0090 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -2.203256 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3764 6.3762 0.1073 0.0145 2.1459 4.2303 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1324 -4.7940 6.0412 -2.6353 0.0087 -0.2611 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2440 0.1879 0.3350 0.2213 0.0985 0.2554 0.0131 0.2582 :VZZ003: EFG INSIDE SPHERE 3 = -1.113233 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.356188713 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4410490192 = 26.2020240588 sum_i Sigma_oo(i)*n(i)/2= 82.0956419267 *n/2= 82.1694293829 :EORB -0.695059154354 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399837619 Ry :2S 001: 2S -59.326651173 Ry :2PP001: 2P* -51.028628394 Ry :2P 001: 2P -50.111225089 Ry :3S 001: 3S -5.992274582 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.527 0.000 0.000 -75.527 :1S 002: 1S -804.518571197 Ry :2S 002: 2S -99.917406481 Ry :2PP002: 2P* -88.775712307 Ry :2P 002: 2P -86.433180480 Ry :3S 002: 3S -11.515334129 Ry :3PP002: 3P* -7.842867237 Ry :3P 002: 3P -7.528619344 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.240 0.000 0.000 43.240 :1S 003: 1S -91.801559357 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.076626 0.000000 14883.190094 14889.266720 :RTO002: 2 27.393758 0.000000 31233.448747 31260.842505 :RTO003: 3 71.056493 0.000000 1081.933479 1152.989972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5213028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2380137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1221460 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8773243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5320656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2318289 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233603 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011238 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0014197 :DIS : CHARGE DISTANCE ( 0.0051340 for atom 1 spin 1) 0.0025592 :BIG check (qbig,qrms,qtot) 0.171D-02 0.222D-02 0.256D-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 5.41999 DISTAN 0.0003755 :CHARG: CLM CHARGE TOTAL 3.35138 DISTAN 0.0012018 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.540D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 1.0730 Expected 0.0606 Next 0.0610 All 1.0630 :INFO : Bounds 0.504D-01 0.200D+00 0.164D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 5.396 RED 1.073 PRED 0.061 NEXT 0.061 :INFO : DMIXM and Projections 0.504D-01 0.610D-01 :DIRP : |BROYD|= 0.961D-03 |PRATT|= 0.435D-03 ANGLE= 134.1 DEGREES :DIRB : |BROYD|= 0.326D-02 |PRATT|= 0.302D-02 ANGLE= 117.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5321886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2317574 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233596 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440342 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 11.590 0.000 0.000 11.590 partial forces :FOR003: 3.ATOM 85.304 0.000 0.000 -85.304 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 11.590 partial forces :FCA003: 3.ATOM 0.000 0.000 -85.304 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 11.590000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -85.304000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42152E+00 :EFG001: EFG = 0.14052 *10**21 V / m**2 V20 TOT/SRF= 0.12169 0.02085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07026 0.00000 0.00000 -0.07026 0.00000 0.00000 0.00000 -0.07026 0.00000 0.00000 -0.07026 0.00000 0.00000 0.00000 0.14052 0.00000 0.00000 0.14052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24295E+00 :EFG002: EFG = -2.20456 *10**21 V / m**2 V20 TOT/SRF= -1.90920 -0.01010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10228 0.00000 0.00000 1.10228 0.00000 0.00000 0.00000 1.10228 0.00000 0.00000 1.10228 0.00000 0.00000 0.00000 -2.20456 0.00000 0.00000 -2.20456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43361E+00 :EFG003: EFG = -1.12362 *10**21 V / m**2 V20 TOT/SRF= -0.97309 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56181 0.00000 0.00000 0.56181 0.00000 0.00000 0.00000 0.56181 0.00000 0.00000 0.56181 0.00000 0.00000 0.00000 -1.12362 0.00000 0.00000 -1.12362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 86.281 0.000 0.000 86.281 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 128.194 0.000 0.000 -128.194 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112047E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3112047E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3204670E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3204670E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1871639E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1871639E-02 :DEN : DENSITY INTEGRALS = -6085.328534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52298 -0.46166 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02650 0.52298 -0.54948 v5,v5c,v5x -1.21643 -0.46166 -0.75477 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00121 0.69836 -0.69714 v5,v5c,v5x 0.00121 0.69836 -0.69714 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5035 E(BOTTOM)= -3.531 E(TOP)= -3.476 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0982752 -5.0982405 -3.5030423 -3.5030423 -3.4969506 :EIG00006: -3.4969506 -3.4950159 -3.4936819 -2.6560218 -2.6560218 :EIG00011: -2.6558028 -2.6558028 -2.6535406 -2.6532474 -1.2932535 :EIG00016: -1.2930688 -1.2925748 -1.2923026 -1.2920740 -1.2920740 :EIG00021: -1.2917291 -1.2917291 -1.2911576 -1.2911012 -0.3414112 :EIG00026: -0.1914054 0.0507972 0.1586689 0.2178734 0.2178734 :EIG00031: 0.2339658 0.3169706 0.3251820 0.3251820 0.3327399 :EIG00036: 0.3907705 0.4061521 0.4061521 0.4328564 0.5390289 :EIG00041: 0.6562486 0.6792287 0.6792287 0.7229695 0.7346540 :EIG00046: 0.8017767 0.8206951 0.8206951 0.9995872 1.0035549 :EIG00051: 1.0961340 1.1738501 1.1738501 1.2269848 1.2311936 :EIG00056: 1.3164297 1.3192195 1.3192195 1.5212791 1.5212791 :EIG00061: 1.5235011 1.5235011 1.5714116 1.6136976 1.6514929 :EIG00066: 1.6514929 1.6726642 1.7207703 1.7270891 1.8541322 :EIG00071: 1.9639998 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180804 0.242519 2.00000000 :BAN00031: 31 0.221156 0.266767 2.00000000 :BAN00032: 32 0.234645 0.332262 2.00000000 :BAN00033: 33 0.264171 0.332262 2.00000000 :BAN00034: 34 0.271779 0.345842 2.00000000 :BAN00035: 35 0.285653 0.375132 2.00000000 :BAN00036: 36 0.298310 0.390775 1.93112635 :BAN00037: 37 0.336181 0.421948 1.89890381 :BAN00038: 38 0.336559 0.428699 1.87292436 :BAN00039: 39 0.366900 0.523512 0.19411165 :BAN00040: 40 0.367475 0.554399 0.10293383 :BAN00041: 41 0.437999 0.662193 0.00000000 :BAN00042: 42 0.438052 0.679264 0.00000000 :BAN00043: 43 0.600899 0.820826 0.00000000 :BAN00044: 44 0.605220 0.839567 0.00000000 :BAN00045: 45 0.631126 0.911418 0.00000000 Energy to separate low and high energystates: -0.00643 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88560 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48189 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.239150 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4450 6.5096 6.2530 0.0254 2.1574 4.3522 0.0000 1.3099 1.2582 1.2143 2.4706 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1615 -0.2522 6.0943 -3.4423 0.0155 -0.4949 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2835 0.1774 0.4153 0.2117 6.2375 0.3231 0.0210 0.2615 :VZZ001: EFG INSIDE SPHERE 1 = 0.308139 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1321 9.9773 0.0093 0.3878 0.7443 0.0000 1.9973 1.9980 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6442 -0.2157 0.0731 -0.2038 9.9193 -1.2919 0.0002 -2.0286 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3583 0.1371 1.0590 0.2156 0.0581 0.3032 0.0090 0.3211 :VZZ002: EFG INSIDE SPHERE 2 = -2.203524 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877208 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3763 6.3762 0.1072 0.0145 2.1459 4.2303 0.0000 0.0263 0.0307 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1324 -4.7940 6.0412 -2.6353 0.0087 -0.2612 0.0015 -0.4338 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2439 0.1879 0.3349 0.2212 0.0985 0.2554 0.0131 0.2581 :VZZ003: EFG INSIDE SPHERE 3 = -1.113028 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.357320290 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4410490192 = 26.2020240588 sum_i Sigma_oo(i)*n(i)/2= 82.0956419267 *n/2= 82.1694293829 :EORB -0.695059154354 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399879808 Ry :2S 001: 2S -59.326701807 Ry :2PP001: 2P* -51.028677537 Ry :2P 001: 2P -50.111274372 Ry :3S 001: 3S -5.992340960 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 75.017 0.000 0.000 -75.017 :1S 002: 1S -804.518519195 Ry :2S 002: 2S -99.917359101 Ry :2PP002: 2P* -88.775663891 Ry :2P 002: 2P -86.433132198 Ry :3S 002: 3S -11.515308200 Ry :3PP002: 3P* -7.842841804 Ry :3P 002: 3P -7.528594316 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.134 0.000 0.000 43.134 :1S 003: 1S -91.801590463 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.076805 0.000000 14883.188870 14889.265676 :RTO002: 2 27.393382 0.000000 31233.448014 31260.841397 :RTO003: 3 71.056171 0.000000 1081.933542 1152.989714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5207703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2385210 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1220215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8772077 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5321886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2317574 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233596 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0055829 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012182 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0015196 :DIS : CHARGE DISTANCE ( 0.0055829 for atom 1 spin 1) 0.0027736 :BIG check (qbig,qrms,qtot) 0.186D-02 0.241D-02 0.277D-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 5.41996 DISTAN 0.0004189 :CHARG: CLM CHARGE TOTAL 3.35138 DISTAN 0.0012961 :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.556D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 1.0972 Expected 0.0610 Next 0.0579 All 1.0793 :INFO : Bounds 0.467D-01 0.200D+00 0.173D+01 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 5.561 RED 1.097 PRED 0.061 NEXT 0.058 :INFO : DMIXM and Projections 0.467D-01 0.579D-01 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.463D-03 ANGLE= 95.8 DEGREES :DIRB : |BROYD|= 0.458D-03 |PRATT|= 0.302D-02 ANGLE= 80.9 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5321934 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2317576 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233551 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787907 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440452 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 11.264 0.000 0.000 11.264 partial forces :FOR003: 3.ATOM 85.060 0.000 0.000 -85.060 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 11.264 partial forces :FCA003: 3.ATOM 0.000 0.000 -85.060 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 11.264000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -85.060000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42152E+00 :EFG001: EFG = 0.13773 *10**21 V / m**2 V20 TOT/SRF= 0.11927 0.02084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06886 0.00000 0.00000 -0.06886 0.00000 0.00000 0.00000 -0.06886 0.00000 0.00000 -0.06886 0.00000 0.00000 0.00000 0.13773 0.00000 0.00000 0.13773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24295E+00 :EFG002: EFG = -2.20466 *10**21 V / m**2 V20 TOT/SRF= -1.90929 -0.01010 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10233 0.00000 0.00000 1.10233 0.00000 0.00000 0.00000 1.10233 0.00000 0.00000 1.10233 0.00000 0.00000 0.00000 -2.20466 0.00000 0.00000 -2.20466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43361E+00 :EFG003: EFG = -1.12356 *10**21 V / m**2 V20 TOT/SRF= -0.97303 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56178 0.00000 0.00000 0.56178 0.00000 0.00000 0.00000 0.56178 0.00000 0.00000 0.56178 0.00000 0.00000 0.00000 -1.12356 0.00000 0.00000 -1.12356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 86.168 0.000 0.000 86.168 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 128.173 0.000 0.000 -128.173 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111967E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3111967E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3204668E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3204668E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1871574E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1871574E-02 :DEN : DENSITY INTEGRALS = -6085.329236 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52299 -0.46167 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02649 0.52299 -0.54948 v5,v5c,v5x -1.21644 -0.46167 -0.75477 :VZERY:v0,v0c,v0x -0.70631 0.00000 -0.70631 v5,v5c,v5x -0.70631 0.00000 -0.70631 :VZERX:v0,v0c,v0x 0.00121 0.69835 -0.69714 v5,v5c,v5x 0.00121 0.69835 -0.69714 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5030 E(BOTTOM)= -3.530 E(TOP)= -3.476 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6585 E(BOTTOM)= -2.677 E(TOP)= -2.640 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0982607 -5.0982260 -3.5030371 -3.5030371 -3.4969465 :EIG00006: -3.4969465 -3.4950035 -3.4936696 -2.6560064 -2.6560064 :EIG00011: -2.6557874 -2.6557874 -2.6535255 -2.6532322 -1.2932599 :EIG00016: -1.2930752 -1.2925813 -1.2923090 -1.2920807 -1.2920807 :EIG00021: -1.2917357 -1.2917357 -1.2911643 -1.2911080 -0.3414135 :EIG00026: -0.1914073 0.0507969 0.1586671 0.2178769 0.2178769 :EIG00031: 0.2339663 0.3169775 0.3251854 0.3251854 0.3327471 :EIG00036: 0.3907727 0.4061541 0.4061541 0.4328597 0.5390296 :EIG00041: 0.6562472 0.6792316 0.6792316 0.7229728 0.7346541 :EIG00046: 0.8017777 0.8206953 0.8206953 0.9995887 1.0035564 :EIG00051: 1.0961350 1.1738494 1.1738494 1.2269866 1.2311935 :EIG00056: 1.3164292 1.3192196 1.3192196 1.5212792 1.5212792 :EIG00061: 1.5235018 1.5235018 1.5714116 1.6136957 1.6514947 :EIG00066: 1.6514947 1.6726658 1.7207710 1.7270883 1.8541334 :EIG00071: 1.9640009 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.180802 0.242521 2.00000000 :BAN00031: 31 0.221158 0.266770 2.00000000 :BAN00032: 32 0.234645 0.332267 2.00000000 :BAN00033: 33 0.264171 0.332267 2.00000000 :BAN00034: 34 0.271781 0.345849 2.00000000 :BAN00035: 35 0.285657 0.375135 2.00000000 :BAN00036: 36 0.298313 0.390777 1.93113031 :BAN00037: 37 0.336185 0.421949 1.89890918 :BAN00038: 38 0.336562 0.428699 1.87293106 :BAN00039: 39 0.366907 0.523515 0.19409263 :BAN00040: 40 0.367482 0.554399 0.10293682 :BAN00041: 41 0.438006 0.662192 0.00000000 :BAN00042: 42 0.438058 0.679267 0.00000000 :BAN00043: 43 0.600903 0.820827 0.00000000 :BAN00044: 44 0.605225 0.839567 0.00000000 :BAN00045: 45 0.631128 0.911418 0.00000000 Energy to separate low and high energystates: -0.00643 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88560 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48189 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.239110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4450 6.5096 6.2529 0.0254 2.1574 4.3522 0.0000 1.3099 1.2582 1.2143 2.4705 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1615 -0.2522 6.0943 -3.4423 0.0155 -0.4949 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2835 0.1774 0.4153 0.2117 6.2375 0.3231 0.0210 0.2615 :VZZ001: EFG INSIDE SPHERE 1 = 0.310635 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123242 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1321 9.9773 0.0093 0.3878 0.7443 0.0000 1.9973 1.9980 1.9942 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6442 -0.2157 0.0731 -0.2038 9.9193 -1.2919 0.0002 -2.0285 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3583 0.1371 1.0590 0.2156 0.0581 0.3032 0.0090 0.3211 :VZZ002: EFG INSIDE SPHERE 2 = -2.203668 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877208 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3763 6.3762 0.1073 0.0145 2.1459 4.2303 0.0000 0.0263 0.0307 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1324 -4.7940 6.0412 -2.6353 0.0087 -0.2612 0.0015 -0.4338 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2439 0.1879 0.3349 0.2212 0.0985 0.2554 0.0131 0.2581 :VZZ003: EFG INSIDE SPHERE 3 = -1.113040 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.357076777 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4410490192 = 26.2020240588 sum_i Sigma_oo(i)*n(i)/2= 82.0956419267 *n/2= 82.1694293829 :EORB -0.695059154354 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399843523 Ry :2S 001: 2S -59.326674835 Ry :2PP001: 2P* -51.028649197 Ry :2P 001: 2P -50.111246156 Ry :3S 001: 3S -5.992331893 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 74.945 0.000 0.000 -74.945 :1S 002: 1S -804.518529483 Ry :2S 002: 2S -99.917368808 Ry :2PP002: 2P* -88.775673724 Ry :2P 002: 2P -86.433142015 Ry :3S 002: 3S -11.515315270 Ry :3PP002: 3P* -7.842848799 Ry :3P 002: 3P -7.528601999 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.128 0.000 0.000 43.128 :1S 003: 1S -91.801555905 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.076857 0.000000 14883.188573 14889.265430 :RTO002: 2 27.393483 0.000000 31233.448110 31260.841592 :RTO003: 3 71.055535 0.000000 1081.933487 1152.989022 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5208127 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2384811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1220396 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8772083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5321934 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2317576 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233551 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787907 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0055267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012004 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0015283 :DIS : CHARGE DISTANCE ( 0.0055267 for atom 1 spin 1) 0.0027518 :BIG check (qbig,qrms,qtot) 0.184D-02 0.239D-02 0.275D-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 5.41993 DISTAN 0.0004195 :CHARG: CLM CHARGE TOTAL 3.35138 DISTAN 0.0013008 :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.607D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 1.0025 Expected 0.0579 Next 0.2063 All 1.0036 :INFO : Bounds 0.465D-01 0.200D+00 0.485D+00 0.465D-01 :DIRM : MEMORY 8/8 RESCALE 6.067 RED 1.003 PRED 0.058 NEXT 0.206 :INFO : DMIXM and Projections 0.465D-01 0.206D+00 :DIRP : |BROYD|= 0.113D-01 |PRATT|= 0.504D-03 ANGLE= 43.7 DEGREES :DIRB : |BROYD|= 0.315D-01 |PRATT|= 0.302D-02 ANGLE= 58.6 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5307712 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2325890 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787187 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440459 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 11.223 0.000 0.000 11.223 partial forces :FOR003: 3.ATOM 85.045 0.000 0.000 -85.045 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 11.223 partial forces :FCA003: 3.ATOM 0.000 0.000 -85.045 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 11.223000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -85.045000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42188E+00 :EFG001: EFG = 0.18983 *10**21 V / m**2 V20 TOT/SRF= 0.16440 0.02180 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09491 0.00000 0.00000 -0.09491 0.00000 0.00000 0.00000 -0.09491 0.00000 0.00000 -0.09491 0.00000 0.00000 0.00000 0.18983 0.00000 0.00000 0.18983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24298E+00 :EFG002: EFG = -2.15586 *10**21 V / m**2 V20 TOT/SRF= -1.86703 -0.01001 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07793 0.00000 0.00000 1.07793 0.00000 0.00000 0.00000 1.07793 0.00000 0.00000 1.07793 0.00000 0.00000 0.00000 -2.15586 0.00000 0.00000 -2.15586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43337E+00 :EFG003: EFG = -1.11857 *10**21 V / m**2 V20 TOT/SRF= -0.96871 -0.02345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55928 0.00000 0.00000 0.55928 0.00000 0.00000 0.00000 0.55928 0.00000 0.00000 0.55928 0.00000 0.00000 0.00000 -1.11857 0.00000 0.00000 -1.11857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.156 0.000 0.000 98.156 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.047 0.000 0.000 -132.047 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123945E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229815E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229815E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1875629E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1875629E-02 :DEN : DENSITY INTEGRALS = -6085.344168 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52239 -0.46081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02697 0.52239 -0.54937 v5,v5c,v5x -1.21541 -0.46081 -0.75461 :VZERY:v0,v0c,v0x -0.70627 0.00000 -0.70627 v5,v5c,v5x -0.70627 0.00000 -0.70627 :VZERX:v0,v0c,v0x 0.00118 0.69844 -0.69726 v5,v5c,v5x 0.00118 0.69844 -0.69726 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6590 E(BOTTOM)= -2.677 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0984750 -5.0984403 -3.5021486 -3.5021486 -3.4960562 :EIG00006: -3.4960562 -3.4944218 -3.4930876 -2.6562070 -2.6562070 :EIG00011: -2.6559878 -2.6559878 -2.6537209 -2.6534276 -1.2934795 :EIG00016: -1.2932951 -1.2927973 -1.2925251 -1.2923105 -1.2923105 :EIG00021: -1.2919657 -1.2919657 -1.2914062 -1.2913499 -0.3413354 :EIG00026: -0.1913909 0.0508344 0.1592594 0.2183603 0.2183603 :EIG00031: 0.2347667 0.3173199 0.3256258 0.3256258 0.3331746 :EIG00036: 0.3916640 0.4064456 0.4064456 0.4337265 0.5388316 :EIG00041: 0.6562434 0.6793421 0.6793421 0.7229455 0.7349912 :EIG00046: 0.8016896 0.8206329 0.8206329 0.9995974 1.0035401 :EIG00051: 1.0961490 1.1739102 1.1739102 1.2267996 1.2310434 :EIG00056: 1.3163612 1.3192029 1.3192029 1.5212783 1.5212783 :EIG00061: 1.5233711 1.5233711 1.5713406 1.6138869 1.6514881 :EIG00066: 1.6514881 1.6725832 1.7209802 1.7271567 1.8540404 :EIG00071: 1.9639728 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181170 0.242918 2.00000000 :BAN00031: 31 0.221454 0.267312 2.00000000 :BAN00032: 32 0.234987 0.332799 2.00000000 :BAN00033: 33 0.264536 0.332799 2.00000000 :BAN00034: 34 0.272250 0.346427 2.00000000 :BAN00035: 35 0.286240 0.375445 2.00000000 :BAN00036: 36 0.298419 0.391668 1.93061532 :BAN00037: 37 0.336879 0.422232 1.89780930 :BAN00038: 38 0.337305 0.428991 1.87191609 :BAN00039: 39 0.367579 0.523677 0.19581164 :BAN00040: 40 0.368151 0.554431 0.10384765 :BAN00041: 41 0.438457 0.662191 0.00000000 :BAN00042: 42 0.438506 0.679376 0.00000000 :BAN00043: 43 0.601033 0.820723 0.00000000 :BAN00044: 44 0.605304 0.839576 0.00000000 :BAN00045: 45 0.631226 0.911511 0.00000000 Energy to separate low and high energystates: -0.00640 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88621 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4449 6.5096 6.2470 0.0254 2.1575 4.3522 0.0000 1.3097 1.2556 1.2133 2.4685 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2522 6.0940 -3.4416 0.0154 -0.4953 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2838 0.1777 0.4156 0.2121 6.2316 0.3237 0.0210 0.2620 :VZZ001: EFG INSIDE SPHERE 1 = 0.228061 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124706 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1333 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9878 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6443 -0.2156 0.0730 -0.2037 9.9193 -1.2921 0.0002 -2.0306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3583 0.1375 1.0603 0.2159 0.0581 0.3038 0.0090 0.3217 :VZZ002: EFG INSIDE SPHERE 2 = -2.202769 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878588 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3768 0.1075 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0130 0.0373 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1325 -4.7939 6.0413 -2.6355 0.0088 -0.2610 0.0015 -0.4334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2443 0.1882 0.3355 0.2216 0.0987 0.2558 0.0131 0.2586 :VZZ003: EFG INSIDE SPHERE 3 = -1.115441 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.344774898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4410490192 = 26.2020240588 sum_i Sigma_oo(i)*n(i)/2= 82.0956419267 *n/2= 82.1694293829 :EORB -0.695059154354 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399207873 Ry :2S 001: 2S -59.325978597 Ry :2PP001: 2P* -51.027965042 Ry :2P 001: 2P -50.110560850 Ry :3S 001: 3S -5.991534369 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.347 0.000 0.000 -82.347 :1S 002: 1S -804.518975097 Ry :2S 002: 2S -99.917794005 Ry :2PP002: 2P* -88.776104760 Ry :2P 002: 2P -86.433572272 Ry :3S 002: 3S -11.515571231 Ry :3PP002: 3P* -7.843099997 Ry :3P 002: 3P -7.528849194 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.340 0.000 0.000 44.340 :1S 003: 1S -91.801558739 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.074967 0.000000 14883.197110 14889.272077 :RTO002: 2 27.397932 0.000000 31233.454168 31260.852100 :RTO003: 3 71.065205 0.000000 1081.933324 1152.998529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5271651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2324617 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235035 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785876 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5307712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2325890 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787187 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008860 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003869 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008535 :DIS : CHARGE DISTANCE ( 0.0008860 for atom 1 spin 1) 0.0007088 :BIG check (qbig,qrms,qtot) 0.295D-03 0.526D-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 5.42056 DISTAN 0.0002332 :CHARG: CLM CHARGE TOTAL 3.35138 DISTAN 0.0002673 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.555D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.4191 Expected 0.2063 Next 0.9438 All 0.2202 :INFO : Bounds 0.930D-01 0.200D+00 0.106D+00 0.930D-01 :DIRM : MEMORY 8/8 RESCALE 5.548 RED 0.419 PRED 0.206 NEXT 0.944 :INFO : DMIXM and Projections 0.930D-01 0.944D+00 :DIRP : |BROYD|= 0.106D-02 |PRATT|= 0.513D-03 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.297D-02 |PRATT|= 0.133D-02 ANGLE= 35.4 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5307453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2325711 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233710 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786853 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.439019 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.809 0.000 0.000 15.809 partial forces :FOR003: 3.ATOM 87.707 0.000 0.000 -87.707 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.809 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.707 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.809000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.707000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42187E+00 :EFG001: EFG = 0.20068 *10**21 V / m**2 V20 TOT/SRF= 0.17380 0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10034 0.00000 0.00000 -0.10034 0.00000 0.00000 0.00000 -0.10034 0.00000 0.00000 -0.10034 0.00000 0.00000 0.00000 0.20068 0.00000 0.00000 0.20068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24299E+00 :EFG002: EFG = -2.16341 *10**21 V / m**2 V20 TOT/SRF= -1.87357 -0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08171 0.00000 0.00000 1.08171 0.00000 0.00000 0.00000 1.08171 0.00000 0.00000 1.08171 0.00000 0.00000 0.00000 -2.16341 0.00000 0.00000 -2.16341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43336E+00 :EFG003: EFG = -1.11831 *10**21 V / m**2 V20 TOT/SRF= -0.96849 -0.02346 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55916 0.00000 0.00000 0.55916 0.00000 0.00000 0.00000 0.55916 0.00000 0.00000 0.55916 0.00000 0.00000 0.00000 -1.11831 0.00000 0.00000 -1.11831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 96.629 0.000 0.000 96.629 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.748 0.000 0.000 -131.748 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124018E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230586E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230586E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1875379E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1875379E-02 :DEN : DENSITY INTEGRALS = -6085.348712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52242 -0.46079 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02695 0.52242 -0.54937 v5,v5c,v5x -1.21540 -0.46079 -0.75461 :VZERY:v0,v0c,v0x -0.70628 0.00000 -0.70628 v5,v5c,v5x -0.70628 0.00000 -0.70628 :VZERX:v0,v0c,v0x 0.00119 0.69843 -0.69724 v5,v5c,v5x 0.00119 0.69843 -0.69724 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6590 E(BOTTOM)= -2.677 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0985417 -5.0985071 -3.5021076 -3.5021076 -3.4960150 :EIG00006: -3.4960150 -3.4944307 -3.4930965 -2.6562798 -2.6562798 :EIG00011: -2.6560607 -2.6560607 -2.6537934 -2.6535001 -1.2934027 :EIG00016: -1.2932183 -1.2927207 -1.2924485 -1.2922277 -1.2922277 :EIG00021: -1.2918830 -1.2918830 -1.2913212 -1.2912649 -0.3413259 :EIG00026: -0.1913793 0.0508528 0.1592856 0.2183665 0.2183665 :EIG00031: 0.2348026 0.3173234 0.3256349 0.3256349 0.3331727 :EIG00036: 0.3917081 0.4064525 0.4064525 0.4337705 0.5388564 :EIG00041: 0.6562547 0.6793530 0.6793530 0.7229480 0.7350106 :EIG00046: 0.8016822 0.8206515 0.8206515 0.9996044 1.0035507 :EIG00051: 1.0961583 1.1739102 1.1739102 1.2268113 1.2310663 :EIG00056: 1.3163635 1.3192130 1.3192130 1.5212810 1.5212810 :EIG00061: 1.5233940 1.5233940 1.5713570 1.6138884 1.6514966 :EIG00066: 1.6514966 1.6725850 1.7209953 1.7271520 1.8540505 :EIG00071: 1.9639799 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181182 0.242935 2.00000000 :BAN00031: 31 0.221460 0.267327 2.00000000 :BAN00032: 32 0.234992 0.332808 2.00000000 :BAN00033: 33 0.264548 0.332808 2.00000000 :BAN00034: 34 0.272265 0.346433 2.00000000 :BAN00035: 35 0.286255 0.375449 2.00000000 :BAN00036: 36 0.298442 0.391712 1.93059573 :BAN00037: 37 0.336899 0.422238 1.89775320 :BAN00038: 38 0.337331 0.428996 1.87184431 :BAN00039: 39 0.367589 0.523692 0.19593785 :BAN00040: 40 0.368161 0.554455 0.10386890 :BAN00041: 41 0.438475 0.662203 0.00000000 :BAN00042: 42 0.438523 0.679387 0.00000000 :BAN00043: 43 0.601043 0.820735 0.00000000 :BAN00044: 44 0.605313 0.839585 0.00000000 :BAN00045: 45 0.631246 0.911527 0.00000000 Energy to separate low and high energystates: -0.00640 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88624 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235342 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4448 6.5096 6.2494 0.0254 2.1574 4.3523 0.0000 1.3198 1.2594 1.2120 2.4582 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1621 -0.2516 6.0946 -3.4413 0.0152 -0.4999 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2826 0.1778 0.4150 0.2122 6.2342 0.3236 0.0210 0.2621 :VZZ001: EFG INSIDE SPHERE 1 = 0.197743 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124204 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9774 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6372 -0.2161 0.0751 -0.2029 9.9193 -1.2920 0.0002 -2.0326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3653 0.1372 1.0578 0.2161 0.0581 0.3036 0.0090 0.3217 :VZZ002: EFG INSIDE SPHERE 2 = -2.194575 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1073 0.0146 2.1461 4.2304 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7895 6.0412 -2.6356 0.0087 -0.2618 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1887 0.3353 0.2213 0.0986 0.2554 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.120445 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.345832858 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4661662641 = 26.2049622313 sum_i Sigma_oo(i)*n(i)/2= 82.1140802221 *n/2= 82.0961241014 :EORB -0.68059130857 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399243871 Ry :2S 001: 2S -59.325967955 Ry :2PP001: 2P* -51.027959409 Ry :2P 001: 2P -50.110554787 Ry :3S 001: 3S -5.991508420 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.394 0.000 0.000 -81.394 :1S 002: 1S -804.518837032 Ry :2S 002: 2S -99.917663205 Ry :2PP002: 2P* -88.775972231 Ry :2P 002: 2P -86.433439969 Ry :3S 002: 3S -11.515482889 Ry :3PP002: 3P* -7.843012829 Ry :3P 002: 3P -7.528763031 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.253 0.000 0.000 44.253 :1S 003: 1S -91.801747364 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.073109 0.000000 14883.197169 14889.270278 :RTO002: 2 27.394104 0.000000 31233.452685 31260.846790 :RTO003: 3 71.067829 0.000000 1081.933613 1153.001442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5246453 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347130 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780981 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5307453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2325711 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233710 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786853 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016596 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005511 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008790 :DIS : CHARGE DISTANCE ( 0.0016596 for atom 1 spin 1) 0.0010299 :BIG check (qbig,qrms,qtot) 0.553D-03 0.799D-03 0.103D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42059 DISTAN 0.0004253 :CHARG: CLM CHARGE TOTAL 3.35137 DISTAN 0.0008388 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.540D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 2.5664 Expected 0.9438 Next 0.3199 All 2.9862 :INFO : Bounds 0.465D-01 0.200D+00 0.313D+00 0.465D-01 :DIRM : MEMORY 8/8 RESCALE 5.404 RED 2.566 PRED 0.944 NEXT 0.320 :INFO : DMIXM and Projections 0.465D-01 0.320D+00 :DIRP : |BROYD|= 0.766D-03 |PRATT|= 0.456D-03 ANGLE= 92.7 DEGREES :DIRB : |BROYD|= 0.229D-02 |PRATT|= 0.198D-02 ANGLE= 97.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5307929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2325723 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787063 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.235 0.000 0.000 15.235 partial forces :FOR003: 3.ATOM 87.495 0.000 0.000 -87.495 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.235 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.495 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.235000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.495000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42187E+00 :EFG001: EFG = 0.18889 *10**21 V / m**2 V20 TOT/SRF= 0.16358 0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09444 0.00000 0.00000 -0.09444 0.00000 0.00000 0.00000 -0.09444 0.00000 0.00000 -0.09444 0.00000 0.00000 0.00000 0.18889 0.00000 0.00000 0.18889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24298E+00 :EFG002: EFG = -2.16024 *10**21 V / m**2 V20 TOT/SRF= -1.87083 -0.01008 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08012 0.00000 0.00000 1.08012 0.00000 0.00000 0.00000 1.08012 0.00000 0.00000 1.08012 0.00000 0.00000 0.00000 -2.16024 0.00000 0.00000 -2.16024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43337E+00 :EFG003: EFG = -1.11841 *10**21 V / m**2 V20 TOT/SRF= -0.96857 -0.02346 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55920 0.00000 0.00000 0.55920 0.00000 0.00000 0.00000 0.55920 0.00000 0.00000 0.55920 0.00000 0.00000 0.00000 -1.11841 0.00000 0.00000 -1.11841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.298 0.000 0.000 97.298 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.911 0.000 0.000 -131.911 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123726E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1875544E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1875544E-02 :DEN : DENSITY INTEGRALS = -6085.344694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52241 -0.46081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02696 0.52241 -0.54937 v5,v5c,v5x -1.21542 -0.46081 -0.75461 :VZERY:v0,v0c,v0x -0.70627 0.00000 -0.70627 v5,v5c,v5x -0.70627 0.00000 -0.70627 :VZERX:v0,v0c,v0x 0.00118 0.69844 -0.69725 v5,v5c,v5x 0.00118 0.69844 -0.69725 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6590 E(BOTTOM)= -2.677 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0984736 -5.0984389 -3.5021618 -3.5021618 -3.4960695 :EIG00006: -3.4960695 -3.4944411 -3.4931069 -2.6562065 -2.6562065 :EIG00011: -2.6559873 -2.6559873 -2.6537197 -2.6534263 -1.2934601 :EIG00016: -1.2932757 -1.2927780 -1.2925058 -1.2922873 -1.2922873 :EIG00021: -1.2919426 -1.2919426 -1.2913817 -1.2913254 -0.3413341 :EIG00026: -0.1913896 0.0508410 0.1592562 0.2183500 0.2183500 :EIG00031: 0.2347582 0.3173094 0.3256171 0.3256171 0.3331596 :EIG00036: 0.3916541 0.4064401 0.4064401 0.4337153 0.5388434 :EIG00041: 0.6562470 0.6793387 0.6793387 0.7229421 0.7349879 :EIG00046: 0.8016836 0.8206401 0.8206401 0.9995981 1.0035442 :EIG00051: 1.0961498 1.1739092 1.1739092 1.2268026 1.2310535 :EIG00056: 1.3163603 1.3192042 1.3192042 1.5212788 1.5212788 :EIG00061: 1.5233803 1.5233803 1.5713464 1.6138860 1.6514892 :EIG00066: 1.6514892 1.6725814 1.7209792 1.7271549 1.8540463 :EIG00071: 1.9639717 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181167 0.242913 2.00000000 :BAN00031: 31 0.221447 0.267302 2.00000000 :BAN00032: 32 0.234982 0.332788 2.00000000 :BAN00033: 33 0.264533 0.332788 2.00000000 :BAN00034: 34 0.272242 0.346413 2.00000000 :BAN00035: 35 0.286229 0.375438 2.00000000 :BAN00036: 36 0.298423 0.391658 1.93061643 :BAN00037: 37 0.336868 0.422227 1.89781651 :BAN00038: 38 0.337294 0.428986 1.87192259 :BAN00039: 39 0.367565 0.523675 0.19581466 :BAN00040: 40 0.368136 0.554438 0.10382981 :BAN00041: 41 0.438448 0.662194 0.00000000 :BAN00042: 42 0.438496 0.679373 0.00000000 :BAN00043: 43 0.601031 0.820726 0.00000000 :BAN00044: 44 0.605302 0.839577 0.00000000 :BAN00045: 45 0.631227 0.911514 0.00000000 Energy to separate low and high energystates: -0.00640 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88621 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4448 6.5096 6.2496 0.0254 2.1573 4.3522 0.0000 1.3197 1.2596 1.2121 2.4582 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1621 -0.2516 6.0946 -3.4414 0.0152 -0.4999 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2826 0.1778 0.4150 0.2122 6.2344 0.3235 0.0210 0.2621 :VZZ001: EFG INSIDE SPHERE 1 = 0.211100 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124188 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9774 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6372 -0.2161 0.0751 -0.2029 9.9193 -1.2921 0.0002 -2.0327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3653 0.1372 1.0578 0.2161 0.0581 0.3036 0.0090 0.3216 :VZZ002: EFG INSIDE SPHERE 2 = -2.195426 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878047 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1073 0.0146 2.1461 4.2304 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1345 -4.7894 6.0412 -2.6355 0.0087 -0.2618 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1887 0.3353 0.2213 0.0986 0.2554 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.120404 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.346897796 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4661662641 = 26.2049622313 sum_i Sigma_oo(i)*n(i)/2= 82.1140802221 *n/2= 82.0961241014 :EORB -0.68059130857 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399245291 Ry :2S 001: 2S -59.326006903 Ry :2PP001: 2P* -51.027994394 Ry :2P 001: 2P -50.110590111 Ry :3S 001: 3S -5.991550127 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.813 0.000 0.000 -81.813 :1S 002: 1S -804.518940634 Ry :2S 002: 2S -99.917759699 Ry :2PP002: 2P* -88.776070252 Ry :2P 002: 2P -86.433537792 Ry :3S 002: 3S -11.515547247 Ry :3PP002: 3P* -7.843076351 Ry :3P 002: 3P -7.528825820 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.301 0.000 0.000 44.301 :1S 003: 1S -91.801562092 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.073069 0.000000 14883.197511 14889.270580 :RTO002: 2 27.394398 0.000000 31233.453821 31260.848218 :RTO003: 3 71.064667 0.000000 1081.933299 1152.997966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243950 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229856 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780469 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5307929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2325723 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787063 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018995 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006078 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011308 :DIS : CHARGE DISTANCE ( 0.0018995 for atom 1 spin 1) 0.0012127 :BIG check (qbig,qrms,qtot) 0.633D-03 0.936D-03 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42050 DISTAN 0.0004311 :CHARG: CLM CHARGE TOTAL 3.35137 DISTAN 0.0008725 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.527D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.0270 Expected 0.3199 Next 0.1456 All 1.0388 :INFO : Bounds 0.448D-01 0.200D+00 0.687D+00 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 5.268 RED 1.027 PRED 0.320 NEXT 0.146 :INFO : DMIXM and Projections 0.448D-01 0.146D+00 :DIRP : |BROYD|= 0.220D-02 |PRATT|= 0.433D-03 ANGLE= 69.1 DEGREES :DIRB : |BROYD|= 0.614D-02 |PRATT|= 0.197D-02 ANGLE= 67.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5307832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2325085 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234388 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426825 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.485 0.000 0.000 15.485 partial forces :FOR003: 3.ATOM 87.610 0.000 0.000 -87.610 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.485 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.610 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.485000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.610000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42183E+00 :EFG001: EFG = 0.21284 *10**21 V / m**2 V20 TOT/SRF= 0.18433 0.02181 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10642 0.00000 0.00000 -0.10642 0.00000 0.00000 0.00000 -0.10642 0.00000 0.00000 -0.10642 0.00000 0.00000 0.00000 0.21284 0.00000 0.00000 0.21284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24299E+00 :EFG002: EFG = -2.17150 *10**21 V / m**2 V20 TOT/SRF= -1.88057 -0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08575 0.00000 0.00000 1.08575 0.00000 0.00000 0.00000 1.08575 0.00000 0.00000 1.08575 0.00000 0.00000 0.00000 -2.17150 0.00000 0.00000 -2.17150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43337E+00 :EFG003: EFG = -1.11852 *10**21 V / m**2 V20 TOT/SRF= -0.96867 -0.02343 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55926 0.00000 0.00000 0.55926 0.00000 0.00000 0.00000 0.55926 0.00000 0.00000 0.55926 0.00000 0.00000 0.00000 -1.11852 0.00000 0.00000 -1.11852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 94.887 0.000 0.000 94.887 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.261 0.000 0.000 -131.261 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123558E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123558E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229460E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229460E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874803E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874803E-02 :DEN : DENSITY INTEGRALS = -6085.353313 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52247 -0.46082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02691 0.52247 -0.54938 v5,v5c,v5x -1.21545 -0.46082 -0.75463 :VZERY:v0,v0c,v0x -0.70628 0.00000 -0.70628 v5,v5c,v5x -0.70628 0.00000 -0.70628 :VZERX:v0,v0c,v0x 0.00120 0.69841 -0.69721 v5,v5c,v5x 0.00120 0.69841 -0.69721 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0986102 -5.0985756 -3.5020929 -3.5020929 -3.4960001 :EIG00006: -3.4960001 -3.4944536 -3.4931194 -2.6563548 -2.6563548 :EIG00011: -2.6561357 -2.6561357 -2.6538693 -2.6535759 -1.2933117 :EIG00016: -1.2931272 -1.2926301 -1.2923579 -1.2921329 -1.2921329 :EIG00021: -1.2917882 -1.2917882 -1.2912243 -1.2911680 -0.3413198 :EIG00026: -0.1913660 0.0508667 0.1592857 0.2183574 0.2183574 :EIG00031: 0.2348092 0.3173210 0.3256306 0.3256306 0.3331636 :EIG00036: 0.3917219 0.4064505 0.4064505 0.4337878 0.5388881 :EIG00041: 0.6562659 0.6793660 0.6793660 0.7229588 0.7350194 :EIG00046: 0.8016875 0.8206716 0.8206716 0.9996134 1.0035617 :EIG00051: 1.0961699 1.1739088 1.1739088 1.2268368 1.2310941 :EIG00056: 1.3163731 1.3192269 1.3192269 1.5212853 1.5212853 :EIG00061: 1.5234221 1.5234221 1.5713769 1.6138797 1.6515082 :EIG00066: 1.6515082 1.6725966 1.7210034 1.7271447 1.8540635 :EIG00071: 1.9639938 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181178 0.242939 2.00000000 :BAN00031: 31 0.221459 0.267324 2.00000000 :BAN00032: 32 0.234982 0.332801 2.00000000 :BAN00033: 33 0.264545 0.332801 2.00000000 :BAN00034: 34 0.272265 0.346423 2.00000000 :BAN00035: 35 0.286252 0.375444 2.00000000 :BAN00036: 36 0.298462 0.391726 1.93059099 :BAN00037: 37 0.336896 0.422234 1.89758966 :BAN00038: 38 0.337332 0.428990 1.87197199 :BAN00039: 39 0.367579 0.523705 0.19598618 :BAN00040: 40 0.368151 0.554477 0.10386117 :BAN00041: 41 0.438483 0.662215 0.00000000 :BAN00042: 42 0.438531 0.679400 0.00000000 :BAN00043: 43 0.601053 0.820754 0.00000000 :BAN00044: 44 0.605324 0.839595 0.00000000 :BAN00045: 45 0.631266 0.911540 0.00000000 Energy to separate low and high energystates: -0.00639 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88625 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4448 6.5096 6.2495 0.0254 2.1574 4.3523 0.0000 1.3198 1.2593 1.2119 2.4585 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1621 -0.2516 6.0946 -3.4413 0.0152 -0.4999 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2826 0.1778 0.4150 0.2122 6.2343 0.3236 0.0210 0.2621 :VZZ001: EFG INSIDE SPHERE 1 = 0.185106 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9774 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2161 0.0751 -0.2029 9.9193 -1.2919 0.0002 -2.0324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3653 0.1372 1.0578 0.2161 0.0581 0.3036 0.0090 0.3217 :VZZ002: EFG INSIDE SPHERE 2 = -2.193450 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878073 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1073 0.0146 2.1461 4.2304 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1345 -4.7896 6.0412 -2.6357 0.0087 -0.2618 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1887 0.3353 0.2213 0.0986 0.2554 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.120334 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.345039961 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4661662641 = 26.2049622313 sum_i Sigma_oo(i)*n(i)/2= 82.1140802221 *n/2= 82.0961241014 :EORB -0.68059130857 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399284701 Ry :2S 001: 2S -59.325959468 Ry :2PP001: 2P* -51.027955694 Ry :2P 001: 2P -50.110550674 Ry :3S 001: 3S -5.991503936 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 80.306 0.000 0.000 -80.306 :1S 002: 1S -804.518673389 Ry :2S 002: 2S -99.917509124 Ry :2PP002: 2P* -88.775815968 Ry :2P 002: 2P -86.433283992 Ry :3S 002: 3S -11.515380146 Ry :3PP002: 3P* -7.842911506 Ry :3P 002: 3P -7.528662906 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.099 0.000 0.000 44.099 :1S 003: 1S -91.801975543 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.073296 0.000000 14883.196018 14889.269314 :RTO002: 2 27.393434 0.000000 31233.450817 31260.844252 :RTO003: 3 71.071049 0.000000 1081.934023 1153.005073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5245713 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780726 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5307832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2325085 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234388 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005561 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008568 :DIS : CHARGE DISTANCE ( 0.0016741 for atom 1 spin 1) 0.0010290 :BIG check (qbig,qrms,qtot) 0.558D-03 0.801D-03 0.103D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42066 DISTAN 0.0004079 :CHARG: CLM CHARGE TOTAL 3.35137 DISTAN 0.0008177 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.9417 Expected 0.1456 Next 0.1387 All 0.9376 :INFO : Bounds 0.477D-01 0.200D+00 0.721D+00 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 5.138 RED 0.942 PRED 0.146 NEXT 0.139 :INFO : DMIXM and Projections 0.477D-01 0.139D+00 :DIRP : |BROYD|= 0.661D-03 |PRATT|= 0.427D-03 ANGLE= 86.8 DEGREES :DIRB : |BROYD|= 0.193D-02 |PRATT|= 0.197D-02 ANGLE= 79.8 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5307834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2324880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234752 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786451 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.581 0.000 0.000 14.581 partial forces :FOR003: 3.ATOM 87.162 0.000 0.000 -87.162 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.581 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.162 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.581000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.162000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42182E+00 :EFG001: EFG = 0.21937 *10**21 V / m**2 V20 TOT/SRF= 0.18998 0.02182 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10968 0.00000 0.00000 -0.10968 0.00000 0.00000 0.00000 -0.10968 0.00000 0.00000 -0.10968 0.00000 0.00000 0.00000 0.21937 0.00000 0.00000 0.21937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24300E+00 :EFG002: EFG = -2.17542 *10**21 V / m**2 V20 TOT/SRF= -1.88397 -0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08771 0.00000 0.00000 1.08771 0.00000 0.00000 0.00000 1.08771 0.00000 0.00000 1.08771 0.00000 0.00000 0.00000 -2.17542 0.00000 0.00000 -2.17542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43337E+00 :EFG003: EFG = -1.11851 *10**21 V / m**2 V20 TOT/SRF= -0.96866 -0.02343 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55926 0.00000 0.00000 0.55926 0.00000 0.00000 0.00000 0.55926 0.00000 0.00000 0.55926 0.00000 0.00000 0.00000 -1.11851 0.00000 0.00000 -1.11851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 94.190 0.000 0.000 94.190 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.095 0.000 0.000 -131.095 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229361E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229361E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874578E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874578E-02 :DEN : DENSITY INTEGRALS = -6085.354920 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52248 -0.46082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02690 0.52248 -0.54938 v5,v5c,v5x -1.21546 -0.46082 -0.75464 :VZERY:v0,v0c,v0x -0.70628 0.00000 -0.70628 v5,v5c,v5x -0.70628 0.00000 -0.70628 :VZERX:v0,v0c,v0x 0.00121 0.69840 -0.69720 v5,v5c,v5x 0.00121 0.69840 -0.69720 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0986541 -5.0986195 -3.5020779 -3.5020779 -3.4959850 :EIG00006: -3.4959850 -3.4944629 -3.4931287 -2.6564028 -2.6564028 :EIG00011: -2.6561837 -2.6561837 -2.6539175 -2.6536242 -1.2932712 :EIG00016: -1.2930866 -1.2925897 -1.2923175 -1.2920901 -1.2920901 :EIG00021: -1.2917453 -1.2917453 -1.2911805 -1.2911241 -0.3413144 :EIG00026: -0.1913587 0.0508747 0.1592949 0.2183581 0.2183581 :EIG00031: 0.2348226 0.3173212 0.3256328 0.3256328 0.3331615 :EIG00036: 0.3917385 0.4064526 0.4064526 0.4338052 0.5389010 :EIG00041: 0.6562721 0.6793720 0.6793720 0.7229618 0.7350275 :EIG00046: 0.8016880 0.8206809 0.8206809 0.9996172 1.0035664 :EIG00051: 1.0961754 1.1739097 1.1739097 1.2268455 1.2311058 :EIG00056: 1.3163770 1.3192331 1.3192331 1.5212877 1.5212877 :EIG00061: 1.5234340 1.5234340 1.5713857 1.6138796 1.6515130 :EIG00066: 1.6515130 1.6726004 1.7210097 1.7271429 1.8540680 :EIG00071: 1.9639994 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181182 0.242945 2.00000000 :BAN00031: 31 0.221461 0.267329 2.00000000 :BAN00032: 32 0.234983 0.332802 2.00000000 :BAN00033: 33 0.264549 0.332802 2.00000000 :BAN00034: 34 0.272270 0.346423 2.00000000 :BAN00035: 35 0.286257 0.375445 2.00000000 :BAN00036: 36 0.298473 0.391743 1.93058382 :BAN00037: 37 0.336902 0.422236 1.89771968 :BAN00038: 38 0.337341 0.428992 1.87179073 :BAN00039: 39 0.367579 0.523712 0.19603898 :BAN00040: 40 0.368151 0.554489 0.10386679 :BAN00041: 41 0.438490 0.662221 0.00000000 :BAN00042: 42 0.438538 0.679406 0.00000000 :BAN00043: 43 0.601057 0.820761 0.00000000 :BAN00044: 44 0.605328 0.839601 0.00000000 :BAN00045: 45 0.631276 0.911548 0.00000000 Energy to separate low and high energystates: -0.00639 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88626 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235486 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4448 6.5096 6.2495 0.0254 2.1574 4.3523 0.0000 1.3199 1.2592 1.2119 2.4585 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1621 -0.2516 6.0946 -3.4413 0.0152 -0.4999 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2826 0.1778 0.4150 0.2122 6.2343 0.3236 0.0210 0.2621 :VZZ001: EFG INSIDE SPHERE 1 = 0.177332 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9774 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2161 0.0751 -0.2028 9.9193 -1.2919 0.0002 -2.0323 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3653 0.1372 1.0578 0.2162 0.0581 0.3036 0.0090 0.3217 :VZZ002: EFG INSIDE SPHERE 2 = -2.192752 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878078 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1073 0.0146 2.1461 4.2304 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7896 6.0412 -2.6357 0.0087 -0.2618 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1887 0.3353 0.2213 0.0986 0.2554 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.120305 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.344710042 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4661662641 = 26.2049622313 sum_i Sigma_oo(i)*n(i)/2= 82.1140802221 *n/2= 82.0961241014 :EORB -0.68059130857 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399322133 Ry :2S 001: 2S -59.325964554 Ry :2PP001: 2P* -51.027964325 Ry :2P 001: 2P -50.110559000 Ry :3S 001: 3S -5.991496283 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 79.864 0.000 0.000 -79.864 :1S 002: 1S -804.518606049 Ry :2S 002: 2S -99.917444471 Ry :2PP002: 2P* -88.775750649 Ry :2P 002: 2P -86.433218762 Ry :3S 002: 3S -11.515334237 Ry :3PP002: 3P* -7.842866189 Ry :3P 002: 3P -7.528618055 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.042 0.000 0.000 44.042 :1S 003: 1S -91.802105639 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.073321 0.000000 14883.195891 14889.269212 :RTO002: 2 27.393136 0.000000 31233.450094 31260.843230 :RTO003: 3 71.073086 0.000000 1081.934238 1153.007324 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5245903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348562 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229059 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5307834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2324880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234752 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786451 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005710 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007208 :DIS : CHARGE DISTANCE ( 0.0016509 for atom 1 spin 1) 0.0009809 :BIG check (qbig,qrms,qtot) 0.550D-03 0.771D-03 0.981D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42070 DISTAN 0.0004086 :CHARG: CLM CHARGE TOTAL 3.35137 DISTAN 0.0008073 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.501D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.9945 Expected 0.1387 Next 0.1406 All 0.9879 :INFO : Bounds 0.483D-01 0.200D+00 0.711D+00 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 5.012 RED 0.994 PRED 0.139 NEXT 0.141 :INFO : DMIXM and Projections 0.483D-01 0.141D+00 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.422D-03 ANGLE= 97.0 DEGREES :DIRB : |BROYD|= 0.956D-03 |PRATT|= 0.197D-02 ANGLE= 89.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5307879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2324834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234827 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786400 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426806 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.326 0.000 0.000 14.326 partial forces :FOR003: 3.ATOM 87.053 0.000 0.000 -87.053 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.326 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.053 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.326000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.053000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42183E+00 :EFG001: EFG = 0.22029 *10**21 V / m**2 V20 TOT/SRF= 0.19078 0.02183 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11015 0.00000 0.00000 -0.11015 0.00000 0.00000 0.00000 -0.11015 0.00000 0.00000 -0.11015 0.00000 0.00000 0.00000 0.22029 0.00000 0.00000 0.22029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24300E+00 :EFG002: EFG = -2.17641 *10**21 V / m**2 V20 TOT/SRF= -1.88483 -0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08820 0.00000 0.00000 1.08820 0.00000 0.00000 0.00000 1.08820 0.00000 0.00000 1.08820 0.00000 0.00000 0.00000 -2.17641 0.00000 0.00000 -2.17641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43336E+00 :EFG003: EFG = -1.11849 *10**21 V / m**2 V20 TOT/SRF= -0.96864 -0.02343 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55924 0.00000 0.00000 0.55924 0.00000 0.00000 0.00000 0.55924 0.00000 0.00000 0.55924 0.00000 0.00000 0.00000 -1.11849 0.00000 0.00000 -1.11849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 94.442 0.000 0.000 94.442 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.189 0.000 0.000 -131.189 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123636E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123636E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229476E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229476E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874505E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874505E-02 :DEN : DENSITY INTEGRALS = -6085.352624 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52247 -0.46081 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02691 0.52247 -0.54938 v5,v5c,v5x -1.21545 -0.46081 -0.75464 :VZERY:v0,v0c,v0x -0.70628 0.00000 -0.70628 v5,v5c,v5x -0.70628 0.00000 -0.70628 :VZERX:v0,v0c,v0x 0.00121 0.69840 -0.69719 v5,v5c,v5x 0.00121 0.69840 -0.69719 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0986689 -5.0986343 -3.5020796 -3.5020796 -3.4959868 :EIG00006: -3.4959868 -3.4944685 -3.4931344 -2.6564191 -2.6564191 :EIG00011: -2.6562001 -2.6562001 -2.6539336 -2.6536403 -1.2932816 :EIG00016: -1.2930971 -1.2926002 -1.2923280 -1.2921001 -1.2921001 :EIG00021: -1.2917553 -1.2917553 -1.2911902 -1.2911338 -0.3413100 :EIG00026: -0.1913565 0.0508761 0.1593024 0.2183607 0.2183607 :EIG00031: 0.2348276 0.3173197 0.3256346 0.3256346 0.3331613 :EIG00036: 0.3917410 0.4064548 0.4064548 0.4338063 0.5388983 :EIG00041: 0.6562744 0.6793699 0.6793699 0.7229592 0.7350296 :EIG00046: 0.8016891 0.8206807 0.8206807 0.9996171 1.0035661 :EIG00051: 1.0961764 1.1739148 1.1739148 1.2268426 1.2311037 :EIG00056: 1.3163788 1.3192332 1.3192332 1.5212909 1.5212909 :EIG00061: 1.5234323 1.5234323 1.5713850 1.6138868 1.6515125 :EIG00066: 1.6515125 1.6726010 1.7210105 1.7271482 1.8540663 :EIG00071: 1.9639992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181189 0.242947 2.00000000 :BAN00031: 31 0.221463 0.267331 2.00000000 :BAN00032: 32 0.234988 0.332804 2.00000000 :BAN00033: 33 0.264553 0.332804 2.00000000 :BAN00034: 34 0.272272 0.346423 2.00000000 :BAN00035: 35 0.286259 0.375447 2.00000000 :BAN00036: 36 0.298470 0.391745 1.93058026 :BAN00037: 37 0.336905 0.422239 1.89771203 :BAN00038: 38 0.337344 0.428997 1.87177964 :BAN00039: 39 0.367579 0.523711 0.19605949 :BAN00040: 40 0.368151 0.554489 0.10386859 :BAN00041: 41 0.438487 0.662223 0.00000000 :BAN00042: 42 0.438535 0.679404 0.00000000 :BAN00043: 43 0.601056 0.820759 0.00000000 :BAN00044: 44 0.605325 0.839601 0.00000000 :BAN00045: 45 0.631275 0.911549 0.00000000 Energy to separate low and high energystates: -0.00639 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88626 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4448 6.5096 6.2495 0.0254 2.1574 4.3523 0.0000 1.3199 1.2592 1.2119 2.4586 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1621 -0.2516 6.0946 -3.4413 0.0152 -0.4999 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2826 0.1778 0.4150 0.2122 6.2343 0.3236 0.0210 0.2621 :VZZ001: EFG INSIDE SPHERE 1 = 0.175961 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9774 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2161 0.0751 -0.2028 9.9193 -1.2919 0.0002 -2.0323 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3653 0.1372 1.0578 0.2162 0.0581 0.3036 0.0090 0.3217 :VZZ002: EFG INSIDE SPHERE 2 = -2.192603 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1073 0.0146 2.1461 4.2304 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7896 6.0412 -2.6357 0.0087 -0.2617 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1887 0.3353 0.2213 0.0986 0.2554 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.120298 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.345134964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4661662641 = 26.2049622313 sum_i Sigma_oo(i)*n(i)/2= 82.1140802221 *n/2= 82.0961241014 :EORB -0.68059130857 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399382888 Ry :2S 001: 2S -59.326001283 Ry :2PP001: 2P* -51.028004231 Ry :2P 001: 2P -50.110598622 Ry :3S 001: 3S -5.991500350 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 80.006 0.000 0.000 -80.006 :1S 002: 1S -804.518643335 Ry :2S 002: 2S -99.917475061 Ry :2PP002: 2P* -88.775782556 Ry :2P 002: 2P -86.433250504 Ry :3S 002: 3S -11.515345952 Ry :3PP002: 3P* -7.842877662 Ry :3P 002: 3P -7.528629198 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.051 0.000 0.000 44.051 :1S 003: 1S -91.802143783 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.073204 0.000000 14883.196349 14889.269553 :RTO002: 2 27.393181 0.000000 31233.450572 31260.843753 :RTO003: 3 71.073770 0.000000 1081.934273 1153.008043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5245869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348480 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229093 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5307879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2324834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234827 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786400 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005891 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006722 :DIS : CHARGE DISTANCE ( 0.0016442 for atom 1 spin 1) 0.0009685 :BIG check (qbig,qrms,qtot) 0.548D-03 0.764D-03 0.968D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42072 DISTAN 0.0004095 :CHARG: CLM CHARGE TOTAL 3.35137 DISTAN 0.0008085 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 1.0019 Expected 0.1406 Next 0.1331 All 1.0015 :INFO : Bounds 0.482D-01 0.200D+00 0.751D+00 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 4.895 RED 1.002 PRED 0.141 NEXT 0.133 :INFO : DMIXM and Projections 0.482D-01 0.133D+00 :DIRP : |BROYD|= 0.270D-03 |PRATT|= 0.412D-03 ANGLE= 98.6 DEGREES :DIRB : |BROYD|= 0.918D-03 |PRATT|= 0.197D-02 ANGLE= 116.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5307847 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2324859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234847 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786371 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426805 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.436 0.000 0.000 14.436 partial forces :FOR003: 3.ATOM 87.138 0.000 0.000 -87.138 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.436 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.138 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.436000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.138000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42182E+00 :EFG001: EFG = 0.21779 *10**21 V / m**2 V20 TOT/SRF= 0.18861 0.02184 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10889 0.00000 0.00000 -0.10889 0.00000 0.00000 0.00000 -0.10889 0.00000 0.00000 -0.10889 0.00000 0.00000 0.00000 0.21779 0.00000 0.00000 0.21779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24300E+00 :EFG002: EFG = -2.17730 *10**21 V / m**2 V20 TOT/SRF= -1.88560 -0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08865 0.00000 0.00000 1.08865 0.00000 0.00000 0.00000 1.08865 0.00000 0.00000 1.08865 0.00000 0.00000 0.00000 -2.17730 0.00000 0.00000 -2.17730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43336E+00 :EFG003: EFG = -1.11836 *10**21 V / m**2 V20 TOT/SRF= -0.96853 -0.02344 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55918 0.00000 0.00000 0.55918 0.00000 0.00000 0.00000 0.55918 0.00000 0.00000 0.55918 0.00000 0.00000 0.00000 -1.11836 0.00000 0.00000 -1.11836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 93.936 0.000 0.000 93.936 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.087 0.000 0.000 -131.087 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123413E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123413E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229613E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229613E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874534E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874534E-02 :DEN : DENSITY INTEGRALS = -6085.354869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52248 -0.46082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02689 0.52248 -0.54938 v5,v5c,v5x -1.21546 -0.46082 -0.75464 :VZERY:v0,v0c,v0x -0.70628 0.00000 -0.70628 v5,v5c,v5x -0.70628 0.00000 -0.70628 :VZERX:v0,v0c,v0x 0.00121 0.69840 -0.69719 v5,v5c,v5x 0.00121 0.69840 -0.69719 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0986533 -5.0986187 -3.5020799 -3.5020799 -3.4959871 :EIG00006: -3.4959871 -3.4944673 -3.4931331 -2.6564020 -2.6564020 :EIG00011: -2.6561829 -2.6561829 -2.6539164 -2.6536231 -1.2932675 :EIG00016: -1.2930829 -1.2925861 -1.2923138 -1.2920849 -1.2920849 :EIG00021: -1.2917401 -1.2917401 -1.2911747 -1.2911183 -0.3413129 :EIG00026: -0.1913577 0.0508773 0.1592968 0.2183569 0.2183569 :EIG00031: 0.2348230 0.3173187 0.3256319 0.3256319 0.3331579 :EIG00036: 0.3917379 0.4064522 0.4064522 0.4338041 0.5389040 :EIG00041: 0.6562736 0.6793710 0.6793710 0.7229597 0.7350274 :EIG00046: 0.8016852 0.8206828 0.8206828 0.9996172 1.0035671 :EIG00051: 1.0961754 1.1739100 1.1739100 1.2268448 1.2311084 :EIG00056: 1.3163763 1.3192333 1.3192333 1.5212880 1.5212880 :EIG00061: 1.5234362 1.5234362 1.5713870 1.6138810 1.6515129 :EIG00066: 1.6515129 1.6725990 1.7210101 1.7271432 1.8540691 :EIG00071: 1.9639983 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181183 0.242945 2.00000000 :BAN00031: 31 0.221460 0.267328 2.00000000 :BAN00032: 32 0.234983 0.332801 2.00000000 :BAN00033: 33 0.264550 0.332801 2.00000000 :BAN00034: 34 0.272269 0.346421 2.00000000 :BAN00035: 35 0.286255 0.375444 2.00000000 :BAN00036: 36 0.298474 0.391742 1.93058314 :BAN00037: 37 0.336901 0.422236 1.89771870 :BAN00038: 38 0.337340 0.428992 1.87178852 :BAN00039: 39 0.367577 0.523712 0.19604599 :BAN00040: 40 0.368149 0.554491 0.10386365 :BAN00041: 41 0.438487 0.662223 0.00000000 :BAN00042: 42 0.438536 0.679405 0.00000000 :BAN00043: 43 0.601056 0.820761 0.00000000 :BAN00044: 44 0.605327 0.839601 0.00000000 :BAN00045: 45 0.631276 0.911549 0.00000000 Energy to separate low and high energystates: -0.00639 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88626 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235503 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4448 6.5096 6.2496 0.0254 2.1574 4.3523 0.0000 1.3199 1.2592 1.2119 2.4586 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1621 -0.2516 6.0946 -3.4413 0.0152 -0.4999 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2826 0.1778 0.4150 0.2122 6.2343 0.3236 0.0210 0.2621 :VZZ001: EFG INSIDE SPHERE 1 = 0.176510 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124099 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9774 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2161 0.0751 -0.2028 9.9193 -1.2919 0.0002 -2.0323 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3653 0.1372 1.0578 0.2162 0.0581 0.3036 0.0090 0.3217 :VZZ002: EFG INSIDE SPHERE 2 = -2.192346 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878078 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1073 0.0146 2.1461 4.2304 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7896 6.0412 -2.6357 0.0087 -0.2618 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1887 0.3353 0.2213 0.0986 0.2554 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.120302 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.344638404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4661662641 = 26.2049622313 sum_i Sigma_oo(i)*n(i)/2= 82.1140802221 *n/2= 82.0961241014 :EORB -0.68059130857 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399338877 Ry :2S 001: 2S -59.325976606 Ry :2PP001: 2P* -51.027977011 Ry :2P 001: 2P -50.110571628 Ry :3S 001: 3S -5.991499460 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 79.694 0.000 0.000 -79.694 :1S 002: 1S -804.518604756 Ry :2S 002: 2S -99.917441377 Ry :2PP002: 2P* -88.775747852 Ry :2P 002: 2P -86.433215928 Ry :3S 002: 3S -11.515329270 Ry :3PP002: 3P* -7.842861260 Ry :3P 002: 3P -7.528613120 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.035 0.000 0.000 44.035 :1S 003: 1S -91.802099964 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.073296 0.000000 14883.196332 14889.269628 :RTO002: 2 27.393066 0.000000 31233.450147 31260.843213 :RTO003: 3 71.073037 0.000000 1081.934224 1153.007261 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5245733 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228970 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5307847 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2324859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234847 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786371 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005854 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007130 :DIS : CHARGE DISTANCE ( 0.0016627 for atom 1 spin 1) 0.0009870 :BIG check (qbig,qrms,qtot) 0.554D-03 0.776D-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 5.42068 DISTAN 0.0004119 :CHARG: CLM CHARGE TOTAL 3.35137 DISTAN 0.0008176 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 1.0085 Expected 0.1331 Next 0.1058 All 1.0110 :INFO : Bounds 0.477D-01 0.200D+00 0.946D+00 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 4.791 RED 1.009 PRED 0.133 NEXT 0.106 :INFO : DMIXM and Projections 0.477D-01 0.106D+00 :DIRP : |BROYD|= 0.220D-02 |PRATT|= 0.401D-03 ANGLE= 109.0 DEGREES :DIRB : |BROYD|= 0.539D-02 |PRATT|= 0.196D-02 ANGLE= 141.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5308042 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2324645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235636 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426810 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.242 0.000 0.000 14.242 partial forces :FOR003: 3.ATOM 87.052 0.000 0.000 -87.052 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.242 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.052 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.242000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.052000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42182E+00 :EFG001: EFG = 0.20199 *10**21 V / m**2 V20 TOT/SRF= 0.17493 0.02198 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10099 0.00000 0.00000 -0.10099 0.00000 0.00000 0.00000 -0.10099 0.00000 0.00000 -0.10099 0.00000 0.00000 0.00000 0.20199 0.00000 0.00000 0.20199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24301E+00 :EFG002: EFG = -2.19389 *10**21 V / m**2 V20 TOT/SRF= -1.89997 -0.01048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09695 0.00000 0.00000 1.09695 0.00000 0.00000 0.00000 1.09695 0.00000 0.00000 1.09695 0.00000 0.00000 0.00000 -2.19389 0.00000 0.00000 -2.19389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43335E+00 :EFG003: EFG = -1.11696 *10**21 V / m**2 V20 TOT/SRF= -0.96731 -0.02350 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55848 0.00000 0.00000 0.55848 0.00000 0.00000 0.00000 0.55848 0.00000 0.00000 0.55848 0.00000 0.00000 0.00000 -1.11696 0.00000 0.00000 -1.11696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 91.163 0.000 0.000 91.163 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 130.869 0.000 0.000 -130.869 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122275E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122275E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231808E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231808E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874119E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874119E-02 :DEN : DENSITY INTEGRALS = -6085.356646 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52251 -0.46082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02687 0.52251 -0.54938 v5,v5c,v5x -1.21546 -0.46082 -0.75464 :VZERY:v0,v0c,v0x -0.70628 0.00000 -0.70628 v5,v5c,v5x -0.70628 0.00000 -0.70628 :VZERX:v0,v0c,v0x 0.00122 0.69838 -0.69717 v5,v5c,v5x 0.00122 0.69838 -0.69717 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0986314 -5.0985968 -3.5021048 -3.5021048 -3.4960122 :EIG00006: -3.4960122 -3.4945096 -3.4931755 -2.6563783 -2.6563783 :EIG00011: -2.6561592 -2.6561592 -2.6538901 -2.6535968 -1.2932207 :EIG00016: -1.2930361 -1.2925394 -1.2922671 -1.2920242 -1.2920242 :EIG00021: -1.2916794 -1.2916794 -1.2911095 -1.2910531 -0.3413063 :EIG00026: -0.1913524 0.0508990 0.1592991 0.2183375 0.2183375 :EIG00031: 0.2348137 0.3172922 0.3256165 0.3256165 0.3331185 :EIG00036: 0.3917213 0.4064425 0.4064425 0.4337857 0.5389367 :EIG00041: 0.6562839 0.6793630 0.6793630 0.7229426 0.7350201 :EIG00046: 0.8016578 0.8207013 0.8207013 0.9996164 1.0035741 :EIG00051: 1.0961734 1.1739052 1.1739052 1.2268431 1.2311358 :EIG00056: 1.3163681 1.3192346 1.3192346 1.5212858 1.5212858 :EIG00061: 1.5234590 1.5234590 1.5714005 1.6138826 1.6515119 :EIG00066: 1.6515119 1.6725848 1.7210115 1.7271379 1.8540817 :EIG00071: 1.9639886 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181182 0.242938 2.00000000 :BAN00031: 31 0.221445 0.267309 2.00000000 :BAN00032: 32 0.234976 0.332782 2.00000000 :BAN00033: 33 0.264547 0.332782 2.00000000 :BAN00034: 34 0.272255 0.346391 2.00000000 :BAN00035: 35 0.286234 0.375430 2.00000000 :BAN00036: 36 0.298488 0.391726 1.93058358 :BAN00037: 37 0.336880 0.422228 1.89772633 :BAN00038: 38 0.337322 0.428985 1.87179009 :BAN00039: 39 0.367550 0.523710 0.19607550 :BAN00040: 40 0.368122 0.554516 0.10382450 :BAN00041: 41 0.438465 0.662233 0.00000000 :BAN00042: 42 0.438514 0.679397 0.00000000 :BAN00043: 43 0.601047 0.820765 0.00000000 :BAN00044: 44 0.605317 0.839600 0.00000000 :BAN00045: 45 0.631279 0.911557 0.00000000 Energy to separate low and high energystates: -0.00639 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88624 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235734 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4448 6.5096 6.2498 0.0254 2.1574 4.3523 0.0000 1.3200 1.2592 1.2119 2.4588 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1622 -0.2515 6.0946 -3.4413 0.0152 -0.4999 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2826 0.1778 0.4150 0.2122 6.2346 0.3235 0.0210 0.2621 :VZZ001: EFG INSIDE SPHERE 1 = 0.170338 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123999 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1328 9.9774 0.0093 0.3880 0.7448 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2161 0.0751 -0.2028 9.9193 -1.2918 0.0002 -2.0320 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3654 0.1372 1.0577 0.2161 0.0581 0.3036 0.0090 0.3216 :VZZ002: EFG INSIDE SPHERE 2 = -2.188814 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878057 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1073 0.0146 2.1461 4.2304 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7896 6.0412 -2.6357 0.0087 -0.2618 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1887 0.3353 0.2213 0.0986 0.2554 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.120249 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.343731601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4661662641 = 26.2049622313 sum_i Sigma_oo(i)*n(i)/2= 82.1140802221 *n/2= 82.0961241014 :EORB -0.68059130857 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399429076 Ry :2S 001: 2S -59.326051811 Ry :2PP001: 2P* -51.028054282 Ry :2P 001: 2P -50.110648710 Ry :3S 001: 3S -5.991532070 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 77.874 0.000 0.000 -77.874 :1S 002: 1S -804.518549252 Ry :2S 002: 2S -99.917376691 Ry :2PP002: 2P* -88.775684423 Ry :2P 002: 2P -86.433152347 Ry :3S 002: 3S -11.515269229 Ry :3PP002: 3P* -7.842801869 Ry :3P 002: 3P -7.528554037 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.948 0.000 0.000 43.948 :1S 003: 1S -91.802015300 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.073228 0.000000 14883.199907 14889.273135 :RTO002: 2 27.392326 0.000000 31233.450084 31260.842409 :RTO003: 3 71.071888 0.000000 1081.934093 1153.005980 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243546 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351043 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1227968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780568 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5308042 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2324645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235636 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018524 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007147 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007307 :DIS : CHARGE DISTANCE ( 0.0018524 for atom 1 spin 1) 0.0010993 :BIG check (qbig,qrms,qtot) 0.617D-03 0.864D-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 5.42049 DISTAN 0.0004603 :CHARG: CLM CHARGE TOTAL 3.35136 DISTAN 0.0009223 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 1.1229 Expected 0.1058 Next 0.0963 All 1.1277 :INFO : Bounds 0.423D-01 0.200D+00 0.104D+01 0.423D-01 :DIRM : MEMORY 8/8 RESCALE 4.701 RED 1.123 PRED 0.106 NEXT 0.096 :INFO : DMIXM and Projections 0.423D-01 0.963D-01 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.390D-03 ANGLE= 81.4 DEGREES :DIRB : |BROYD|= 0.468D-03 |PRATT|= 0.196D-02 ANGLE= 91.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5308051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2324663 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235552 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426866 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 13.289 0.000 0.000 13.289 partial forces :FOR003: 3.ATOM 86.921 0.000 0.000 -86.921 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 13.289 partial forces :FCA003: 3.ATOM 0.000 0.000 -86.921 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 13.289000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -86.921000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42182E+00 :EFG001: EFG = 0.20218 *10**21 V / m**2 V20 TOT/SRF= 0.17509 0.02196 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10109 0.00000 0.00000 -0.10109 0.00000 0.00000 0.00000 -0.10109 0.00000 0.00000 -0.10109 0.00000 0.00000 0.00000 0.20218 0.00000 0.00000 0.20218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24301E+00 :EFG002: EFG = -2.19251 *10**21 V / m**2 V20 TOT/SRF= -1.89877 -0.01046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09626 0.00000 0.00000 1.09626 0.00000 0.00000 0.00000 1.09626 0.00000 0.00000 1.09626 0.00000 0.00000 0.00000 -2.19251 0.00000 0.00000 -2.19251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43336E+00 :EFG003: EFG = -1.11698 *10**21 V / m**2 V20 TOT/SRF= -0.96733 -0.02349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55849 0.00000 0.00000 0.55849 0.00000 0.00000 0.00000 0.55849 0.00000 0.00000 0.55849 0.00000 0.00000 0.00000 -1.11698 0.00000 0.00000 -1.11698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 91.290 0.000 0.000 91.290 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 130.866 0.000 0.000 -130.866 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122274E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122274E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231735E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231735E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874093E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1874093E-02 :DEN : DENSITY INTEGRALS = -6085.356820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52252 -0.46083 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02686 0.52252 -0.54938 v5,v5c,v5x -1.21547 -0.46083 -0.75464 :VZERY:v0,v0c,v0x -0.70628 0.00000 -0.70628 v5,v5c,v5x -0.70628 0.00000 -0.70628 :VZERX:v0,v0c,v0x 0.00122 0.69838 -0.69717 v5,v5c,v5x 0.00122 0.69838 -0.69717 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0986309 -5.0985963 -3.5021026 -3.5021026 -3.4960100 :EIG00006: -3.4960100 -3.4945055 -3.4931713 -2.6563775 -2.6563775 :EIG00011: -2.6561584 -2.6561584 -2.6538898 -2.6535965 -1.2932252 :EIG00016: -1.2930406 -1.2925438 -1.2922716 -1.2920300 -1.2920300 :EIG00021: -1.2916852 -1.2916852 -1.2911157 -1.2910593 -0.3413088 :EIG00026: -0.1913541 0.0508964 0.1592957 0.2183375 0.2183375 :EIG00031: 0.2348124 0.3172937 0.3256166 0.3256166 0.3331204 :EIG00036: 0.3917211 0.4064421 0.4064421 0.4337865 0.5389347 :EIG00041: 0.6562817 0.6793640 0.6793640 0.7229443 0.7350193 :EIG00046: 0.8016589 0.8206997 0.8206997 0.9996159 1.0035732 :EIG00051: 1.0961728 1.1739033 1.1739033 1.2268442 1.2311338 :EIG00056: 1.3163679 1.3192340 1.3192340 1.5212848 1.5212848 :EIG00061: 1.5234575 1.5234575 1.5713989 1.6138792 1.6515119 :EIG00066: 1.6515119 1.6725852 1.7210111 1.7271358 1.8540807 :EIG00071: 1.9639890 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181180 0.242937 2.00000000 :BAN00031: 31 0.221445 0.267309 2.00000000 :BAN00032: 32 0.234975 0.332782 2.00000000 :BAN00033: 33 0.264545 0.332782 2.00000000 :BAN00034: 34 0.272254 0.346392 2.00000000 :BAN00035: 35 0.286234 0.375429 2.00000000 :BAN00036: 36 0.298487 0.391725 1.93058522 :BAN00037: 37 0.336880 0.422227 1.89772880 :BAN00038: 38 0.337321 0.428983 1.87179383 :BAN00039: 39 0.367552 0.523710 0.19606548 :BAN00040: 40 0.368124 0.554513 0.10382668 :BAN00041: 41 0.438467 0.662231 0.00000000 :BAN00042: 42 0.438516 0.679399 0.00000000 :BAN00043: 43 0.601048 0.820765 0.00000000 :BAN00044: 44 0.605318 0.839599 0.00000000 :BAN00045: 45 0.631279 0.911556 0.00000000 Energy to separate low and high energystates: -0.00639 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88624 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235721 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4448 6.5096 6.2498 0.0254 2.1574 4.3523 0.0000 1.3200 1.2592 1.2119 2.4587 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1622 -0.2516 6.0946 -3.4413 0.0152 -0.4999 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2826 0.1778 0.4150 0.2122 6.2346 0.3235 0.0210 0.2621 :VZZ001: EFG INSIDE SPHERE 1 = 0.171139 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124007 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1328 9.9774 0.0093 0.3880 0.7448 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2161 0.0751 -0.2028 9.9193 -1.2918 0.0002 -2.0320 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3654 0.1372 1.0577 0.2161 0.0581 0.3036 0.0090 0.3216 :VZZ002: EFG INSIDE SPHERE 2 = -2.189177 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878055 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1073 0.0146 2.1461 4.2304 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7896 6.0412 -2.6357 0.0087 -0.2618 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1887 0.3353 0.2213 0.0986 0.2554 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.120251 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.343816612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4661662641 = 26.2049622313 sum_i Sigma_oo(i)*n(i)/2= 82.1140802221 *n/2= 82.0961241014 :EORB -0.68059130857 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399400216 Ry :2S 001: 2S -59.326033040 Ry :2PP001: 2P* -51.028034173 Ry :2P 001: 2P -50.110628720 Ry :3S 001: 3S -5.991528711 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 77.956 0.000 0.000 -77.956 :1S 002: 1S -804.518552754 Ry :2S 002: 2S -99.917381414 Ry :2PP002: 2P* -88.775688947 Ry :2P 002: 2P -86.433156895 Ry :3S 002: 3S -11.515274835 Ry :3PP002: 3P* -7.842807427 Ry :3P 002: 3P -7.528559574 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.952 0.000 0.000 43.952 :1S 003: 1S -91.802016790 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.073279 0.000000 14883.199606 14889.272884 :RTO002: 2 27.392383 0.000000 31233.450093 31260.842476 :RTO003: 3 71.071870 0.000000 1081.934117 1153.005986 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243671 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350918 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780555 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5308051 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2324663 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235552 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007028 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007493 :DIS : CHARGE DISTANCE ( 0.0018370 for atom 1 spin 1) 0.0010964 :BIG check (qbig,qrms,qtot) 0.612D-03 0.859D-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 5.42050 DISTAN 0.0004596 :CHARG: CLM CHARGE TOTAL 3.35136 DISTAN 0.0009209 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 0.9984 Expected 0.0963 Next 0.0854 All 0.9984 :INFO : Bounds 0.424D-01 0.200D+00 0.117D+01 0.424D-01 :DIRM : MEMORY 8/8 RESCALE 4.615 RED 0.998 PRED 0.096 NEXT 0.085 :INFO : DMIXM and Projections 0.424D-01 0.854D-01 :DIRP : |BROYD|= 0.135D-02 |PRATT|= 0.383D-03 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.530D-02 |PRATT|= 0.196D-02 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5307233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2325096 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235302 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785986 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426863 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 13.334 0.000 0.000 13.334 partial forces :FOR003: 3.ATOM 86.914 0.000 0.000 -86.914 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 13.334 partial forces :FCA003: 3.ATOM 0.000 0.000 -86.914 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 13.334000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -86.914000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42185E+00 :EFG001: EFG = 0.21480 *10**21 V / m**2 V20 TOT/SRF= 0.18602 0.02195 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10740 0.00000 0.00000 -0.10740 0.00000 0.00000 0.00000 -0.10740 0.00000 0.00000 -0.10740 0.00000 0.00000 0.00000 0.21480 0.00000 0.00000 0.21480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24301E+00 :EFG002: EFG = -2.18470 *10**21 V / m**2 V20 TOT/SRF= -1.89201 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09235 0.00000 0.00000 1.09235 0.00000 0.00000 0.00000 1.09235 0.00000 0.00000 1.09235 0.00000 0.00000 0.00000 -2.18470 0.00000 0.00000 -2.18470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43334E+00 :EFG003: EFG = -1.11819 *10**21 V / m**2 V20 TOT/SRF= -0.96838 -0.02351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55910 0.00000 0.00000 0.55910 0.00000 0.00000 0.00000 0.55910 0.00000 0.00000 0.55910 0.00000 0.00000 0.00000 -1.11819 0.00000 0.00000 -1.11819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 92.596 0.000 0.000 92.596 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 130.987 0.000 0.000 -130.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230399E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230399E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1875197E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1875197E-02 :DEN : DENSITY INTEGRALS = -6085.359782 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52247 -0.46075 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02690 0.52247 -0.54938 v5,v5c,v5x -1.21541 -0.46075 -0.75466 :VZERY:v0,v0c,v0x -0.70628 0.00000 -0.70628 v5,v5c,v5x -0.70628 0.00000 -0.70628 :VZERX:v0,v0c,v0x 0.00120 0.69839 -0.69718 v5,v5c,v5x 0.00120 0.69839 -0.69718 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5025 E(BOTTOM)= -3.530 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0986186 -5.0985840 -3.5020708 -3.5020708 -3.4959781 :EIG00006: -3.4959781 -3.4944686 -3.4931345 -2.6563653 -2.6563653 :EIG00011: -2.6561462 -2.6561462 -2.6538757 -2.6535824 -1.2932110 :EIG00016: -1.2930264 -1.2925296 -1.2922573 -1.2920195 -1.2920195 :EIG00021: -1.2916747 -1.2916747 -1.2911062 -1.2910498 -0.3413004 :EIG00026: -0.1913487 0.0508968 0.1593229 0.2183643 0.2183643 :EIG00031: 0.2348427 0.3173220 0.3256395 0.3256395 0.3331576 :EIG00036: 0.3917567 0.4064584 0.4064584 0.4338165 0.5389216 :EIG00041: 0.6562862 0.6793699 0.6793699 0.7229518 0.7350381 :EIG00046: 0.8016707 0.8206940 0.8206940 0.9996221 1.0035755 :EIG00051: 1.0961785 1.1739155 1.1739155 1.2268361 1.2311259 :EIG00056: 1.3163704 1.3192375 1.3192375 1.5212888 1.5212888 :EIG00061: 1.5234484 1.5234484 1.5714000 1.6138974 1.6515135 :EIG00066: 1.6515135 1.6725919 1.7210159 1.7271510 1.8540796 :EIG00071: 1.9639942 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181200 0.242959 2.00000000 :BAN00031: 31 0.221464 0.267339 2.00000000 :BAN00032: 32 0.234995 0.332809 2.00000000 :BAN00033: 33 0.264567 0.332809 2.00000000 :BAN00034: 34 0.272281 0.346427 2.00000000 :BAN00035: 35 0.286267 0.375453 2.00000000 :BAN00036: 36 0.298489 0.391761 1.93057020 :BAN00037: 37 0.336917 0.422243 1.89769164 :BAN00038: 38 0.337358 0.429001 1.87175320 :BAN00039: 39 0.367584 0.523719 0.19611971 :BAN00040: 40 0.368156 0.554511 0.10386525 :BAN00041: 41 0.438491 0.662235 0.00000000 :BAN00042: 42 0.438540 0.679404 0.00000000 :BAN00043: 43 0.601056 0.820763 0.00000000 :BAN00044: 44 0.605324 0.839604 0.00000000 :BAN00045: 45 0.631282 0.911563 0.00000000 Energy to separate low and high energystates: -0.00638 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88627 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235454 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4448 6.5096 6.2495 0.0254 2.1574 4.3523 0.0000 1.3199 1.2591 1.2119 2.4586 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1621 -0.2515 6.0946 -3.4413 0.0152 -0.4999 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2826 0.1779 0.4150 0.2122 6.2343 0.3236 0.0210 0.2621 :VZZ001: EFG INSIDE SPHERE 1 = 0.172430 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124071 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9774 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2161 0.0751 -0.2028 9.9193 -1.2918 0.0002 -2.0322 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3653 0.1372 1.0578 0.2162 0.0581 0.3036 0.0090 0.3217 :VZZ002: EFG INSIDE SPHERE 2 = -2.189580 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1073 0.0146 2.1461 4.2304 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7895 6.0412 -2.6357 0.0087 -0.2617 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1887 0.3353 0.2213 0.0986 0.2554 0.0131 0.2585 :VZZ003: EFG INSIDE SPHERE 3 = -1.120377 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.342407844 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4661662641 = 26.2049622313 sum_i Sigma_oo(i)*n(i)/2= 82.1140802221 *n/2= 82.0961241014 :EORB -0.68059130857 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399408394 Ry :2S 001: 2S -59.326023449 Ry :2PP001: 2P* -51.028027088 Ry :2P 001: 2P -50.110621413 Ry :3S 001: 3S -5.991495633 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 78.881 0.000 0.000 -78.881 :1S 002: 1S -804.518492933 Ry :2S 002: 2S -99.917336279 Ry :2PP002: 2P* -88.775641128 Ry :2P 002: 2P -86.433109413 Ry :3S 002: 3S -11.515261114 Ry :3PP002: 3P* -7.842793985 Ry :3P 002: 3P -7.528546624 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.018 0.000 0.000 44.018 :1S 003: 1S -91.801968972 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.073096 0.000000 14883.197856 14889.270952 :RTO002: 2 27.392622 0.000000 31233.448996 31260.841618 :RTO003: 3 71.071398 0.000000 1081.933875 1153.005272 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5246582 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228689 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781125 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5307233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2325096 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235302 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785986 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006098 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006979 :DIS : CHARGE DISTANCE ( 0.0016184 for atom 1 spin 1) 0.0009754 :BIG check (qbig,qrms,qtot) 0.539D-03 0.761D-03 0.975D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42060 DISTAN 0.0004054 :CHARG: CLM CHARGE TOTAL 3.35137 DISTAN 0.0008117 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.8817 Expected 0.0854 Next 0.3002 All 0.8815 :INFO : Bounds 0.481D-01 0.200D+00 0.333D+00 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.801 RED 0.882 PRED 0.085 NEXT 0.300 :INFO : DMIXM and Projections 0.481D-01 0.300D+00 :DIRP : |BROYD|= 0.100D-01 |PRATT|= 0.399D-03 ANGLE= 46.0 DEGREES :DIRB : |BROYD|= 0.359D-01 |PRATT|= 0.196D-02 ANGLE= 27.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5302966 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2327574 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426797 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 13.715 0.000 0.000 13.715 partial forces :FOR003: 3.ATOM 86.969 0.000 0.000 -86.969 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 13.715 partial forces :FCA003: 3.ATOM 0.000 0.000 -86.969 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 13.715000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -86.969000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42203E+00 :EFG001: EFG = 0.30153 *10**21 V / m**2 V20 TOT/SRF= 0.26113 0.02169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15077 0.00000 0.00000 -0.15077 0.00000 0.00000 0.00000 -0.15077 0.00000 0.00000 -0.15077 0.00000 0.00000 0.00000 0.30153 0.00000 0.00000 0.30153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24299E+00 :EFG002: EFG = -2.12714 *10**21 V / m**2 V20 TOT/SRF= -1.84216 -0.00989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.06357 0.00000 0.00000 1.06357 0.00000 0.00000 0.00000 1.06357 0.00000 0.00000 1.06357 0.00000 0.00000 0.00000 -2.12714 0.00000 0.00000 -2.12714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43327E+00 :EFG003: EFG = -1.12679 *10**21 V / m**2 V20 TOT/SRF= -0.97583 -0.02353 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56340 0.00000 0.00000 0.56340 0.00000 0.00000 0.00000 0.56340 0.00000 0.00000 0.56340 0.00000 0.00000 0.00000 -1.12679 0.00000 0.00000 -1.12679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.715 0.000 0.000 102.715 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.843 0.000 0.000 -131.843 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130557E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130557E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219857E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219857E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881505E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881505E-02 :DEN : DENSITY INTEGRALS = -6085.372498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52221 -0.46035 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02715 0.52221 -0.54937 v5,v5c,v5x -1.21511 -0.46035 -0.75476 :VZERY:v0,v0c,v0x -0.70626 0.00000 -0.70626 v5,v5c,v5x -0.70626 0.00000 -0.70626 :VZERX:v0,v0c,v0x 0.00115 0.69840 -0.69726 v5,v5c,v5x 0.00115 0.69840 -0.69726 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5020 E(BOTTOM)= -3.529 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0986270 -5.0985924 -3.5018525 -3.5018525 -3.4957601 :EIG00006: -3.4957601 -3.4941956 -3.4928615 -2.6563810 -2.6563810 :EIG00011: -2.6561619 -2.6561619 -2.6538837 -2.6535903 -1.2931958 :EIG00016: -1.2930113 -1.2925148 -1.2922425 -1.2920398 -1.2920398 :EIG00021: -1.2916950 -1.2916950 -1.2911363 -1.2910800 -0.3412586 :EIG00026: -0.1913221 0.0508777 0.1594785 0.2185463 0.2185463 :EIG00031: 0.2350325 0.3175268 0.3257944 0.3257944 0.3334290 :EIG00036: 0.3919851 0.4065672 0.4065672 0.4340178 0.5388143 :EIG00041: 0.6563001 0.6794177 0.6794177 0.7230214 0.7351543 :EIG00046: 0.8017754 0.8206434 0.8206434 0.9996618 1.0035815 :EIG00051: 1.0962198 1.1739925 1.1739925 1.2267962 1.2310528 :EIG00056: 1.3163968 1.3192567 1.3192567 1.5213176 1.5213176 :EIG00061: 1.5233743 1.5233743 1.5713928 1.6139992 1.6515265 :EIG00066: 1.6515265 1.6726540 1.7210457 1.7272445 1.8540601 :EIG00071: 1.9640414 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181322 0.243104 2.00000000 :BAN00031: 31 0.221593 0.267542 2.00000000 :BAN00032: 32 0.235123 0.332993 2.00000000 :BAN00033: 33 0.264699 0.332993 2.00000000 :BAN00034: 34 0.272458 0.346671 2.00000000 :BAN00035: 35 0.286486 0.375611 2.00000000 :BAN00036: 36 0.298486 0.391989 1.93049084 :BAN00037: 37 0.337163 0.422352 1.89747240 :BAN00038: 38 0.337596 0.429114 1.87151849 :BAN00039: 39 0.367806 0.523783 0.19638447 :BAN00040: 40 0.368377 0.554478 0.10413380 :BAN00041: 41 0.438665 0.662248 0.00000000 :BAN00042: 42 0.438712 0.679451 0.00000000 :BAN00043: 43 0.601115 0.820755 0.00000000 :BAN00044: 44 0.605371 0.839630 0.00000000 :BAN00045: 45 0.631299 0.911597 0.00000000 Energy to separate low and high energystates: -0.00634 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88644 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4447 6.5096 6.2478 0.0254 2.1574 4.3522 0.0000 1.3194 1.2588 1.2119 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1620 -0.2515 6.0945 -3.4411 0.0152 -0.5000 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2827 0.1780 0.4151 0.2124 6.2326 0.3238 0.0210 0.2623 :VZZ001: EFG INSIDE SPHERE 1 = 0.188643 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1333 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6372 -0.2160 0.0751 -0.2028 9.9193 -1.2918 0.0002 -2.0331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3653 0.1373 1.0582 0.2163 0.0581 0.3038 0.0090 0.3218 :VZZ002: EFG INSIDE SPHERE 2 = -2.195581 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878474 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1074 0.0146 2.1462 4.2305 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7895 6.0413 -2.6357 0.0087 -0.2617 0.0015 -0.4338 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2423 0.1888 0.3354 0.2214 0.0987 0.2556 0.0131 0.2586 :VZZ003: EFG INSIDE SPHERE 3 = -1.121139 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.336260739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4661662641 = 26.2049622313 sum_i Sigma_oo(i)*n(i)/2= 82.1140802221 *n/2= 82.0961241014 :EORB -0.68059130857 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399339693 Ry :2S 001: 2S -59.325861335 Ry :2PP001: 2P* -51.027877421 Ry :2P 001: 2P -50.110470662 Ry :3S 001: 3S -5.991258031 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.869 0.000 0.000 -85.869 :1S 002: 1S -804.518270512 Ry :2S 002: 2S -99.917194170 Ry :2PP002: 2P* -88.775484804 Ry :2P 002: 2P -86.432954873 Ry :3S 002: 3S -11.515264435 Ry :3PP002: 3P* -7.842797965 Ry :3P 002: 3P -7.528552651 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.432 0.000 0.000 44.432 :1S 003: 1S -91.801948969 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.072112 0.000000 14883.183600 14889.255712 :RTO002: 2 27.394972 0.000000 31233.443578 31260.838550 :RTO003: 3 71.072487 0.000000 1081.932923 1153.005409 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5266118 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233727 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784737 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5302966 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2327574 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003181 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003546 :DIS : CHARGE DISTANCE ( 0.0003655 for atom 1 spin 1) 0.0003460 :BIG check (qbig,qrms,qtot) 0.122D-03 0.245D-03 0.346D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42144 DISTAN 0.0003654 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0001850 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.6574 Expected 0.3002 Next 0.9645 All 0.2756 :INFO : Bounds 0.962D-01 0.200D+00 0.104D+00 0.962D-01 :DIRM : MEMORY 8/8 RESCALE 4.177 RED 0.657 PRED 0.300 NEXT 0.965 :INFO : DMIXM and Projections 0.962D-01 0.965D+00 :DIRP : |BROYD|= 0.323D-03 |PRATT|= 0.626D-03 ANGLE= 36.5 DEGREES :DIRB : |BROYD|= 0.185D-02 |PRATT|= 0.108D-02 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5303258 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2327794 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232792 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787786 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.846 0.000 0.000 16.846 partial forces :FOR003: 3.ATOM 87.411 0.000 0.000 -87.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.846 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.411 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.846000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.411000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42205E+00 :EFG001: EFG = 0.29190 *10**21 V / m**2 V20 TOT/SRF= 0.25280 0.02168 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14595 0.00000 0.00000 -0.14595 0.00000 0.00000 0.00000 -0.14595 0.00000 0.00000 -0.14595 0.00000 0.00000 0.00000 0.29190 0.00000 0.00000 0.29190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24299E+00 :EFG002: EFG = -2.12950 *10**21 V / m**2 V20 TOT/SRF= -1.84420 -0.00989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.06475 0.00000 0.00000 1.06475 0.00000 0.00000 0.00000 1.06475 0.00000 0.00000 1.06475 0.00000 0.00000 0.00000 -2.12950 0.00000 0.00000 -2.12950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43327E+00 :EFG003: EFG = -1.12681 *10**21 V / m**2 V20 TOT/SRF= -0.97584 -0.02354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56340 0.00000 0.00000 0.56340 0.00000 0.00000 0.00000 0.56340 0.00000 0.00000 0.56340 0.00000 0.00000 0.00000 -1.12681 0.00000 0.00000 -1.12681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.873 0.000 0.000 102.873 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.966 0.000 0.000 -131.966 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129384E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219139E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219139E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881363E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881363E-02 :DEN : DENSITY INTEGRALS = -6085.370700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52219 -0.46034 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02717 0.52219 -0.54936 v5,v5c,v5x -1.21511 -0.46034 -0.75477 :VZERY:v0,v0c,v0x -0.70626 0.00000 -0.70626 v5,v5c,v5x -0.70626 0.00000 -0.70626 :VZERX:v0,v0c,v0x 0.00115 0.69840 -0.69726 v5,v5c,v5x 0.00115 0.69840 -0.69726 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5020 E(BOTTOM)= -3.529 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0986598 -5.0986252 -3.5018169 -3.5018169 -3.4957243 :EIG00006: -3.4957243 -3.4941377 -3.4928036 -2.6564148 -2.6564148 :EIG00011: -2.6561956 -2.6561956 -2.6539169 -2.6536236 -1.2932524 :EIG00016: -1.2930680 -1.2925717 -1.2922994 -1.2920960 -1.2920960 :EIG00021: -1.2917512 -1.2917512 -1.2911922 -1.2911359 -0.3412610 :EIG00026: -0.1913274 0.0508762 0.1594938 0.2185722 0.2185722 :EIG00031: 0.2350573 0.3175588 0.3258175 0.3258175 0.3334676 :EIG00036: 0.3920124 0.4065820 0.4065820 0.4340484 0.5388036 :EIG00041: 0.6562926 0.6794246 0.6794246 0.7230284 0.7351604 :EIG00046: 0.8017782 0.8206362 0.8206362 0.9996631 1.0035776 :EIG00051: 1.0962218 1.1739919 1.1739919 1.2267880 1.2310430 :EIG00056: 1.3163922 1.3192511 1.3192511 1.5213167 1.5213167 :EIG00061: 1.5233645 1.5233645 1.5713852 1.6140017 1.6515258 :EIG00066: 1.6515258 1.6726554 1.7210531 1.7272460 1.8540551 :EIG00071: 1.9640429 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181332 0.243122 2.00000000 :BAN00031: 31 0.221608 0.267572 2.00000000 :BAN00032: 32 0.235139 0.333022 2.00000000 :BAN00033: 33 0.264715 0.333022 2.00000000 :BAN00034: 34 0.272482 0.346710 2.00000000 :BAN00035: 35 0.286518 0.375633 2.00000000 :BAN00036: 36 0.298491 0.392017 1.93049013 :BAN00037: 37 0.337198 0.422365 1.89745661 :BAN00038: 38 0.337628 0.429126 1.87150710 :BAN00039: 39 0.367846 0.523793 0.19637736 :BAN00040: 40 0.368417 0.554476 0.10416880 :BAN00041: 41 0.438694 0.662241 0.00000000 :BAN00042: 42 0.438741 0.679458 0.00000000 :BAN00043: 43 0.601123 0.820751 0.00000000 :BAN00044: 44 0.605378 0.839628 0.00000000 :BAN00045: 45 0.631301 0.911596 0.00000000 Energy to separate low and high energystates: -0.00634 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88647 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48166 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.240042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4444 6.5090 6.2552 0.0254 2.1568 4.3521 0.0000 1.3220 1.2592 1.2114 2.4625 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1631 -0.2511 6.0961 -3.4402 0.0149 -0.5073 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2813 0.1778 0.4129 0.2125 6.2403 0.3235 0.0210 0.2624 :VZZ001: EFG INSIDE SPHERE 1 = 0.083255 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123192 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0022 1.1323 9.9772 0.0093 0.3877 0.7446 0.0000 1.9973 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6235 -0.2169 0.0792 -0.2013 9.9194 -1.2919 0.0002 -2.0327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3787 0.1360 1.0531 0.2168 0.0578 0.3036 0.0091 0.3217 :VZZ002: EFG INSIDE SPHERE 2 = -2.172027 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877036 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3763 6.3761 0.1071 0.0146 2.1459 4.2302 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1390 -4.7801 6.0408 -2.6359 0.0086 -0.2630 0.0015 -0.4349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2374 0.1902 0.3353 0.2212 0.0985 0.2552 0.0131 0.2583 :VZZ003: EFG INSIDE SPHERE 3 = -1.117217 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.340901372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4880626392 = 26.2062387066 sum_i Sigma_oo(i)*n(i)/2= 82.122414908 *n/2= 82.1742415604 :EORB -0.6888556562 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399180393 Ry :2S 001: 2S -59.325753924 Ry :2PP001: 2P* -51.027763082 Ry :2P 001: 2P -50.110356941 Ry :3S 001: 3S -5.991213500 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.910 0.000 0.000 -85.910 :1S 002: 1S -804.518403673 Ry :2S 002: 2S -99.917308280 Ry :2PP002: 2P* -88.775602523 Ry :2P 002: 2P -86.433072135 Ry :3S 002: 3S -11.515326661 Ry :3PP002: 3P* -7.842859353 Ry :3P 002: 3P -7.528612376 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.436 0.000 0.000 44.436 :1S 003: 1S -91.802018071 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.067079 0.000000 14883.183238 14889.250318 :RTO002: 2 27.385463 0.000000 31233.445294 31260.830757 :RTO003: 3 71.071171 0.000000 1081.933079 1153.004250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5193911 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2394131 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1219901 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8770364 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5303258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2327794 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232792 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787786 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0051077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012160 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0016143 :DIS : CHARGE DISTANCE ( 0.0051077 for atom 1 spin 1) 0.0026460 :BIG check (qbig,qrms,qtot) 0.170D-02 0.224D-02 0.265D-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 5.42143 DISTAN 0.0003724 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0010789 :REDuction and DMIX in Broyd: 1.0947 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 4.1862 Expected 0.9645 Next 0.2053 All 4.7644 :INFO : Bounds 0.481D-01 0.200D+00 0.487D+00 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.230 RED 4.186 PRED 0.965 NEXT 0.205 :INFO : DMIXM and Projections 0.481D-01 0.205D+00 :DIRP : |BROYD|= 0.357D-03 |PRATT|= 0.323D-03 ANGLE= 127.5 DEGREES :DIRB : |BROYD|= 0.983D-03 |PRATT|= 0.258D-02 ANGLE= 97.8 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5303324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2327546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232890 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438506 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.963 0.000 0.000 16.963 partial forces :FOR003: 3.ATOM 87.530 0.000 0.000 -87.530 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.963 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.530 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.963000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.530000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42203E+00 :EFG001: EFG = 0.29806 *10**21 V / m**2 V20 TOT/SRF= 0.25813 0.02165 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14903 0.00000 0.00000 -0.14903 0.00000 0.00000 0.00000 -0.14903 0.00000 0.00000 -0.14903 0.00000 0.00000 0.00000 0.29806 0.00000 0.00000 0.29806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24299E+00 :EFG002: EFG = -2.12733 *10**21 V / m**2 V20 TOT/SRF= -1.84232 -0.00986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.06367 0.00000 0.00000 1.06367 0.00000 0.00000 0.00000 1.06367 0.00000 0.00000 1.06367 0.00000 0.00000 0.00000 -2.12733 0.00000 0.00000 -2.12733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43328E+00 :EFG003: EFG = -1.12678 *10**21 V / m**2 V20 TOT/SRF= -0.97582 -0.02351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56339 0.00000 0.00000 0.56339 0.00000 0.00000 0.00000 0.56339 0.00000 0.00000 0.56339 0.00000 0.00000 0.00000 -1.12678 0.00000 0.00000 -1.12678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.949 0.000 0.000 102.949 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.893 0.000 0.000 -131.893 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129925E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129925E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219376E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219376E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881178E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881178E-02 :DEN : DENSITY INTEGRALS = -6085.370249 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52221 -0.46037 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02716 0.52221 -0.54937 v5,v5c,v5x -1.21513 -0.46037 -0.75476 :VZERY:v0,v0c,v0x -0.70627 0.00000 -0.70627 v5,v5c,v5x -0.70627 0.00000 -0.70627 :VZERX:v0,v0c,v0x 0.00115 0.69841 -0.69726 v5,v5c,v5x 0.00115 0.69841 -0.69726 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5020 E(BOTTOM)= -3.529 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3025 E(BOTTOM)= 0.085 E(TOP)= 0.520 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0986588 -5.0986242 -3.5018405 -3.5018405 -3.4957480 :EIG00006: -3.4957480 -3.4941743 -3.4928401 -2.6564145 -2.6564145 :EIG00011: -2.6561954 -2.6561954 -2.6539181 -2.6536247 -1.2932321 :EIG00016: -1.2930476 -1.2925512 -1.2922789 -1.2920776 -1.2920776 :EIG00021: -1.2917328 -1.2917328 -1.2911746 -1.2911183 -0.3412628 :EIG00026: -0.1913262 0.0508729 0.1594774 0.2185536 0.2185536 :EIG00031: 0.2350372 0.3175378 0.3258008 0.3258008 0.3334429 :EIG00036: 0.3919910 0.4065710 0.4065710 0.4340272 0.5388076 :EIG00041: 0.6562940 0.6794212 0.6794212 0.7230263 0.7351536 :EIG00046: 0.8017799 0.8206388 0.8206388 0.9996611 1.0035779 :EIG00051: 1.0962202 1.1739901 1.1739901 1.2267966 1.2310461 :EIG00056: 1.3163967 1.3192536 1.3192536 1.5213170 1.5213170 :EIG00061: 1.5233689 1.5233689 1.5713871 1.6139948 1.6515264 :EIG00066: 1.6515264 1.6726566 1.7210476 1.7272419 1.8540558 :EIG00071: 1.9640436 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181321 0.243107 2.00000000 :BAN00031: 31 0.221598 0.267550 2.00000000 :BAN00032: 32 0.235126 0.333001 2.00000000 :BAN00033: 33 0.264700 0.333001 2.00000000 :BAN00034: 34 0.272464 0.346684 2.00000000 :BAN00035: 35 0.286495 0.375617 2.00000000 :BAN00036: 36 0.298485 0.391995 1.93049388 :BAN00037: 37 0.337172 0.422355 1.89747323 :BAN00038: 38 0.337603 0.429116 1.87152280 :BAN00039: 39 0.367819 0.523786 0.19636410 :BAN00040: 40 0.368390 0.554473 0.10414599 :BAN00041: 41 0.438676 0.662242 0.00000000 :BAN00042: 42 0.438723 0.679455 0.00000000 :BAN00043: 43 0.601118 0.820754 0.00000000 :BAN00044: 44 0.605375 0.839629 0.00000000 :BAN00045: 45 0.631299 0.911594 0.00000000 Energy to separate low and high energystates: -0.00635 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88645 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48164 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.240261 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4444 6.5090 6.2554 0.0254 2.1568 4.3521 0.0000 1.3221 1.2592 1.2114 2.4626 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1631 -0.2511 6.0961 -3.4403 0.0149 -0.5073 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2813 0.1778 0.4129 0.2125 6.2405 0.3235 0.0210 0.2624 :VZZ001: EFG INSIDE SPHERE 1 = 0.079054 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123132 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0022 1.1323 9.9772 0.0093 0.3877 0.7445 0.0000 1.9973 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6235 -0.2169 0.0792 -0.2013 9.9194 -1.2918 0.0002 -2.0326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3787 0.1360 1.0531 0.2168 0.0578 0.3036 0.0091 0.3217 :VZZ002: EFG INSIDE SPHERE 2 = -2.172574 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.876987 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3763 6.3761 0.1071 0.0146 2.1459 4.2302 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1390 -4.7801 6.0408 -2.6359 0.0086 -0.2630 0.0015 -0.4349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2374 0.1902 0.3353 0.2212 0.0985 0.2552 0.0131 0.2583 :VZZ003: EFG INSIDE SPHERE 3 = -1.117114 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.341225139 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4880626392 = 26.2062387066 sum_i Sigma_oo(i)*n(i)/2= 82.122414908 *n/2= 82.1742415604 :EORB -0.6888556562 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.399256677 Ry :2S 001: 2S -59.325804434 Ry :2PP001: 2P* -51.027816875 Ry :2P 001: 2P -50.110410443 Ry :3S 001: 3S -5.991241731 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.976 0.000 0.000 -85.976 :1S 002: 1S -804.518356340 Ry :2S 002: 2S -99.917268747 Ry :2PP002: 2P* -88.775561577 Ry :2P 002: 2P -86.433031369 Ry :3S 002: 3S -11.515305591 Ry :3PP002: 3P* -7.842838562 Ry :3P 002: 3P -7.528592595 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.425 0.000 0.000 44.425 :1S 003: 1S -91.802039109 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.067162 0.000000 14883.183137 14889.250299 :RTO002: 2 27.385198 0.000000 31233.444649 31260.829847 :RTO003: 3 71.071144 0.000000 1081.933133 1153.004277 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5191721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2396321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1219301 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8769868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5303324 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2327546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232890 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0052815 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012737 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0016650 :DIS : CHARGE DISTANCE ( 0.0052815 for atom 1 spin 1) 0.0027401 :BIG check (qbig,qrms,qtot) 0.176D-02 0.232D-02 0.274D-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 5.42146 DISTAN 0.0003898 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0011205 :REDuction and DMIX in Broyd: 1.0945 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 1.0426 Expected 0.2053 Next 0.1357 All 1.0386 :INFO : Bounds 0.463D-01 0.200D+00 0.737D+00 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 4.286 RED 1.043 PRED 0.205 NEXT 0.136 :INFO : DMIXM and Projections 0.463D-01 0.136D+00 :DIRP : |BROYD|= 0.270D-02 |PRATT|= 0.330D-03 ANGLE= 43.9 DEGREES :DIRB : |BROYD|= 0.503D-02 |PRATT|= 0.258D-02 ANGLE= 82.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5303033 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2328913 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232733 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438564 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.973 0.000 0.000 16.973 partial forces :FOR003: 3.ATOM 87.468 0.000 0.000 -87.468 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.973 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.468 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.973000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.468000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42218E+00 :EFG001: EFG = 0.25527 *10**21 V / m**2 V20 TOT/SRF= 0.22107 0.02185 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12764 0.00000 0.00000 -0.12764 0.00000 0.00000 0.00000 -0.12764 0.00000 0.00000 -0.12764 0.00000 0.00000 0.00000 0.25527 0.00000 0.00000 0.25527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24299E+00 :EFG002: EFG = -2.14888 *10**21 V / m**2 V20 TOT/SRF= -1.86099 -0.01017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07444 0.00000 0.00000 1.07444 0.00000 0.00000 0.00000 1.07444 0.00000 0.00000 1.07444 0.00000 0.00000 0.00000 -2.14888 0.00000 0.00000 -2.14888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43320E+00 :EFG003: EFG = -1.12646 *10**21 V / m**2 V20 TOT/SRF= -0.97554 -0.02370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56323 0.00000 0.00000 0.56323 0.00000 0.00000 0.00000 0.56323 0.00000 0.00000 0.56323 0.00000 0.00000 0.00000 -1.12646 0.00000 0.00000 -1.12646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.628 0.000 0.000 101.628 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.359 0.000 0.000 -132.359 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126280E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126280E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882066E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882066E-02 :DEN : DENSITY INTEGRALS = -6085.371305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52209 -0.46018 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02726 0.52209 -0.54935 v5,v5c,v5x -1.21500 -0.46018 -0.75482 :VZERY:v0,v0c,v0x -0.70626 0.00000 -0.70626 v5,v5c,v5x -0.70626 0.00000 -0.70626 :VZERX:v0,v0c,v0x 0.00114 0.69837 -0.69723 v5,v5c,v5x 0.00114 0.69837 -0.69723 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5020 E(BOTTOM)= -3.529 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0986860 -5.0986514 -3.5017057 -3.5017057 -3.4956130 :EIG00006: -3.4956130 -3.4939687 -3.4926343 -2.6564393 -2.6564393 :EIG00011: -2.6562202 -2.6562202 -2.6539328 -2.6536394 -1.2933422 :EIG00016: -1.2931578 -1.2926621 -1.2923902 -1.2921693 -1.2921693 :EIG00021: -1.2918240 -1.2918240 -1.2912594 -1.2912030 -0.3412424 :EIG00026: -0.1913239 0.0509064 0.1595922 0.2186665 0.2186665 :EIG00031: 0.2351658 0.3176584 0.3259017 0.3259017 0.3335833 :EIG00036: 0.3921195 0.4066383 0.4066383 0.4341500 0.5387940 :EIG00041: 0.6562933 0.6794216 0.6794216 0.7230176 0.7351658 :EIG00046: 0.8017623 0.8206301 0.8206301 0.9996349 1.0035496 :EIG00051: 1.0962221 1.1740042 1.1740042 1.2267109 1.2310273 :EIG00056: 1.3163692 1.3192067 1.3192067 1.5212920 1.5212920 :EIG00061: 1.5233338 1.5233338 1.5713344 1.6140396 1.6513793 :EIG00066: 1.6513793 1.6726447 1.7208034 1.7272571 1.8539834 :EIG00071: 1.9639922 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181398 0.243203 2.00000000 :BAN00031: 31 0.221663 0.267680 2.00000000 :BAN00032: 32 0.235213 0.333125 2.00000000 :BAN00033: 33 0.264798 0.333125 2.00000000 :BAN00034: 34 0.272572 0.346838 2.00000000 :BAN00035: 35 0.286633 0.375716 2.00000000 :BAN00036: 36 0.298527 0.392124 1.93046779 :BAN00037: 37 0.337328 0.422419 1.89736642 :BAN00038: 38 0.337752 0.429182 1.87141631 :BAN00039: 39 0.367978 0.523828 0.19647634 :BAN00040: 40 0.368548 0.554496 0.10427314 :BAN00041: 41 0.438779 0.662241 0.00000000 :BAN00042: 42 0.438825 0.679455 0.00000000 :BAN00043: 43 0.601132 0.820729 0.00000000 :BAN00044: 44 0.605378 0.839613 0.00000000 :BAN00045: 45 0.631303 0.911594 0.00000000 Energy to separate low and high energystates: -0.00633 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88656 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48175 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.239026 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4444 6.5089 6.2542 0.0254 2.1569 4.3521 0.0000 1.3218 1.2591 1.2115 2.4619 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2511 6.0960 -3.4401 0.0149 -0.5074 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2813 0.1779 0.4129 0.2126 6.2393 0.3236 0.0210 0.2625 :VZZ001: EFG INSIDE SPHERE 1 = 0.101956 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123449 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1325 9.9773 0.0093 0.3878 0.7447 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6235 -0.2169 0.0792 -0.2013 9.9194 -1.2919 0.0002 -2.0330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3787 0.1361 1.0533 0.2168 0.0579 0.3037 0.0090 0.3218 :VZZ002: EFG INSIDE SPHERE 2 = -2.167448 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877292 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3764 6.3762 0.1071 0.0146 2.1459 4.2303 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1390 -4.7800 6.0408 -2.6359 0.0086 -0.2630 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2374 0.1903 0.3354 0.2213 0.0986 0.2553 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.117776 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.339288357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4880626392 = 26.2062387066 sum_i Sigma_oo(i)*n(i)/2= 82.122414908 *n/2= 82.1742415604 :EORB -0.6888556562 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398904670 Ry :2S 001: 2S -59.325569572 Ry :2PP001: 2P* -51.027567208 Ry :2P 001: 2P -50.110162082 Ry :3S 001: 3S -5.991083502 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.989 0.000 0.000 -84.989 :1S 002: 1S -804.518653492 Ry :2S 002: 2S -99.917507467 Ry :2PP002: 2P* -88.775810796 Ry :2P 002: 2P -86.433279262 Ry :3S 002: 3S -11.515415677 Ry :3PP002: 3P* -7.842947039 Ry :3P 002: 3P -7.528698903 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.458 0.000 0.000 44.458 :1S 003: 1S -91.801955641 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.066438 0.000000 14883.185703 14889.252142 :RTO002: 2 27.386252 0.000000 31233.448965 31260.835217 :RTO003: 3 71.072220 0.000000 1081.932838 1153.005059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5203994 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2383969 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1222463 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8772922 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5303033 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2328913 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232733 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042996 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013144 :DIS : CHARGE DISTANCE ( 0.0042996 for atom 1 spin 1) 0.0022089 :BIG check (qbig,qrms,qtot) 0.143D-02 0.188D-02 0.221D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42123 DISTAN 0.0002620 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0008936 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.7375 Expected 0.1357 Next 0.1295 All 0.7956 :INFO : Bounds 0.582D-01 0.200D+00 0.772D+00 0.582D-01 :DIRM : MEMORY 8/8 RESCALE 4.369 RED 0.737 PRED 0.136 NEXT 0.129 :INFO : DMIXM and Projections 0.582D-01 0.129D+00 :DIRP : |BROYD|= 0.170D-02 |PRATT|= 0.284D-03 ANGLE= 54.0 DEGREES :DIRB : |BROYD|= 0.281D-02 |PRATT|= 0.258D-02 ANGLE= 89.7 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5302826 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329401 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233100 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786086 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438231 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.639 0.000 0.000 16.639 partial forces :FOR003: 3.ATOM 87.901 0.000 0.000 -87.901 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.639 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.901 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.639000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.901000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42226E+00 :EFG001: EFG = 0.23537 *10**21 V / m**2 V20 TOT/SRF= 0.20383 0.02199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11768 0.00000 0.00000 -0.11768 0.00000 0.00000 0.00000 -0.11768 0.00000 0.00000 -0.11768 0.00000 0.00000 0.00000 0.23537 0.00000 0.00000 0.23537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24299E+00 :EFG002: EFG = -2.16478 *10**21 V / m**2 V20 TOT/SRF= -1.87476 -0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08239 0.00000 0.00000 1.08239 0.00000 0.00000 0.00000 1.08239 0.00000 0.00000 1.08239 0.00000 0.00000 0.00000 -2.16478 0.00000 0.00000 -2.16478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43316E+00 :EFG003: EFG = -1.12614 *10**21 V / m**2 V20 TOT/SRF= -0.97526 -0.02380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56307 0.00000 0.00000 0.56307 0.00000 0.00000 0.00000 0.56307 0.00000 0.00000 0.56307 0.00000 0.00000 0.00000 -1.12614 0.00000 0.00000 -1.12614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.466 0.000 0.000 100.466 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.593 0.000 0.000 -132.593 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124483E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124483E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218442E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218442E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882292E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882292E-02 :DEN : DENSITY INTEGRALS = -6085.370131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52201 -0.46006 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02733 0.52201 -0.54934 v5,v5c,v5x -1.21492 -0.46006 -0.75486 :VZERY:v0,v0c,v0x -0.70625 0.00000 -0.70625 v5,v5c,v5x -0.70625 0.00000 -0.70625 :VZERX:v0,v0c,v0x 0.00114 0.69834 -0.69719 v5,v5c,v5x 0.00114 0.69834 -0.69719 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5020 E(BOTTOM)= -3.529 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0987334 -5.0986988 -3.5016584 -3.5016584 -3.4955658 :EIG00006: -3.4955658 -3.4938961 -3.4925617 -2.6564895 -2.6564895 :EIG00011: -2.6562703 -2.6562703 -2.6539774 -2.6536840 -1.2933641 :EIG00016: -1.2931798 -1.2926847 -1.2924128 -1.2921785 -1.2921785 :EIG00021: -1.2918333 -1.2918333 -1.2912637 -1.2912072 -0.3412220 :EIG00026: -0.1913151 0.0509300 0.1596536 0.2187164 0.2187164 :EIG00031: 0.2352259 0.3177059 0.3259457 0.3259457 0.3336386 :EIG00036: 0.3921741 0.4066699 0.4066699 0.4341999 0.5387964 :EIG00041: 0.6563024 0.6794262 0.6794262 0.7230139 0.7351856 :EIG00046: 0.8017532 0.8206322 0.8206322 0.9996416 1.0035503 :EIG00051: 1.0962307 1.1740190 1.1740190 1.2266833 1.2310311 :EIG00056: 1.3163601 1.3192037 1.3192037 1.5212973 1.5212973 :EIG00061: 1.5233313 1.5233313 1.5713375 1.6140756 1.6513771 :EIG00066: 1.6513771 1.6726405 1.7208200 1.7272787 1.8539837 :EIG00071: 1.9639888 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181443 0.243250 2.00000000 :BAN00031: 31 0.221693 0.267737 2.00000000 :BAN00032: 32 0.235257 0.333177 2.00000000 :BAN00033: 33 0.264849 0.333177 2.00000000 :BAN00034: 34 0.272622 0.346900 2.00000000 :BAN00035: 35 0.286694 0.375761 2.00000000 :BAN00036: 36 0.298548 0.392178 1.93045156 :BAN00037: 37 0.337396 0.422452 1.89731338 :BAN00038: 38 0.337818 0.429217 1.87135907 :BAN00039: 39 0.368041 0.523850 0.19655794 :BAN00040: 40 0.368610 0.554517 0.10431805 :BAN00041: 41 0.438817 0.662250 0.00000000 :BAN00042: 42 0.438863 0.679459 0.00000000 :BAN00043: 43 0.601137 0.820721 0.00000000 :BAN00044: 44 0.605377 0.839613 0.00000000 :BAN00045: 45 0.631308 0.911611 0.00000000 Energy to separate low and high energystates: -0.00632 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88661 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48180 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238530 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2538 0.0254 2.1568 4.3521 0.0000 1.3216 1.2591 1.2115 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2511 6.0960 -3.4401 0.0149 -0.5074 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2814 0.1779 0.4129 0.2126 6.2389 0.3236 0.0210 0.2625 :VZZ001: EFG INSIDE SPHERE 1 = 0.109178 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1326 9.9773 0.0093 0.3878 0.7448 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6235 -0.2169 0.0792 -0.2013 9.9194 -1.2920 0.0002 -2.0332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3787 0.1361 1.0534 0.2169 0.0579 0.3038 0.0090 0.3218 :VZZ002: EFG INSIDE SPHERE 2 = -2.163888 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877437 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3765 6.3763 0.1071 0.0146 2.1460 4.2303 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1390 -4.7800 6.0409 -2.6359 0.0086 -0.2630 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2375 0.1903 0.3354 0.2213 0.0986 0.2553 0.0131 0.2585 :VZZ003: EFG INSIDE SPHERE 3 = -1.118006 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.338545893 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4880626392 = 26.2062387066 sum_i Sigma_oo(i)*n(i)/2= 82.122414908 *n/2= 82.1742415604 :EORB -0.6888556562 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398902633 Ry :2S 001: 2S -59.325560125 Ry :2PP001: 2P* -51.027558842 Ry :2P 001: 2P -50.110153614 Ry :3S 001: 3S -5.991030227 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.178 0.000 0.000 -84.178 :1S 002: 1S -804.518760260 Ry :2S 002: 2S -99.917582927 Ry :2PP002: 2P* -88.775891767 Ry :2P 002: 2P -86.433359541 Ry :3S 002: 3S -11.515432451 Ry :3PP002: 3P* -7.842963415 Ry :3P 002: 3P -7.528714417 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.448 0.000 0.000 44.448 :1S 003: 1S -91.802009265 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065908 0.000000 14883.188487 14889.254395 :RTO002: 2 27.386538 0.000000 31233.450746 31260.837284 :RTO003: 3 71.074309 0.000000 1081.932793 1153.007102 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5208930 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1223514 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8774366 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5302826 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329401 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233100 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786086 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039739 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009653 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010804 :DIS : CHARGE DISTANCE ( 0.0039739 for atom 1 spin 1) 0.0020066 :BIG check (qbig,qrms,qtot) 0.132D-02 0.173D-02 0.201D-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 5.42114 DISTAN 0.0002000 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0008319 :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 0.8514 Expected 0.1295 Next 0.1232 All 0.9290 :INFO : Bounds 0.626D-01 0.200D+00 0.812D+00 0.626D-01 :DIRM : MEMORY 8/8 RESCALE 4.480 RED 0.851 PRED 0.129 NEXT 0.123 :INFO : DMIXM and Projections 0.626D-01 0.123D+00 :DIRP : |BROYD|= 0.811D-03 |PRATT|= 0.239D-03 ANGLE= 69.3 DEGREES :DIRB : |BROYD|= 0.148D-02 |PRATT|= 0.258D-02 ANGLE= 92.9 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5302802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329449 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785799 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438121 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.288 0.000 0.000 16.288 partial forces :FOR003: 3.ATOM 88.145 0.000 0.000 -88.145 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.288 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.145 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.288000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.145000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42229E+00 :EFG001: EFG = 0.22669 *10**21 V / m**2 V20 TOT/SRF= 0.19632 0.02202 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11335 0.00000 0.00000 -0.11335 0.00000 0.00000 0.00000 -0.11335 0.00000 0.00000 -0.11335 0.00000 0.00000 0.00000 0.22669 0.00000 0.00000 0.22669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24300E+00 :EFG002: EFG = -2.17168 *10**21 V / m**2 V20 TOT/SRF= -1.88073 -0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08584 0.00000 0.00000 1.08584 0.00000 0.00000 0.00000 1.08584 0.00000 0.00000 1.08584 0.00000 0.00000 0.00000 -2.17168 0.00000 0.00000 -2.17168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43314E+00 :EFG003: EFG = -1.12591 *10**21 V / m**2 V20 TOT/SRF= -0.97507 -0.02383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56296 0.00000 0.00000 0.56296 0.00000 0.00000 0.00000 0.56296 0.00000 0.00000 0.56296 0.00000 0.00000 0.00000 -1.12591 0.00000 0.00000 -1.12591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.695 0.000 0.000 99.695 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.639 0.000 0.000 -132.639 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123660E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882150E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882150E-02 :DEN : DENSITY INTEGRALS = -6085.369030 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52200 -0.46004 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02734 0.52200 -0.54934 v5,v5c,v5x -1.21491 -0.46004 -0.75487 :VZERY:v0,v0c,v0x -0.70625 0.00000 -0.70625 v5,v5c,v5x -0.70625 0.00000 -0.70625 :VZERX:v0,v0c,v0x 0.00115 0.69832 -0.69718 v5,v5c,v5x 0.00115 0.69832 -0.69718 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5020 E(BOTTOM)= -3.529 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0987617 -5.0987272 -3.5016589 -3.5016589 -3.4955664 :EIG00006: -3.4955664 -3.4938833 -3.4925489 -2.6565200 -2.6565200 :EIG00011: -2.6563008 -2.6563008 -2.6540065 -2.6537131 -1.2933607 :EIG00016: -1.2931764 -1.2926816 -1.2924097 -1.2921704 -1.2921704 :EIG00021: -1.2918252 -1.2918252 -1.2912535 -1.2911970 -0.3412151 :EIG00026: -0.1913109 0.0509379 0.1596652 0.2187254 0.2187254 :EIG00031: 0.2352331 0.3177151 0.3259536 0.3259536 0.3336490 :EIG00036: 0.3921770 0.4066758 0.4066758 0.4342015 0.5388016 :EIG00041: 0.6563063 0.6794262 0.6794262 0.7230119 0.7351856 :EIG00046: 0.8017511 0.8206341 0.8206341 0.9996426 1.0035488 :EIG00051: 1.0962332 1.1740226 1.1740226 1.2266767 1.2310354 :EIG00056: 1.3163587 1.3192030 1.3192030 1.5212987 1.5212987 :EIG00061: 1.5233330 1.5233330 1.5713396 1.6140846 1.6513756 :EIG00066: 1.6513756 1.6726399 1.7208219 1.7272845 1.8539835 :EIG00071: 1.9639875 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181452 0.243259 2.00000000 :BAN00031: 31 0.221698 0.267747 2.00000000 :BAN00032: 32 0.235267 0.333186 2.00000000 :BAN00033: 33 0.264861 0.333186 2.00000000 :BAN00034: 34 0.272631 0.346911 2.00000000 :BAN00035: 35 0.286704 0.375771 2.00000000 :BAN00036: 36 0.298554 0.392181 1.93045000 :BAN00037: 37 0.337406 0.422459 1.89731262 :BAN00038: 38 0.337827 0.429225 1.87136259 :BAN00039: 39 0.368050 0.523854 0.19655796 :BAN00040: 40 0.368619 0.554524 0.10431683 :BAN00041: 41 0.438821 0.662254 0.00000000 :BAN00042: 42 0.438867 0.679459 0.00000000 :BAN00043: 43 0.601136 0.820721 0.00000000 :BAN00044: 44 0.605374 0.839613 0.00000000 :BAN00045: 45 0.631308 0.911616 0.00000000 Energy to separate low and high energystates: -0.00632 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88661 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48181 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2538 0.0254 2.1568 4.3520 0.0000 1.3216 1.2591 1.2115 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2511 6.0960 -3.4401 0.0149 -0.5074 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2814 0.1779 0.4129 0.2126 6.2389 0.3237 0.0210 0.2626 :VZZ001: EFG INSIDE SPHERE 1 = 0.112869 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1326 9.9773 0.0093 0.3878 0.7448 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6235 -0.2169 0.0792 -0.2013 9.9194 -1.2919 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3787 0.1362 1.0534 0.2169 0.0579 0.3038 0.0090 0.3218 :VZZ002: EFG INSIDE SPHERE 2 = -2.162592 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877467 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3765 6.3763 0.1071 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1390 -4.7800 6.0409 -2.6360 0.0086 -0.2629 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2375 0.1904 0.3354 0.2213 0.0986 0.2554 0.0131 0.2585 :VZZ003: EFG INSIDE SPHERE 3 = -1.118033 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.338633179 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4880626392 = 26.2062387066 sum_i Sigma_oo(i)*n(i)/2= 82.122414908 *n/2= 82.1742415604 :EORB -0.6888556562 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398944437 Ry :2S 001: 2S -59.325586708 Ry :2PP001: 2P* -51.027587345 Ry :2P 001: 2P -50.110181944 Ry :3S 001: 3S -5.991027541 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.675 0.000 0.000 -83.675 :1S 002: 1S -804.518780979 Ry :2S 002: 2S -99.917592788 Ry :2PP002: 2P* -88.775903486 Ry :2P 002: 2P -86.433371029 Ry :3S 002: 3S -11.515425967 Ry :3PP002: 3P* -7.842956949 Ry :3P 002: 3P -7.528707764 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.430 0.000 0.000 44.430 :1S 003: 1S -91.802070045 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065734 0.000000 14883.190046 14889.255780 :RTO002: 2 27.386470 0.000000 31233.451230 31260.837699 :RTO003: 3 71.075572 0.000000 1081.932870 1153.008442 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5209495 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2378401 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1223532 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8774672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5302802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329449 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039599 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009847 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010103 :DIS : CHARGE DISTANCE ( 0.0039599 for atom 1 spin 1) 0.0019850 :BIG check (qbig,qrms,qtot) 0.132D-02 0.172D-02 0.198D-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 5.42110 DISTAN 0.0001852 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0008331 :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 0.9644 Expected 0.1232 Next 0.0680 All 1.0008 :INFO : Bounds 0.626D-01 0.200D+00 0.147D+01 0.626D-01 :DIRM : MEMORY 8/8 RESCALE 4.608 RED 0.964 PRED 0.123 NEXT 0.068 :INFO : DMIXM and Projections 0.626D-01 0.680D-01 :DIRP : |BROYD|= 0.948D-03 |PRATT|= 0.228D-03 ANGLE= 81.7 DEGREES :DIRB : |BROYD|= 0.241D-02 |PRATT|= 0.258D-02 ANGLE= 87.7 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5302635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233542 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438110 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.020 0.000 0.000 16.020 partial forces :FOR003: 3.ATOM 88.209 0.000 0.000 -88.209 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.020 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.209 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.020000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.209000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42224E+00 :EFG001: EFG = 0.21365 *10**21 V / m**2 V20 TOT/SRF= 0.18503 0.02193 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10682 0.00000 0.00000 -0.10682 0.00000 0.00000 0.00000 -0.10682 0.00000 0.00000 -0.10682 0.00000 0.00000 0.00000 0.21365 0.00000 0.00000 0.21365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24299E+00 :EFG002: EFG = -2.17396 *10**21 V / m**2 V20 TOT/SRF= -1.88270 -0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08698 0.00000 0.00000 1.08698 0.00000 0.00000 0.00000 1.08698 0.00000 0.00000 1.08698 0.00000 0.00000 0.00000 -2.17396 0.00000 0.00000 -2.17396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43316E+00 :EFG003: EFG = -1.12570 *10**21 V / m**2 V20 TOT/SRF= -0.97489 -0.02379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56285 0.00000 0.00000 0.56285 0.00000 0.00000 0.00000 0.56285 0.00000 0.00000 0.56285 0.00000 0.00000 0.00000 -1.12570 0.00000 0.00000 -1.12570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.760 0.000 0.000 97.760 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.401 0.000 0.000 -132.401 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218708E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218708E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881597E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881597E-02 :DEN : DENSITY INTEGRALS = -6085.370267 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52204 -0.46010 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02730 0.52204 -0.54934 v5,v5c,v5x -1.21498 -0.46010 -0.75488 :VZERY:v0,v0c,v0x -0.70625 0.00000 -0.70625 v5,v5c,v5x -0.70625 0.00000 -0.70625 :VZERX:v0,v0c,v0x 0.00115 0.69831 -0.69716 v5,v5c,v5x 0.00115 0.69831 -0.69716 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5020 E(BOTTOM)= -3.529 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0987689 -5.0987344 -3.5017232 -3.5017232 -3.4956308 :EIG00006: -3.4956308 -3.4939005 -3.4925661 -2.6565278 -2.6565278 :EIG00011: -2.6563086 -2.6563086 -2.6540162 -2.6537228 -1.2933158 :EIG00016: -1.2931314 -1.2926368 -1.2923649 -1.2921255 -1.2921255 :EIG00021: -1.2917803 -1.2917803 -1.2912080 -1.2911516 -0.3412258 :EIG00026: -0.1913134 0.0509317 0.1596121 0.2186937 0.2186937 :EIG00031: 0.2351671 0.3177006 0.3259257 0.3259257 0.3336294 :EIG00036: 0.3921064 0.4066546 0.4066546 0.4341335 0.5388180 :EIG00041: 0.6563015 0.6794234 0.6794234 0.7230162 0.7351512 :EIG00046: 0.8017564 0.8206331 0.8206331 0.9996371 1.0035384 :EIG00051: 1.0962286 1.1740066 1.1740066 1.2266874 1.2310461 :EIG00056: 1.3163589 1.3192012 1.3192012 1.5212892 1.5212892 :EIG00061: 1.5233394 1.5233394 1.5713412 1.6140581 1.6513705 :EIG00066: 1.6513705 1.6726426 1.7208019 1.7272699 1.8539824 :EIG00071: 1.9639867 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181416 0.243231 2.00000000 :BAN00031: 31 0.221678 0.267711 2.00000000 :BAN00032: 32 0.235237 0.333153 2.00000000 :BAN00033: 33 0.264831 0.333153 2.00000000 :BAN00034: 34 0.272599 0.346878 2.00000000 :BAN00035: 35 0.286665 0.375753 2.00000000 :BAN00036: 36 0.298551 0.392111 1.93047484 :BAN00037: 37 0.337359 0.422436 1.89740515 :BAN00038: 38 0.337773 0.429201 1.87149473 :BAN00039: 39 0.368011 0.523845 0.19637494 :BAN00040: 40 0.368581 0.554521 0.10425033 :BAN00041: 41 0.438795 0.662249 0.00000000 :BAN00042: 42 0.438841 0.679457 0.00000000 :BAN00043: 43 0.601124 0.820728 0.00000000 :BAN00044: 44 0.605367 0.839606 0.00000000 :BAN00045: 45 0.631296 0.911604 0.00000000 Energy to separate low and high energystates: -0.00633 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88657 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238850 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2541 0.0254 2.1568 4.3521 0.0000 1.3215 1.2594 1.2116 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2511 6.0960 -3.4401 0.0149 -0.5074 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2813 0.1779 0.4129 0.2126 6.2392 0.3236 0.0210 0.2625 :VZZ001: EFG INSIDE SPHERE 1 = 0.127027 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123439 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1325 9.9773 0.0093 0.3878 0.7448 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6235 -0.2169 0.0792 -0.2013 9.9194 -1.2919 0.0002 -2.0329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3788 0.1361 1.0533 0.2169 0.0579 0.3038 0.0090 0.3218 :VZZ002: EFG INSIDE SPHERE 2 = -2.162745 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877394 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3765 6.3763 0.1071 0.0146 2.1459 4.2303 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1390 -4.7800 6.0408 -2.6360 0.0086 -0.2630 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2374 0.1903 0.3354 0.2213 0.0986 0.2553 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.117885 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.339231524 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4880626392 = 26.2062387066 sum_i Sigma_oo(i)*n(i)/2= 82.122414908 *n/2= 82.1742415604 :EORB -0.6888556562 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398959892 Ry :2S 001: 2S -59.325617449 Ry :2PP001: 2P* -51.027615743 Ry :2P 001: 2P -50.110210544 Ry :3S 001: 3S -5.991076104 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.579 0.000 0.000 -82.579 :1S 002: 1S -804.518678887 Ry :2S 002: 2S -99.917500389 Ry :2PP002: 2P* -88.775808944 Ry :2P 002: 2P -86.433276759 Ry :3S 002: 3S -11.515375647 Ry :3PP002: 3P* -7.842907459 Ry :3P 002: 3P -7.528659137 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.382 0.000 0.000 44.382 :1S 003: 1S -91.802127928 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065954 0.000000 14883.191906 14889.257861 :RTO002: 2 27.385915 0.000000 31233.450190 31260.836106 :RTO003: 3 71.075864 0.000000 1081.933122 1153.008986 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5205678 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2382202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1222368 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8773943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5302635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233542 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010626 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011100 :DIS : CHARGE DISTANCE ( 0.0042548 for atom 1 spin 1) 0.0021425 :BIG check (qbig,qrms,qtot) 0.142D-02 0.185D-02 0.214D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42103 DISTAN 0.0002017 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0008903 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 1.0790 Expected 0.0680 Next 0.0651 All 1.0688 :INFO : Bounds 0.586D-01 0.200D+00 0.154D+01 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 4.741 RED 1.079 PRED 0.068 NEXT 0.065 :INFO : DMIXM and Projections 0.586D-01 0.651D-01 :DIRP : |BROYD|= 0.263D-03 |PRATT|= 0.239D-03 ANGLE= 100.1 DEGREES :DIRB : |BROYD|= 0.455D-03 |PRATT|= 0.258D-02 ANGLE= 94.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5302549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329241 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233616 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438199 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.181 0.000 0.000 15.181 partial forces :FOR003: 3.ATOM 88.019 0.000 0.000 -88.019 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.181 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.019 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.181000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.019000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42223E+00 :EFG001: EFG = 0.21208 *10**21 V / m**2 V20 TOT/SRF= 0.18366 0.02193 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10604 0.00000 0.00000 -0.10604 0.00000 0.00000 0.00000 -0.10604 0.00000 0.00000 -0.10604 0.00000 0.00000 0.00000 0.21208 0.00000 0.00000 0.21208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24299E+00 :EFG002: EFG = -2.17503 *10**21 V / m**2 V20 TOT/SRF= -1.88363 -0.01049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08751 0.00000 0.00000 1.08751 0.00000 0.00000 0.00000 1.08751 0.00000 0.00000 1.08751 0.00000 0.00000 0.00000 -2.17503 0.00000 0.00000 -2.17503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43316E+00 :EFG003: EFG = -1.12562 *10**21 V / m**2 V20 TOT/SRF= -0.97482 -0.02380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56281 0.00000 0.00000 0.56281 0.00000 0.00000 0.00000 0.56281 0.00000 0.00000 0.56281 0.00000 0.00000 0.00000 -1.12562 0.00000 0.00000 -1.12562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.226 0.000 0.000 97.226 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.321 0.000 0.000 -132.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122111E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122111E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218903E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218903E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881583E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881583E-02 :DEN : DENSITY INTEGRALS = -6085.371386 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52205 -0.46011 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02729 0.52205 -0.54934 v5,v5c,v5x -1.21499 -0.46011 -0.75488 :VZERY:v0,v0c,v0x -0.70625 0.00000 -0.70625 v5,v5c,v5x -0.70625 0.00000 -0.70625 :VZERX:v0,v0c,v0x 0.00115 0.69831 -0.69716 v5,v5c,v5x 0.00115 0.69831 -0.69716 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5020 E(BOTTOM)= -3.529 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0987574 -5.0987229 -3.5017339 -3.5017339 -3.4956415 :EIG00006: -3.4956415 -3.4939092 -3.4925748 -2.6565155 -2.6565155 :EIG00011: -2.6562964 -2.6562964 -2.6540038 -2.6537104 -1.2933008 :EIG00016: -1.2931164 -1.2926218 -1.2923499 -1.2921094 -1.2921094 :EIG00021: -1.2917642 -1.2917642 -1.2911915 -1.2911350 -0.3412274 :EIG00026: -0.1913137 0.0509327 0.1596045 0.2186860 0.2186860 :EIG00031: 0.2351568 0.3176949 0.3259191 0.3259191 0.3336214 :EIG00036: 0.3920958 0.4066498 0.4066498 0.4341227 0.5388238 :EIG00041: 0.6563017 0.6794220 0.6794220 0.7230152 0.7351463 :EIG00046: 0.8017539 0.8206351 0.8206351 0.9996364 1.0035385 :EIG00051: 1.0962275 1.1740034 1.1740034 1.2266891 1.2310508 :EIG00056: 1.3163576 1.3192013 1.3192013 1.5212871 1.5212871 :EIG00061: 1.5233431 1.5233431 1.5713433 1.6140537 1.6513697 :EIG00066: 1.6513697 1.6726412 1.7207989 1.7272667 1.8539845 :EIG00071: 1.9639857 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181410 0.243225 2.00000000 :BAN00031: 31 0.221673 0.267703 2.00000000 :BAN00032: 32 0.235231 0.333145 2.00000000 :BAN00033: 33 0.264826 0.333145 2.00000000 :BAN00034: 34 0.272592 0.346869 2.00000000 :BAN00035: 35 0.286656 0.375747 2.00000000 :BAN00036: 36 0.298551 0.392100 1.93047758 :BAN00037: 37 0.337350 0.422431 1.89741672 :BAN00038: 38 0.337764 0.429196 1.87150995 :BAN00039: 39 0.368002 0.523844 0.19635804 :BAN00040: 40 0.368571 0.554523 0.10423771 :BAN00041: 41 0.438789 0.662249 0.00000000 :BAN00042: 42 0.438835 0.679455 0.00000000 :BAN00043: 43 0.601122 0.820730 0.00000000 :BAN00044: 44 0.605365 0.839605 0.00000000 :BAN00045: 45 0.631295 0.911603 0.00000000 Energy to separate low and high energystates: -0.00633 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88656 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48176 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238932 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2542 0.0254 2.1568 4.3521 0.0000 1.3216 1.2594 1.2116 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2511 6.0960 -3.4401 0.0149 -0.5074 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2813 0.1779 0.4129 0.2126 6.2393 0.3236 0.0210 0.2625 :VZZ001: EFG INSIDE SPHERE 1 = 0.127422 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123411 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0022 1.1325 9.9773 0.0093 0.3877 0.7448 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6235 -0.2169 0.0792 -0.2013 9.9194 -1.2919 0.0002 -2.0329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3788 0.1361 1.0533 0.2169 0.0579 0.3038 0.0090 0.3218 :VZZ002: EFG INSIDE SPHERE 2 = -2.162436 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877379 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3765 6.3763 0.1071 0.0146 2.1459 4.2303 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1390 -4.7800 6.0408 -2.6360 0.0086 -0.2630 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2374 0.1903 0.3354 0.2213 0.0986 0.2553 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.117861 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.338993215 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4880626392 = 26.2062387066 sum_i Sigma_oo(i)*n(i)/2= 82.122414908 *n/2= 82.1742415604 :EORB -0.6888556562 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398964017 Ry :2S 001: 2S -59.325625474 Ry :2PP001: 2P* -51.027623242 Ry :2P 001: 2P -50.110218089 Ry :3S 001: 3S -5.991086156 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.269 0.000 0.000 -82.269 :1S 002: 1S -804.518643517 Ry :2S 002: 2S -99.917468636 Ry :2PP002: 2P* -88.775776415 Ry :2P 002: 2P -86.433244328 Ry :3S 002: 3S -11.515358104 Ry :3PP002: 3P* -7.842890185 Ry :3P 002: 3P -7.528642149 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.369 0.000 0.000 44.369 :1S 003: 1S -91.802100923 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065997 0.000000 14883.192341 14889.258338 :RTO002: 2 27.385752 0.000000 31233.449811 31260.835563 :RTO003: 3 71.075323 0.000000 1081.933095 1153.008418 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5204896 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2383025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1222090 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8773789 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5302549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329241 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233616 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0043195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010825 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011296 :DIS : CHARGE DISTANCE ( 0.0043195 for atom 1 spin 1) 0.0021772 :BIG check (qbig,qrms,qtot) 0.144D-02 0.188D-02 0.218D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42100 DISTAN 0.0002090 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0009045 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 1.0260 Expected 0.0651 Next 0.0649 All 1.0161 :INFO : Bounds 0.576D-01 0.200D+00 0.154D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.885 RED 1.026 PRED 0.065 NEXT 0.065 :INFO : DMIXM and Projections 0.576D-01 0.649D-01 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.251D-03 ANGLE= 74.1 DEGREES :DIRB : |BROYD|= 0.238D-03 |PRATT|= 0.258D-02 ANGLE= 83.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5302548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329268 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233569 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785888 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.957 0.000 0.000 14.957 partial forces :FOR003: 3.ATOM 87.952 0.000 0.000 -87.952 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.957 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.952 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.957000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.952000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42224E+00 :EFG001: EFG = 0.21152 *10**21 V / m**2 V20 TOT/SRF= 0.18318 0.02192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10576 0.00000 0.00000 -0.10576 0.00000 0.00000 0.00000 -0.10576 0.00000 0.00000 -0.10576 0.00000 0.00000 0.00000 0.21152 0.00000 0.00000 0.21152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24299E+00 :EFG002: EFG = -2.17407 *10**21 V / m**2 V20 TOT/SRF= -1.88280 -0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08704 0.00000 0.00000 1.08704 0.00000 0.00000 0.00000 1.08704 0.00000 0.00000 1.08704 0.00000 0.00000 0.00000 -2.17407 0.00000 0.00000 -2.17407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43316E+00 :EFG003: EFG = -1.12565 *10**21 V / m**2 V20 TOT/SRF= -0.97484 -0.02379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56282 0.00000 0.00000 0.56282 0.00000 0.00000 0.00000 0.56282 0.00000 0.00000 0.56282 0.00000 0.00000 0.00000 -1.12565 0.00000 0.00000 -1.12565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.459 0.000 0.000 97.459 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.366 0.000 0.000 -132.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122155E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218837E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218837E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881558E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881558E-02 :DEN : DENSITY INTEGRALS = -6085.370903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52204 -0.46011 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02730 0.52204 -0.54934 v5,v5c,v5x -1.21499 -0.46011 -0.75488 :VZERY:v0,v0c,v0x -0.70625 0.00000 -0.70625 v5,v5c,v5x -0.70625 0.00000 -0.70625 :VZERX:v0,v0c,v0x 0.00115 0.69831 -0.69716 v5,v5c,v5x 0.00115 0.69831 -0.69716 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5020 E(BOTTOM)= -3.529 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0987644 -5.0987299 -3.5017323 -3.5017323 -3.4956400 :EIG00006: -3.4956400 -3.4939026 -3.4925682 -2.6565228 -2.6565228 :EIG00011: -2.6563036 -2.6563036 -2.6540114 -2.6537180 -1.2933064 :EIG00016: -1.2931220 -1.2926275 -1.2923556 -1.2921161 -1.2921161 :EIG00021: -1.2917709 -1.2917709 -1.2911985 -1.2911421 -0.3412274 :EIG00026: -0.1913138 0.0509309 0.1596045 0.2186892 0.2186892 :EIG00031: 0.2351576 0.3176983 0.3259217 0.3259217 0.3336263 :EIG00036: 0.3920964 0.4066515 0.4066515 0.4341237 0.5388206 :EIG00041: 0.6563009 0.6794230 0.6794230 0.7230165 0.7351463 :EIG00046: 0.8017563 0.8206330 0.8206330 0.9996362 1.0035370 :EIG00051: 1.0962276 1.1740039 1.1740039 1.2266885 1.2310479 :EIG00056: 1.3163584 1.3192009 1.3192009 1.5212873 1.5212873 :EIG00061: 1.5233404 1.5233404 1.5713415 1.6140542 1.6513696 :EIG00066: 1.6513696 1.6726423 1.7207990 1.7272675 1.8539825 :EIG00071: 1.9639860 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181410 0.243227 2.00000000 :BAN00031: 31 0.221675 0.267705 2.00000000 :BAN00032: 32 0.235233 0.333148 2.00000000 :BAN00033: 33 0.264827 0.333148 2.00000000 :BAN00034: 34 0.272594 0.346874 2.00000000 :BAN00035: 35 0.286659 0.375750 2.00000000 :BAN00036: 36 0.298550 0.392101 1.93047858 :BAN00037: 37 0.337352 0.422433 1.89741840 :BAN00038: 38 0.337766 0.429197 1.87151364 :BAN00039: 39 0.368006 0.523844 0.19634860 :BAN00040: 40 0.368575 0.554521 0.10424078 :BAN00041: 41 0.438791 0.662248 0.00000000 :BAN00042: 42 0.438837 0.679456 0.00000000 :BAN00043: 43 0.601123 0.820729 0.00000000 :BAN00044: 44 0.605366 0.839605 0.00000000 :BAN00045: 45 0.631295 0.911603 0.00000000 Energy to separate low and high energystates: -0.00633 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88656 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48176 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238903 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2542 0.0254 2.1568 4.3521 0.0000 1.3215 1.2594 1.2116 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2511 6.0960 -3.4401 0.0149 -0.5074 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2813 0.1779 0.4129 0.2126 6.2393 0.3236 0.0210 0.2625 :VZZ001: EFG INSIDE SPHERE 1 = 0.129170 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0022 1.1325 9.9773 0.0093 0.3878 0.7448 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6235 -0.2169 0.0792 -0.2013 9.9194 -1.2919 0.0002 -2.0329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3788 0.1361 1.0533 0.2169 0.0579 0.3038 0.0090 0.3218 :VZZ002: EFG INSIDE SPHERE 2 = -2.162734 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877385 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3765 6.3763 0.1071 0.0146 2.1459 4.2303 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1390 -4.7800 6.0408 -2.6360 0.0086 -0.2630 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2374 0.1903 0.3354 0.2213 0.0986 0.2553 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.117869 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.339160300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4880626392 = 26.2062387066 sum_i Sigma_oo(i)*n(i)/2= 82.122414908 *n/2= 82.1742415604 :EORB -0.6888556562 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398959603 Ry :2S 001: 2S -59.325621108 Ry :2PP001: 2P* -51.027618887 Ry :2P 001: 2P -50.110213733 Ry :3S 001: 3S -5.991082837 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.411 0.000 0.000 -82.411 :1S 002: 1S -804.518655454 Ry :2S 002: 2S -99.917479808 Ry :2PP002: 2P* -88.775787771 Ry :2P 002: 2P -86.433255660 Ry :3S 002: 3S -11.515365102 Ry :3PP002: 3P* -7.842897085 Ry :3P 002: 3P -7.528648956 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.379 0.000 0.000 44.379 :1S 003: 1S -91.802118887 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065990 0.000000 14883.192227 14889.258217 :RTO002: 2 27.385815 0.000000 31233.449937 31260.835752 :RTO003: 3 71.075646 0.000000 1081.933131 1153.008776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5205172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2382732 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1222188 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8773846 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5302548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329268 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233569 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785888 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042948 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010738 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011266 :DIS : CHARGE DISTANCE ( 0.0042948 for atom 1 spin 1) 0.0021651 :BIG check (qbig,qrms,qtot) 0.143D-02 0.186D-02 0.217D-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 5.42101 DISTAN 0.0002058 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0008984 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.9890 Expected 0.0649 Next 0.0445 All 0.9932 :INFO : Bounds 0.580D-01 0.200D+00 0.225D+01 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 5.044 RED 0.989 PRED 0.065 NEXT 0.044 :INFO : DMIXM and Projections 0.580D-01 0.445D-01 :DIRP : |BROYD|= 0.422D-03 |PRATT|= 0.257D-03 ANGLE= 108.2 DEGREES :DIRB : |BROYD|= 0.130D-02 |PRATT|= 0.258D-02 ANGLE= 92.5 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5303384 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2328619 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233695 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785994 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438212 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.048 0.000 0.000 15.048 partial forces :FOR003: 3.ATOM 87.987 0.000 0.000 -87.987 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.048 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.987 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.048000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.987000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42220E+00 :EFG001: EFG = 0.22292 *10**21 V / m**2 V20 TOT/SRF= 0.19305 0.02191 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11146 0.00000 0.00000 -0.11146 0.00000 0.00000 0.00000 -0.11146 0.00000 0.00000 -0.11146 0.00000 0.00000 0.00000 0.22292 0.00000 0.00000 0.22292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24299E+00 :EFG002: EFG = -2.17817 *10**21 V / m**2 V20 TOT/SRF= -1.88635 -0.01051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08908 0.00000 0.00000 1.08908 0.00000 0.00000 0.00000 1.08908 0.00000 0.00000 1.08908 0.00000 0.00000 0.00000 -2.17817 0.00000 0.00000 -2.17817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43318E+00 :EFG003: EFG = -1.12582 *10**21 V / m**2 V20 TOT/SRF= -0.97499 -0.02378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56291 0.00000 0.00000 0.56291 0.00000 0.00000 0.00000 0.56291 0.00000 0.00000 0.56291 0.00000 0.00000 0.00000 -1.12582 0.00000 0.00000 -1.12582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 96.407 0.000 0.000 96.407 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.969 0.000 0.000 -131.969 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121759E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218195E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218195E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881252E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881252E-02 :DEN : DENSITY INTEGRALS = -6085.370337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52210 -0.46015 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02724 0.52210 -0.54935 v5,v5c,v5x -1.21504 -0.46015 -0.75489 :VZERY:v0,v0c,v0x -0.70626 0.00000 -0.70626 v5,v5c,v5x -0.70626 0.00000 -0.70626 :VZERX:v0,v0c,v0x 0.00115 0.69830 -0.69715 v5,v5c,v5x 0.00115 0.69830 -0.69715 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5020 E(BOTTOM)= -3.529 E(TOP)= -3.475 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0990 E(BOTTOM)= -5.105 E(TOP)= -5.093 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0987477 -5.0987131 -3.5017541 -3.5017541 -3.4956617 :EIG00006: -3.4956617 -3.4939709 -3.4926366 -2.6565077 -2.6565077 :EIG00011: -2.6562885 -2.6562885 -2.6539964 -2.6537031 -1.2933000 :EIG00016: -1.2931156 -1.2926212 -1.2923493 -1.2921071 -1.2921071 :EIG00021: -1.2917619 -1.2917619 -1.2911883 -1.2911319 -0.3412347 :EIG00026: -0.1913177 0.0509341 0.1595852 0.2186518 0.2186518 :EIG00031: 0.2351349 0.3176626 0.3258894 0.3258894 0.3335798 :EIG00036: 0.3920780 0.4066300 0.4066300 0.4341057 0.5388393 :EIG00041: 0.6563006 0.6794144 0.6794144 0.7230134 0.7351400 :EIG00046: 0.8017495 0.8206464 0.8206464 0.9996364 1.0035478 :EIG00051: 1.0962273 1.1739975 1.1739975 1.2267057 1.2310637 :EIG00056: 1.3163588 1.3192030 1.3192030 1.5212881 1.5212881 :EIG00061: 1.5233588 1.5233588 1.5713504 1.6140382 1.6513731 :EIG00066: 1.6513731 1.6726422 1.7207950 1.7272552 1.8539952 :EIG00071: 1.9639896 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181394 0.243204 2.00000000 :BAN00031: 31 0.221652 0.267672 2.00000000 :BAN00032: 32 0.235208 0.333109 2.00000000 :BAN00033: 33 0.264804 0.333109 2.00000000 :BAN00034: 34 0.272566 0.346827 2.00000000 :BAN00035: 35 0.286623 0.375720 2.00000000 :BAN00036: 36 0.298549 0.392082 1.93047700 :BAN00037: 37 0.337314 0.422411 1.89742074 :BAN00038: 38 0.337733 0.429175 1.87150152 :BAN00039: 39 0.367958 0.523835 0.19639143 :BAN00040: 40 0.368528 0.554526 0.10420931 :BAN00041: 41 0.438767 0.662249 0.00000000 :BAN00042: 42 0.438813 0.679448 0.00000000 :BAN00043: 43 0.601118 0.820737 0.00000000 :BAN00044: 44 0.605363 0.839607 0.00000000 :BAN00045: 45 0.631301 0.911601 0.00000000 Energy to separate low and high energystates: -0.00633 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88654 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48173 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.239248 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2545 0.0254 2.1568 4.3521 0.0000 1.3217 1.2593 1.2116 2.4619 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2511 6.0960 -3.4402 0.0149 -0.5074 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2813 0.1779 0.4129 0.2126 6.2396 0.3236 0.0210 0.2625 :VZZ001: EFG INSIDE SPHERE 1 = 0.113504 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123347 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0022 1.1324 9.9773 0.0093 0.3877 0.7447 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6234 -0.2169 0.0792 -0.2013 9.9194 -1.2919 0.0002 -2.0326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3788 0.1361 1.0533 0.2168 0.0579 0.3037 0.0090 0.3218 :VZZ002: EFG INSIDE SPHERE 2 = -2.162134 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877294 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3764 6.3762 0.1071 0.0146 2.1459 4.2303 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1390 -4.7800 6.0408 -2.6360 0.0086 -0.2630 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2374 0.1903 0.3354 0.2213 0.0986 0.2553 0.0131 0.2584 :VZZ003: EFG INSIDE SPHERE 3 = -1.117706 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.339791838 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4880626392 = 26.2062387066 sum_i Sigma_oo(i)*n(i)/2= 82.122414908 *n/2= 82.1742415604 :EORB -0.6888556562 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398965720 Ry :2S 001: 2S -59.325632113 Ry :2PP001: 2P* -51.027628602 Ry :2P 001: 2P -50.110223574 Ry :3S 001: 3S -5.991119326 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.755 0.000 0.000 -81.755 :1S 002: 1S -804.518646541 Ry :2S 002: 2S -99.917469510 Ry :2PP002: 2P* -88.775777680 Ry :2P 002: 2P -86.433245546 Ry :3S 002: 3S -11.515355962 Ry :3PP002: 3P* -7.842888101 Ry :3P 002: 3P -7.528640048 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.272 0.000 0.000 44.272 :1S 003: 1S -91.802124682 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.066207 0.000000 14883.191342 14889.257550 :RTO002: 2 27.385595 0.000000 31233.449790 31260.835385 :RTO003: 3 71.074936 0.000000 1081.933141 1153.008077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5201552 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2386191 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1221448 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8772937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5303384 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2328619 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233695 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785994 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045601 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012055 :DIS : CHARGE DISTANCE ( 0.0045601 for atom 1 spin 1) 0.0023036 :BIG check (qbig,qrms,qtot) 0.152D-02 0.198D-02 0.230D-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 5.42097 DISTAN 0.0002276 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0009540 :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.662D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 1.0840 Expected 0.0445 Next 0.3446 All 1.0626 :INFO : Bounds 0.546D-01 0.200D+00 0.290D+00 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 6.620 RED 1.084 PRED 0.044 NEXT 0.345 :INFO : DMIXM and Projections 0.546D-01 0.345D+00 :DIRP : |BROYD|= 0.380D-02 |PRATT|= 0.351D-03 ANGLE= 75.7 DEGREES :DIRB : |BROYD|= 0.102D-01 |PRATT|= 0.259D-02 ANGLE= 84.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5297583 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335251 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232261 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783696 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438291 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.652 0.000 0.000 14.652 partial forces :FOR003: 3.ATOM 87.697 0.000 0.000 -87.697 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.652 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.697 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.652000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.697000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42275E+00 :EFG001: EFG = 0.11995 *10**21 V / m**2 V20 TOT/SRF= 0.10388 0.02241 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.05998 0.00000 0.00000 -0.05998 0.00000 0.00000 0.00000 -0.05998 0.00000 0.00000 -0.05998 0.00000 0.00000 0.00000 0.11995 0.00000 0.00000 0.11995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24301E+00 :EFG002: EFG = -2.17662 *10**21 V / m**2 V20 TOT/SRF= -1.88501 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08831 0.00000 0.00000 1.08831 0.00000 0.00000 0.00000 1.08831 0.00000 0.00000 1.08831 0.00000 0.00000 0.00000 -2.17662 0.00000 0.00000 -2.17662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12518 *10**21 V / m**2 V20 TOT/SRF= -0.97444 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56259 0.00000 0.00000 0.56259 0.00000 0.00000 0.00000 0.56259 0.00000 0.00000 0.56259 0.00000 0.00000 0.00000 -1.12518 0.00000 0.00000 -1.12518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 105.544 0.000 0.000 105.544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 135.706 0.000 0.000 -135.706 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121886E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121886E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219846E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219846E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885346E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885346E-02 :DEN : DENSITY INTEGRALS = -6085.372631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52142 -0.45946 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02782 0.52142 -0.54925 v5,v5c,v5x -1.21438 -0.45946 -0.75492 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69829 -0.69717 v5,v5c,v5x 0.00112 0.69829 -0.69717 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5015 E(BOTTOM)= -3.529 E(TOP)= -3.474 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989591 -5.0989244 -3.5012515 -3.5012515 -3.4951593 :EIG00006: -3.4951593 -3.4931472 -3.4918125 -2.6567126 -2.6567126 :EIG00011: -2.6564934 -2.6564934 -2.6541831 -2.6538896 -1.2935856 :EIG00016: -1.2934014 -1.2929069 -1.2926352 -1.2923855 -1.2923855 :EIG00021: -1.2920405 -1.2920405 -1.2914664 -1.2914100 -0.3411333 :EIG00026: -0.1912838 0.0509717 0.1599964 0.2191485 0.2191485 :EIG00031: 0.2356280 0.3181343 0.3263243 0.3263243 0.3341674 :EIG00036: 0.3925592 0.4069286 0.4069286 0.4345765 0.5386605 :EIG00041: 0.6563116 0.6795151 0.6795151 0.7230473 0.7353219 :EIG00046: 0.8017751 0.8205475 0.8205475 0.9996708 1.0034974 :EIG00051: 1.0962669 1.1741005 1.1741005 1.2264962 1.2309220 :EIG00056: 1.3163229 1.3191772 1.3191772 1.5213095 1.5213095 :EIG00061: 1.5231974 1.5231974 1.5712808 1.6142768 1.6513602 :EIG00066: 1.6513602 1.6726367 1.7209209 1.7274140 1.8539089 :EIG00071: 1.9639708 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181698 0.243566 2.00000000 :BAN00031: 31 0.221958 0.268180 2.00000000 :BAN00032: 32 0.235568 0.333635 2.00000000 :BAN00033: 33 0.265172 0.333635 2.00000000 :BAN00034: 34 0.272996 0.347458 2.00000000 :BAN00035: 35 0.287168 0.376120 2.00000000 :BAN00036: 36 0.298636 0.392564 1.93040030 :BAN00037: 37 0.337917 0.422707 1.89704541 :BAN00038: 38 0.338303 0.429482 1.87113917 :BAN00039: 39 0.368613 0.523995 0.19664940 :BAN00040: 40 0.369180 0.554534 0.10476572 :BAN00041: 41 0.439161 0.662256 0.00000000 :BAN00042: 42 0.439204 0.679547 0.00000000 :BAN00043: 43 0.601219 0.820648 0.00000000 :BAN00044: 44 0.605428 0.839603 0.00000000 :BAN00045: 45 0.631309 0.911677 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88696 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234121 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5088 6.2497 0.0254 2.1568 4.3519 0.0000 1.3203 1.2592 1.2118 2.4583 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2510 6.0957 -3.4397 0.0148 -0.5075 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2815 0.1781 0.4130 0.2129 6.2348 0.3241 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.223348 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1335 9.9773 0.0093 0.3881 0.7454 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6237 -0.2168 0.0791 -0.2012 9.9194 -1.2922 0.0002 -2.0354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3786 0.1364 1.0544 0.2171 0.0579 0.3042 0.0090 0.3222 :VZZ002: EFG INSIDE SPHERE 2 = -2.159109 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878531 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1392 -4.7800 6.0409 -2.6361 0.0086 -0.2628 0.0015 -0.4345 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2378 0.1906 0.3359 0.2216 0.0987 0.2557 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.119967 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.331971360 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4880626392 = 26.2062387066 sum_i Sigma_oo(i)*n(i)/2= 82.122414908 *n/2= 82.1742415604 :EORB -0.6888556562 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398398277 Ry :2S 001: 2S -59.325126394 Ry :2PP001: 2P* -51.027119454 Ry :2P 001: 2P -50.109714661 Ry :3S 001: 3S -5.990513133 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 87.043 0.000 0.000 -87.043 :1S 002: 1S -804.519332170 Ry :2S 002: 2S -99.918059951 Ry :2PP002: 2P* -88.776386293 Ry :2P 002: 2P -86.433851847 Ry :3S 002: 3S -11.515670736 Ry :3PP002: 3P* -7.843198020 Ry :3P 002: 3P -7.528944669 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.097 0.000 0.000 45.097 :1S 003: 1S -91.802087515 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.063294 0.000000 14883.196160 14889.259454 :RTO002: 2 27.390393 0.000000 31233.458800 31260.849193 :RTO003: 3 71.065427 0.000000 1081.932520 1152.997947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5254027 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2334912 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234118 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5297583 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335251 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232261 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783696 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012320 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006279 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005667 :DIS : CHARGE DISTANCE ( 0.0012320 for atom 1 spin 1) 0.0008089 :BIG check (qbig,qrms,qtot) 0.411D-03 0.610D-03 0.809D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42118 DISTAN 0.0001924 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0003155 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.628D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.6418 Expected 0.3446 Next 0.9594 All 0.3455 :INFO : Bounds 0.109D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 6.280 RED 0.642 PRED 0.345 NEXT 0.959 :INFO : DMIXM and Projections 0.104D+00 0.959D+00 :DIRP : |BROYD|= 0.190D-02 |PRATT|= 0.537D-03 ANGLE= 41.1 DEGREES :DIRB : |BROYD|= 0.308D-02 |PRATT|= 0.171D-02 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5297051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335092 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232287 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784096 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437115 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.501 0.000 0.000 18.501 partial forces :FOR003: 3.ATOM 90.609 0.000 0.000 -90.609 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.501 partial forces :FCA003: 3.ATOM 0.000 0.000 -90.609 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.501000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -90.609000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42269E+00 :EFG001: EFG = 0.14206 *10**21 V / m**2 V20 TOT/SRF= 0.12302 0.02235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07103 0.00000 0.00000 -0.07103 0.00000 0.00000 0.00000 -0.07103 0.00000 0.00000 -0.07103 0.00000 0.00000 0.00000 0.14206 0.00000 0.00000 0.14206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24300E+00 :EFG002: EFG = -2.16773 *10**21 V / m**2 V20 TOT/SRF= -1.87731 -0.01052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08386 0.00000 0.00000 1.08386 0.00000 0.00000 0.00000 1.08386 0.00000 0.00000 1.08386 0.00000 0.00000 0.00000 -2.16773 0.00000 0.00000 -2.16773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43294E+00 :EFG003: EFG = -1.12537 *10**21 V / m**2 V20 TOT/SRF= -0.97460 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56268 0.00000 0.00000 0.56268 0.00000 0.00000 0.00000 0.56268 0.00000 0.00000 0.56268 0.00000 0.00000 0.00000 -1.12537 0.00000 0.00000 -1.12537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 105.768 0.000 0.000 105.768 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 135.408 0.000 0.000 -135.408 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123798E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123798E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219840E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219840E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885103E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885103E-02 :DEN : DENSITY INTEGRALS = -6085.379087 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52147 -0.45950 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52147 -0.54925 v5,v5c,v5x -1.21440 -0.45950 -0.75490 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69830 -0.69718 v5,v5c,v5x 0.00112 0.69830 -0.69718 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5015 E(BOTTOM)= -3.529 E(TOP)= -3.474 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989927 -5.0989581 -3.5012006 -3.5012006 -3.4951079 :EIG00006: -3.4951079 -3.4931300 -3.4917951 -2.6567501 -2.6567501 :EIG00011: -2.6565309 -2.6565309 -2.6542244 -2.6539310 -1.2935248 :EIG00016: -1.2933405 -1.2928458 -1.2925740 -1.2923312 -1.2923312 :EIG00021: -1.2919861 -1.2919861 -1.2914145 -1.2913582 -0.3411392 :EIG00026: -0.1912822 0.0509711 0.1599973 0.2191555 0.2191555 :EIG00031: 0.2356516 0.3181486 0.3263341 0.3263341 0.3341800 :EIG00036: 0.3925986 0.4069344 0.4069344 0.4346218 0.5386686 :EIG00041: 0.6563117 0.6795347 0.6795347 0.7230657 0.7353383 :EIG00046: 0.8017836 0.8205572 0.8205572 0.9996782 1.0035065 :EIG00051: 1.0962760 1.1740949 1.1740949 1.2265214 1.2309289 :EIG00056: 1.3163305 1.3191881 1.3191881 1.5213106 1.5213106 :EIG00061: 1.5232114 1.5232114 1.5712891 1.6142607 1.6513736 :EIG00066: 1.6513736 1.6726483 1.7209326 1.7274008 1.8539143 :EIG00071: 1.9639850 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181691 0.243575 2.00000000 :BAN00031: 31 0.221966 0.268193 2.00000000 :BAN00032: 32 0.235562 0.333647 2.00000000 :BAN00033: 33 0.265170 0.333647 2.00000000 :BAN00034: 34 0.273006 0.347473 2.00000000 :BAN00035: 35 0.287183 0.376122 2.00000000 :BAN00036: 36 0.298651 0.392603 1.93039997 :BAN00037: 37 0.337934 0.422707 1.89701445 :BAN00038: 38 0.338325 0.429479 1.87109111 :BAN00039: 39 0.368633 0.524009 0.19669446 :BAN00040: 40 0.369200 0.554539 0.10480000 :BAN00041: 41 0.439190 0.662257 0.00000000 :BAN00042: 42 0.439233 0.679566 0.00000000 :BAN00043: 43 0.601240 0.820662 0.00000000 :BAN00044: 44 0.605451 0.839612 0.00000000 :BAN00045: 45 0.631330 0.911682 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88698 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48200 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236578 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2523 0.0254 2.1570 4.3517 0.0000 1.3174 1.2585 1.2192 2.4573 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1606 -0.2519 6.0945 -3.4404 0.0151 -0.5011 0.0044 -0.6598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2834 0.1778 0.4142 0.2125 6.2372 0.3242 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.487117 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123690 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1326 9.9773 0.0093 0.3879 0.7446 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6365 -0.2161 0.0754 -0.2024 9.9194 -1.2921 0.0002 -2.0341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3659 0.1375 1.0572 0.2168 0.0579 0.3045 0.0090 0.3223 :VZZ002: EFG INSIDE SPHERE 2 = -2.199320 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878245 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1356 -4.7877 6.0413 -2.6360 0.0087 -0.2616 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1893 0.3353 0.2219 0.0986 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.118887 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.329051047 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.363158693 = 26.1895883487 sum_i Sigma_oo(i)*n(i)/2= 82.0176911497 *n/2= 82.0453772902 :EORB -0.688273499252 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398336135 Ry :2S 001: 2S -59.325035850 Ry :2PP001: 2P* -51.027031291 Ry :2P 001: 2P -50.109626310 Ry :3S 001: 3S -5.990468309 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 87.292 0.000 0.000 -87.292 :1S 002: 1S -804.519163126 Ry :2S 002: 2S -99.917920871 Ry :2PP002: 2P* -88.776241636 Ry :2P 002: 2P -86.433707895 Ry :3S 002: 3S -11.515606825 Ry :3PP002: 3P* -7.843135176 Ry :3P 002: 3P -7.528883121 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.075 0.000 0.000 45.075 :1S 003: 1S -91.802235152 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062076 0.000000 14883.193350 14889.255425 :RTO002: 2 27.392124 0.000000 31233.456361 31260.848485 :RTO003: 3 71.067090 0.000000 1081.932848 1152.999937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5229066 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2359490 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1224884 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782446 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5297051 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335092 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232287 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784096 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010149 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003787 :DIS : CHARGE DISTANCE ( 0.0038103 for atom 1 spin 1) 0.0017346 :BIG check (qbig,qrms,qtot) 0.127D-02 0.162D-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 5.42129 DISTAN 0.0003157 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0009344 :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Dynamic rescale 0.629D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 2.3942 Expected 0.9594 Next 0.2688 All 2.8580 :INFO : Bounds 0.521D-01 0.200D+00 0.372D+00 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 6.292 RED 2.394 PRED 0.959 NEXT 0.269 :INFO : DMIXM and Projections 0.521D-01 0.269D+00 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.441D-03 ANGLE= 91.9 DEGREES :DIRB : |BROYD|= 0.230D-02 |PRATT|= 0.244D-02 ANGLE= 121.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5297756 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2334558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232562 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434848 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.476 0.000 0.000 18.476 partial forces :FOR003: 3.ATOM 90.333 0.000 0.000 -90.333 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.476 partial forces :FCA003: 3.ATOM 0.000 0.000 -90.333 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.476000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -90.333000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42270E+00 :EFG001: EFG = 0.12502 *10**21 V / m**2 V20 TOT/SRF= 0.10827 0.02233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06251 0.00000 0.00000 -0.06251 0.00000 0.00000 0.00000 -0.06251 0.00000 0.00000 -0.06251 0.00000 0.00000 0.00000 0.12502 0.00000 0.00000 0.12502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24301E+00 :EFG002: EFG = -2.17141 *10**21 V / m**2 V20 TOT/SRF= -1.88050 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08571 0.00000 0.00000 1.08571 0.00000 0.00000 0.00000 1.08571 0.00000 0.00000 1.08571 0.00000 0.00000 0.00000 -2.17141 0.00000 0.00000 -2.17141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43294E+00 :EFG003: EFG = -1.12504 *10**21 V / m**2 V20 TOT/SRF= -0.97431 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56252 0.00000 0.00000 0.56252 0.00000 0.00000 0.00000 0.56252 0.00000 0.00000 0.56252 0.00000 0.00000 0.00000 -1.12504 0.00000 0.00000 -1.12504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 105.364 0.000 0.000 105.364 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 135.538 0.000 0.000 -135.538 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220531E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220531E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884816E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884816E-02 :DEN : DENSITY INTEGRALS = -6085.372533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52147 -0.45955 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52147 -0.54925 v5,v5c,v5x -1.21445 -0.45955 -0.75490 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69830 -0.69718 v5,v5c,v5x 0.00112 0.69830 -0.69718 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5015 E(BOTTOM)= -3.529 E(TOP)= -3.474 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989504 -5.0989157 -3.5013429 -3.5013429 -3.4952510 :EIG00006: -3.4952510 -3.4932357 -3.4919010 -2.6567046 -2.6567046 :EIG00011: -2.6564854 -2.6564854 -2.6541787 -2.6538853 -1.2935177 :EIG00016: -1.2933335 -1.2928389 -1.2925670 -1.2923225 -1.2923225 :EIG00021: -1.2919775 -1.2919775 -1.2914051 -1.2913487 -0.3411394 :EIG00026: -0.1912802 0.0509602 0.1599346 0.2190930 0.2190930 :EIG00031: 0.2355471 0.3180787 0.3262749 0.3262749 0.3341024 :EIG00036: 0.3924712 0.4068945 0.4068945 0.4344884 0.5386727 :EIG00041: 0.6563143 0.6795047 0.6795047 0.7230421 0.7352908 :EIG00046: 0.8017811 0.8205495 0.8205495 0.9996633 1.0034913 :EIG00051: 1.0962584 1.1740913 1.1740913 1.2265160 1.2309310 :EIG00056: 1.3163337 1.3191816 1.3191816 1.5213059 1.5213059 :EIG00061: 1.5232057 1.5232057 1.5712845 1.6142541 1.6513576 :EIG00066: 1.6513576 1.6726385 1.7208976 1.7274026 1.8539084 :EIG00071: 1.9639685 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181658 0.243518 2.00000000 :BAN00031: 31 0.221924 0.268113 2.00000000 :BAN00032: 32 0.235526 0.333574 2.00000000 :BAN00033: 33 0.265127 0.333574 2.00000000 :BAN00034: 34 0.272940 0.347384 2.00000000 :BAN00035: 35 0.287096 0.376076 2.00000000 :BAN00036: 36 0.298616 0.392476 1.93041814 :BAN00037: 37 0.337834 0.422675 1.89713409 :BAN00038: 38 0.338220 0.429450 1.87124957 :BAN00039: 39 0.368533 0.523971 0.19651918 :BAN00040: 40 0.369100 0.554525 0.10467902 :BAN00041: 41 0.439102 0.662258 0.00000000 :BAN00042: 42 0.439145 0.679537 0.00000000 :BAN00043: 43 0.601201 0.820655 0.00000000 :BAN00044: 44 0.605415 0.839601 0.00000000 :BAN00045: 45 0.631295 0.911666 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88689 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48191 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.237383 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5086 6.2532 0.0254 2.1570 4.3516 0.0000 1.3175 1.2588 1.2194 2.4576 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2519 6.0945 -3.4405 0.0151 -0.5010 0.0044 -0.6598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2834 0.1777 0.4141 0.2124 6.2380 0.3241 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.496683 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123461 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1324 9.9773 0.0093 0.3879 0.7445 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6365 -0.2161 0.0754 -0.2024 9.9194 -1.2921 0.0002 -2.0341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3659 0.1375 1.0570 0.2167 0.0579 0.3044 0.0090 0.3222 :VZZ002: EFG INSIDE SPHERE 2 = -2.199165 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878105 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3765 0.1073 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1356 -4.7877 6.0413 -2.6360 0.0087 -0.2616 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1893 0.3352 0.2218 0.0986 0.2561 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118641 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.331210176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.363158693 = 26.1895883487 sum_i Sigma_oo(i)*n(i)/2= 82.0176911497 *n/2= 82.0453772902 :EORB -0.688273499252 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398565411 Ry :2S 001: 2S -59.325256144 Ry :2PP001: 2P* -51.027254011 Ry :2P 001: 2P -50.109848789 Ry :3S 001: 3S -5.990604853 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 87.010 0.000 0.000 -87.010 :1S 002: 1S -804.519174959 Ry :2S 002: 2S -99.917926318 Ry :2PP002: 2P* -88.776248242 Ry :2P 002: 2P -86.433714354 Ry :3S 002: 3S -11.515599222 Ry :3PP002: 3P* -7.843127475 Ry :3P 002: 3P -7.528875218 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.081 0.000 0.000 45.081 :1S 003: 1S -91.802122978 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061964 0.000000 14883.196639 14889.258603 :RTO002: 2 27.391283 0.000000 31233.456858 31260.848141 :RTO003: 3 71.064955 0.000000 1081.932680 1152.997635 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5220335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2367538 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1222594 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5297756 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2334558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232562 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0046843 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012425 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006209 :DIS : CHARGE DISTANCE ( 0.0046843 for atom 1 spin 1) 0.0021825 :BIG check (qbig,qrms,qtot) 0.156D-02 0.199D-02 0.218D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42122 DISTAN 0.0003361 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0011132 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.628D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 1.1299 Expected 0.2688 Next 0.1213 All 1.1875 :INFO : Bounds 0.439D-01 0.200D+00 0.824D+00 0.439D-01 :DIRM : MEMORY 8/8 RESCALE 6.282 RED 1.130 PRED 0.269 NEXT 0.121 :INFO : DMIXM and Projections 0.439D-01 0.121D+00 :DIRP : |BROYD|= 0.175D-02 |PRATT|= 0.395D-03 ANGLE= 38.5 DEGREES :DIRB : |BROYD|= 0.562D-02 |PRATT|= 0.244D-02 ANGLE= 46.6 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5296883 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2334477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232726 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784356 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435042 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.354 0.000 0.000 18.354 partial forces :FOR003: 3.ATOM 90.457 0.000 0.000 -90.457 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.354 partial forces :FCA003: 3.ATOM 0.000 0.000 -90.457 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.354000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -90.457000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42257E+00 :EFG001: EFG = 0.16372 *10**21 V / m**2 V20 TOT/SRF= 0.14179 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08186 0.00000 0.00000 -0.08186 0.00000 0.00000 0.00000 -0.08186 0.00000 0.00000 -0.08186 0.00000 0.00000 0.00000 0.16372 0.00000 0.00000 0.16372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24299E+00 :EFG002: EFG = -2.17393 *10**21 V / m**2 V20 TOT/SRF= -1.88268 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08696 0.00000 0.00000 1.08696 0.00000 0.00000 0.00000 1.08696 0.00000 0.00000 1.08696 0.00000 0.00000 0.00000 -2.17393 0.00000 0.00000 -2.17393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12530 *10**21 V / m**2 V20 TOT/SRF= -0.97454 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56265 0.00000 0.00000 0.56265 0.00000 0.00000 0.00000 0.56265 0.00000 0.00000 0.56265 0.00000 0.00000 0.00000 -1.12530 0.00000 0.00000 -1.12530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.758 0.000 0.000 101.758 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.355 0.000 0.000 -134.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123203E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123203E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219440E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219440E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884194E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884194E-02 :DEN : DENSITY INTEGRALS = -6085.387943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52162 -0.45959 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52162 -0.54927 v5,v5c,v5x -1.21450 -0.45959 -0.75491 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00113 0.69828 -0.69716 v5,v5c,v5x 0.00113 0.69828 -0.69716 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5015 E(BOTTOM)= -3.529 E(TOP)= -3.474 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989984 -5.0989638 -3.5011846 -3.5011846 -3.4950914 :EIG00006: -3.4950914 -3.4931819 -3.4918470 -2.6567605 -2.6567605 :EIG00011: -2.6565414 -2.6565414 -2.6542380 -2.6539447 -1.2934234 :EIG00016: -1.2932390 -1.2927446 -1.2924727 -1.2922261 -1.2922261 :EIG00021: -1.2918810 -1.2918810 -1.2913074 -1.2912510 -0.3411594 :EIG00026: -0.1912889 0.0509831 0.1599643 0.2191114 0.2191114 :EIG00031: 0.2356360 0.3181283 0.3263008 0.3263008 0.3341408 :EIG00036: 0.3926032 0.4069093 0.4069093 0.4346352 0.5387207 :EIG00041: 0.6563082 0.6795442 0.6795442 0.7230821 0.7353318 :EIG00046: 0.8017757 0.8205892 0.8205892 0.9996845 1.0035259 :EIG00051: 1.0962858 1.1740693 1.1740693 1.2265668 1.2309702 :EIG00056: 1.3163287 1.3191984 1.3191984 1.5213042 1.5213042 :EIG00061: 1.5232591 1.5232591 1.5713131 1.6142115 1.6513874 :EIG00066: 1.6513874 1.6726567 1.7209352 1.7273612 1.8539392 :EIG00071: 1.9640026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181651 0.243557 2.00000000 :BAN00031: 31 0.221940 0.268166 2.00000000 :BAN00032: 32 0.235518 0.333607 2.00000000 :BAN00033: 33 0.265137 0.333607 2.00000000 :BAN00034: 34 0.272980 0.347432 2.00000000 :BAN00035: 35 0.287155 0.376090 2.00000000 :BAN00036: 36 0.298679 0.392607 1.93040453 :BAN00037: 37 0.337903 0.422673 1.89701058 :BAN00038: 38 0.338301 0.429439 1.87106767 :BAN00039: 39 0.368594 0.524017 0.19673937 :BAN00040: 40 0.369161 0.554564 0.10477785 :BAN00041: 41 0.439195 0.662257 0.00000000 :BAN00042: 42 0.439238 0.679576 0.00000000 :BAN00043: 43 0.601251 0.820692 0.00000000 :BAN00044: 44 0.605469 0.839619 0.00000000 :BAN00045: 45 0.631361 0.911683 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88698 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48198 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236902 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2525 0.0254 2.1570 4.3517 0.0000 1.3175 1.2583 1.2190 2.4576 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2519 6.0945 -3.4403 0.0151 -0.5011 0.0044 -0.6598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2834 0.1778 0.4142 0.2125 6.2374 0.3242 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.465135 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123606 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1325 9.9773 0.0093 0.3879 0.7446 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6365 -0.2161 0.0754 -0.2024 9.9194 -1.2920 0.0002 -2.0335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3660 0.1375 1.0571 0.2167 0.0579 0.3044 0.0090 0.3223 :VZZ002: EFG INSIDE SPHERE 2 = -2.198255 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878139 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3765 0.1073 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1356 -4.7877 6.0413 -2.6360 0.0087 -0.2617 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1893 0.3352 0.2218 0.0986 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.118658 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.327757256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.363158693 = 26.1895883487 sum_i Sigma_oo(i)*n(i)/2= 82.0176911497 *n/2= 82.0453772902 :EORB -0.688273499252 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398261397 Ry :2S 001: 2S -59.324951958 Ry :2PP001: 2P* -51.026946176 Ry :2P 001: 2P -50.109541334 Ry :3S 001: 3S -5.990468509 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.977 0.000 0.000 -84.977 :1S 002: 1S -804.518917477 Ry :2S 002: 2S -99.917702325 Ry :2PP002: 2P* -88.776017456 Ry :2P 002: 2P -86.433484434 Ry :3S 002: 3S -11.515489760 Ry :3PP002: 3P* -7.843020119 Ry :3P 002: 3P -7.528770164 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.852 0.000 0.000 44.852 :1S 003: 1S -91.802368017 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062739 0.000000 14883.192504 14889.255243 :RTO002: 2 27.391528 0.000000 31233.453274 31260.844801 :RTO003: 3 71.067554 0.000000 1081.933247 1153.000802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5226407 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2362728 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1224034 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781386 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5296883 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2334477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232726 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784356 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009536 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003655 :DIS : CHARGE DISTANCE ( 0.0036037 for atom 1 spin 1) 0.0016409 :BIG check (qbig,qrms,qtot) 0.120D-02 0.153D-02 0.164D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42118 DISTAN 0.0002586 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0008713 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.622D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 0.7760 Expected 0.1213 Next 0.0848 All 0.7824 :INFO : Bounds 0.561D-01 0.200D+00 0.118D+01 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 6.216 RED 0.776 PRED 0.121 NEXT 0.085 :INFO : DMIXM and Projections 0.561D-01 0.848D-01 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.384D-03 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.349D-02 |PRATT|= 0.244D-02 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5295495 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2334830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233123 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784299 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434914 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.781 0.000 0.000 16.781 partial forces :FOR003: 3.ATOM 89.503 0.000 0.000 -89.503 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.781 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.503 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.781000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.503000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.19183 *10**21 V / m**2 V20 TOT/SRF= 0.16613 0.02235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09591 0.00000 0.00000 -0.09591 0.00000 0.00000 0.00000 -0.09591 0.00000 0.00000 -0.09591 0.00000 0.00000 0.00000 0.19183 0.00000 0.00000 0.19183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24298E+00 :EFG002: EFG = -2.17825 *10**21 V / m**2 V20 TOT/SRF= -1.88642 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08912 0.00000 0.00000 1.08912 0.00000 0.00000 0.00000 1.08912 0.00000 0.00000 1.08912 0.00000 0.00000 0.00000 -2.17825 0.00000 0.00000 -2.17825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12489 *10**21 V / m**2 V20 TOT/SRF= -0.97418 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56245 0.00000 0.00000 0.56245 0.00000 0.00000 0.00000 0.56245 0.00000 0.00000 0.56245 0.00000 0.00000 0.00000 -1.12489 0.00000 0.00000 -1.12489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.661 0.000 0.000 99.661 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.807 0.000 0.000 -133.807 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220118E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220118E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883920E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883920E-02 :DEN : DENSITY INTEGRALS = -6085.398116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52168 -0.45954 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52168 -0.54928 v5,v5c,v5x -1.21446 -0.45954 -0.75491 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00113 0.69827 -0.69714 v5,v5c,v5x 0.00113 0.69827 -0.69714 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5015 E(BOTTOM)= -3.529 E(TOP)= -3.474 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990000 -5.0989653 -3.5010731 -3.5010731 -3.4949792 :EIG00006: -3.4949792 -3.4931687 -3.4918338 -2.6567636 -2.6567636 :EIG00011: -2.6565445 -2.6565445 -2.6542422 -2.6539488 -1.2933406 :EIG00016: -1.2931563 -1.2926618 -1.2923899 -1.2921386 -1.2921386 :EIG00021: -1.2917935 -1.2917935 -1.2912182 -1.2911618 -0.3411601 :EIG00026: -0.1912877 0.0510059 0.1600130 0.2191318 0.2191318 :EIG00031: 0.2357224 0.3181507 0.3263244 0.3263244 0.3341560 :EIG00036: 0.3927102 0.4069251 0.4069251 0.4347488 0.5387486 :EIG00041: 0.6563126 0.6795636 0.6795636 0.7230925 0.7353687 :EIG00046: 0.8017608 0.8206171 0.8206171 0.9996958 1.0035480 :EIG00051: 1.0963021 1.1740646 1.1740646 1.2265855 1.2309939 :EIG00056: 1.3163234 1.3192103 1.3192103 1.5213059 1.5213059 :EIG00061: 1.5232917 1.5232917 1.5713318 1.6142037 1.6514030 :EIG00066: 1.6514030 1.6726588 1.7209653 1.7273446 1.8539556 :EIG00071: 1.9640176 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181669 0.243591 2.00000000 :BAN00031: 31 0.221955 0.268210 2.00000000 :BAN00032: 32 0.235526 0.333635 2.00000000 :BAN00033: 33 0.265158 0.333635 2.00000000 :BAN00034: 34 0.273016 0.347463 2.00000000 :BAN00035: 35 0.287201 0.376101 2.00000000 :BAN00036: 36 0.298719 0.392714 1.93038808 :BAN00037: 37 0.337959 0.422682 1.89688808 :BAN00038: 38 0.338369 0.429445 1.87087093 :BAN00039: 39 0.368636 0.524045 0.19699502 :BAN00040: 40 0.369203 0.554595 0.10485790 :BAN00041: 41 0.439250 0.662264 0.00000000 :BAN00042: 42 0.439293 0.679595 0.00000000 :BAN00043: 43 0.601278 0.820708 0.00000000 :BAN00044: 44 0.605494 0.839631 0.00000000 :BAN00045: 45 0.631403 0.911701 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88704 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236518 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2521 0.0254 2.1571 4.3517 0.0000 1.3177 1.2579 1.2187 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2519 6.0945 -3.4403 0.0151 -0.5011 0.0044 -0.6598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2835 0.1778 0.4143 0.2125 6.2369 0.3242 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.435239 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123692 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1326 9.9773 0.0093 0.3879 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6364 -0.2161 0.0754 -0.2024 9.9193 -1.2919 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3660 0.1375 1.0572 0.2168 0.0580 0.3045 0.0090 0.3223 :VZZ002: EFG INSIDE SPHERE 2 = -2.196503 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3765 0.1073 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1356 -4.7877 6.0413 -2.6360 0.0087 -0.2617 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1893 0.3353 0.2219 0.0986 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.118710 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.324266383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.363158693 = 26.1895883487 sum_i Sigma_oo(i)*n(i)/2= 82.0176911497 *n/2= 82.0453772902 :EORB -0.688273499252 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398243259 Ry :2S 001: 2S -59.324867914 Ry :2PP001: 2P* -51.026869180 Ry :2P 001: 2P -50.109463733 Ry :3S 001: 3S -5.990384620 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.765 0.000 0.000 -83.765 :1S 002: 1S -804.518715397 Ry :2S 002: 2S -99.917523600 Ry :2PP002: 2P* -88.775833977 Ry :2P 002: 2P -86.433301561 Ry :3S 002: 3S -11.515393287 Ry :3PP002: 3P* -7.842925247 Ry :3P 002: 3P -7.528676956 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.750 0.000 0.000 44.750 :1S 003: 1S -91.802399188 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062923 0.000000 14883.192366 14889.255288 :RTO002: 2 27.391486 0.000000 31233.450642 31260.842128 :RTO003: 3 71.067799 0.000000 1081.933347 1153.001146 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5231157 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2358884 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1224902 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781986 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5295495 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2334830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233123 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784299 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008058 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002418 :DIS : CHARGE DISTANCE ( 0.0029661 for atom 1 spin 1) 0.0013379 :BIG check (qbig,qrms,qtot) 0.989D-03 0.126D-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 5.42113 DISTAN 0.0002182 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0007394 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.613D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 0.8462 Expected 0.0848 Next 0.0824 All 0.8485 :INFO : Bounds 0.661D-01 0.200D+00 0.121D+01 0.661D-01 :DIRM : MEMORY 8/8 RESCALE 6.133 RED 0.846 PRED 0.085 NEXT 0.082 :INFO : DMIXM and Projections 0.661D-01 0.824D-01 :DIRP : |BROYD|= 0.486D-03 |PRATT|= 0.377D-03 ANGLE= 51.6 DEGREES :DIRB : |BROYD|= 0.185D-02 |PRATT|= 0.244D-02 ANGLE= 65.2 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5294593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335172 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784284 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434817 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.896 0.000 0.000 15.896 partial forces :FOR003: 3.ATOM 89.057 0.000 0.000 -89.057 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.896 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.057 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.896000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.057000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42252E+00 :EFG001: EFG = 0.20345 *10**21 V / m**2 V20 TOT/SRF= 0.17619 0.02239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10172 0.00000 0.00000 -0.10172 0.00000 0.00000 0.00000 -0.10172 0.00000 0.00000 -0.10172 0.00000 0.00000 0.00000 0.20345 0.00000 0.00000 0.20345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24298E+00 :EFG002: EFG = -2.17826 *10**21 V / m**2 V20 TOT/SRF= -1.88643 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08913 0.00000 0.00000 1.08913 0.00000 0.00000 0.00000 1.08913 0.00000 0.00000 1.08913 0.00000 0.00000 0.00000 -2.17826 0.00000 0.00000 -2.17826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43297E+00 :EFG003: EFG = -1.12454 *10**21 V / m**2 V20 TOT/SRF= -0.97388 -0.02400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56227 0.00000 0.00000 0.56227 0.00000 0.00000 0.00000 0.56227 0.00000 0.00000 0.56227 0.00000 0.00000 0.00000 -1.12454 0.00000 0.00000 -1.12454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.326 0.000 0.000 99.326 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.735 0.000 0.000 -133.735 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124898E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124898E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220792E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220792E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883791E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883791E-02 :DEN : DENSITY INTEGRALS = -6085.401066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52168 -0.45951 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52168 -0.54928 v5,v5c,v5x -1.21442 -0.45951 -0.75491 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00113 0.69827 -0.69714 v5,v5c,v5x 0.00113 0.69827 -0.69714 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5015 E(BOTTOM)= -3.529 E(TOP)= -3.474 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989836 -5.0989489 -3.5010345 -3.5010345 -3.4949404 :EIG00006: -3.4949404 -3.4931720 -3.4918370 -2.6567454 -2.6567454 :EIG00011: -2.6565263 -2.6565263 -2.6542249 -2.6539316 -1.2933140 :EIG00016: -1.2931296 -1.2926350 -1.2923631 -1.2921114 -1.2921114 :EIG00021: -1.2917662 -1.2917662 -1.2911911 -1.2911346 -0.3411592 :EIG00026: -0.1912874 0.0510113 0.1600341 0.2191402 0.2191402 :EIG00031: 0.2357582 0.3181538 0.3263331 0.3263331 0.3341577 :EIG00036: 0.3927498 0.4069311 0.4069311 0.4347913 0.5387518 :EIG00041: 0.6563137 0.6795675 0.6795675 0.7230913 0.7353815 :EIG00046: 0.8017541 0.8206238 0.8206238 0.9996966 1.0035523 :EIG00051: 1.0963057 1.1740646 1.1740646 1.2265869 1.2309961 :EIG00056: 1.3163212 1.3192134 1.3192134 1.5213062 1.5213062 :EIG00061: 1.5232981 1.5232981 1.5713343 1.6142042 1.6514056 :EIG00066: 1.6514056 1.6726564 1.7209755 1.7273405 1.8539564 :EIG00071: 1.9640202 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181678 0.243603 2.00000000 :BAN00031: 31 0.221961 0.268225 2.00000000 :BAN00032: 32 0.235532 0.333646 2.00000000 :BAN00033: 33 0.265166 0.333646 2.00000000 :BAN00034: 34 0.273029 0.347473 2.00000000 :BAN00035: 35 0.287218 0.376104 2.00000000 :BAN00036: 36 0.298727 0.392754 1.93038174 :BAN00037: 37 0.337978 0.422687 1.89683603 :BAN00038: 38 0.338394 0.429450 1.87078408 :BAN00039: 39 0.368650 0.524051 0.19710676 :BAN00040: 40 0.369217 0.554602 0.10489139 :BAN00041: 41 0.439265 0.662265 0.00000000 :BAN00042: 42 0.439308 0.679599 0.00000000 :BAN00043: 43 0.601285 0.820710 0.00000000 :BAN00044: 44 0.605499 0.839634 0.00000000 :BAN00045: 45 0.631415 0.911706 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88707 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236364 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2519 0.0254 2.1571 4.3517 0.0000 1.3177 1.2577 1.2186 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2519 6.0945 -3.4402 0.0151 -0.5011 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2835 0.1778 0.4143 0.2125 6.2368 0.3243 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.422713 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1326 9.9773 0.0093 0.3879 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6364 -0.2161 0.0754 -0.2024 9.9193 -1.2919 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3660 0.1375 1.0573 0.2168 0.0580 0.3045 0.0090 0.3223 :VZZ002: EFG INSIDE SPHERE 2 = -2.196149 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878228 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1356 -4.7877 6.0413 -2.6360 0.0087 -0.2617 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1893 0.3353 0.2219 0.0986 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.118732 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.322832404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.363158693 = 26.1895883487 sum_i Sigma_oo(i)*n(i)/2= 82.0176911497 *n/2= 82.0453772902 :EORB -0.688273499252 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398299328 Ry :2S 001: 2S -59.324879426 Ry :2PP001: 2P* -51.026886369 Ry :2P 001: 2P -50.109480417 Ry :3S 001: 3S -5.990359124 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.586 0.000 0.000 -83.586 :1S 002: 1S -804.518646008 Ry :2S 002: 2S -99.917463960 Ry :2PP002: 2P* -88.775772446 Ry :2P 002: 2P -86.433240269 Ry :3S 002: 3S -11.515362875 Ry :3PP002: 3P* -7.842895338 Ry :3P 002: 3P -7.528647607 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.749 0.000 0.000 44.749 :1S 003: 1S -91.802349964 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062901 0.000000 14883.193265 14889.256166 :RTO002: 2 27.391487 0.000000 31233.449722 31260.841209 :RTO003: 3 71.067075 0.000000 1081.933300 1153.000376 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5232972 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1225237 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782279 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5294593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335172 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233248 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784284 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027638 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007620 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002222 :DIS : CHARGE DISTANCE ( 0.0027638 for atom 1 spin 1) 0.0012493 :BIG check (qbig,qrms,qtot) 0.921D-03 0.117D-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 5.42111 DISTAN 0.0002060 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0006974 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.606D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.9437 Expected 0.0824 Next 0.0874 All 0.9433 :INFO : Bounds 0.701D-01 0.200D+00 0.114D+01 0.701D-01 :DIRM : MEMORY 8/8 RESCALE 6.058 RED 0.944 PRED 0.082 NEXT 0.087 :INFO : DMIXM and Projections 0.701D-01 0.874D-01 :DIRP : |BROYD|= 0.570D-03 |PRATT|= 0.373D-03 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.163D-02 |PRATT|= 0.244D-02 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5293915 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335455 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233071 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784516 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434778 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.740 0.000 0.000 15.740 partial forces :FOR003: 3.ATOM 88.986 0.000 0.000 -88.986 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.740 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.986 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.740000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.986000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42249E+00 :EFG001: EFG = 0.21859 *10**21 V / m**2 V20 TOT/SRF= 0.18930 0.02237 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10929 0.00000 0.00000 -0.10929 0.00000 0.00000 0.00000 -0.10929 0.00000 0.00000 -0.10929 0.00000 0.00000 0.00000 0.21859 0.00000 0.00000 0.21859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24297E+00 :EFG002: EFG = -2.17501 *10**21 V / m**2 V20 TOT/SRF= -1.88361 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08750 0.00000 0.00000 1.08750 0.00000 0.00000 0.00000 1.08750 0.00000 0.00000 1.08750 0.00000 0.00000 0.00000 -2.17501 0.00000 0.00000 -2.17501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12444 *10**21 V / m**2 V20 TOT/SRF= -0.97379 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56222 0.00000 0.00000 0.56222 0.00000 0.00000 0.00000 0.56222 0.00000 0.00000 0.56222 0.00000 0.00000 0.00000 -1.12444 0.00000 0.00000 -1.12444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.314 0.000 0.000 99.314 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.593 0.000 0.000 -133.593 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125436E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220639E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220639E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883519E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883519E-02 :DEN : DENSITY INTEGRALS = -6085.403077 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45951 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52171 -0.54928 v5,v5c,v5x -1.21440 -0.45951 -0.75490 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00113 0.69827 -0.69714 v5,v5c,v5x 0.00113 0.69827 -0.69714 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5015 E(BOTTOM)= -3.529 E(TOP)= -3.474 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989664 -5.0989317 -3.5009893 -3.5009893 -3.4948949 :EIG00006: -3.4948949 -3.4931696 -3.4918345 -2.6567264 -2.6567264 :EIG00011: -2.6565073 -2.6565073 -2.6542082 -2.6539149 -1.2933180 :EIG00016: -1.2931336 -1.2926389 -1.2923670 -1.2921184 -1.2921184 :EIG00021: -1.2917732 -1.2917732 -1.2911993 -1.2911428 -0.3411678 :EIG00026: -0.1912945 0.0510086 0.1600437 0.2191449 0.2191449 :EIG00031: 0.2357892 0.3181594 0.3263384 0.3263384 0.3341627 :EIG00036: 0.3927890 0.4069337 0.4069337 0.4348370 0.5387494 :EIG00041: 0.6563064 0.6795727 0.6795727 0.7230964 0.7353911 :EIG00046: 0.8017524 0.8206271 0.8206271 0.9996963 1.0035556 :EIG00051: 1.0963087 1.1740591 1.1740591 1.2265939 1.2309923 :EIG00056: 1.3163184 1.3192138 1.3192138 1.5213043 1.5213043 :EIG00061: 1.5233015 1.5233015 1.5713319 1.6141925 1.6514086 :EIG00066: 1.6514086 1.6726574 1.7209844 1.7273289 1.8539557 :EIG00071: 1.9640264 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181678 0.243609 2.00000000 :BAN00031: 31 0.221964 0.268238 2.00000000 :BAN00032: 32 0.235529 0.333653 2.00000000 :BAN00033: 33 0.265166 0.333653 2.00000000 :BAN00034: 34 0.273037 0.347482 2.00000000 :BAN00035: 35 0.287232 0.376103 2.00000000 :BAN00036: 36 0.298733 0.392793 1.93037992 :BAN00037: 37 0.337995 0.422686 1.89678804 :BAN00038: 38 0.338415 0.429448 1.87070269 :BAN00039: 39 0.368664 0.524056 0.19719838 :BAN00040: 40 0.369231 0.554602 0.10493097 :BAN00041: 41 0.439286 0.662259 0.00000000 :BAN00042: 42 0.439328 0.679604 0.00000000 :BAN00043: 43 0.601294 0.820713 0.00000000 :BAN00044: 44 0.605508 0.839636 0.00000000 :BAN00045: 45 0.631428 0.911704 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88709 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48207 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236195 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2517 0.0254 2.1571 4.3518 0.0000 1.3178 1.2575 1.2185 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2519 6.0945 -3.4402 0.0151 -0.5011 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2835 0.1778 0.4143 0.2125 6.2366 0.3243 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.410277 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123790 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1327 9.9773 0.0093 0.3880 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6364 -0.2161 0.0754 -0.2024 9.9193 -1.2919 0.0002 -2.0332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3660 0.1375 1.0573 0.2168 0.0580 0.3045 0.0090 0.3223 :VZZ002: EFG INSIDE SPHERE 2 = -2.196903 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878242 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1356 -4.7877 6.0413 -2.6360 0.0087 -0.2617 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1893 0.3353 0.2219 0.0986 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.118737 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.322098003 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.363158693 = 26.1895883487 sum_i Sigma_oo(i)*n(i)/2= 82.0176911497 *n/2= 82.0453772902 :EORB -0.688273499252 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398263627 Ry :2S 001: 2S -59.324830662 Ry :2PP001: 2P* -51.026838910 Ry :2P 001: 2P -50.109432846 Ry :3S 001: 3S -5.990325621 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.624 0.000 0.000 -83.624 :1S 002: 1S -804.518628189 Ry :2S 002: 2S -99.917453913 Ry :2PP002: 2P* -88.775761024 Ry :2P 002: 2P -86.433229020 Ry :3S 002: 3S -11.515368106 Ry :3PP002: 3P* -7.842900673 Ry :3P 002: 3P -7.528653170 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.737 0.000 0.000 44.737 :1S 003: 1S -91.802320388 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.063042 0.000000 14883.192940 14889.255982 :RTO002: 2 27.391797 0.000000 31233.449282 31260.841079 :RTO003: 3 71.066362 0.000000 1081.933343 1152.999704 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5234809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1225878 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782416 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5293915 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335455 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233071 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784516 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006840 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002634 :DIS : CHARGE DISTANCE ( 0.0024797 for atom 1 spin 1) 0.0011424 :BIG check (qbig,qrms,qtot) 0.827D-03 0.106D-02 0.114D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42111 DISTAN 0.0001880 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0006308 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.599D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.9085 Expected 0.0874 Next 0.0974 All 0.9046 :INFO : Bounds 0.775D-01 0.200D+00 0.103D+01 0.775D-01 :DIRM : MEMORY 8/8 RESCALE 5.988 RED 0.908 PRED 0.087 NEXT 0.097 :INFO : DMIXM and Projections 0.775D-01 0.974D-01 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.372D-03 ANGLE= 136.4 DEGREES :DIRB : |BROYD|= 0.568D-03 |PRATT|= 0.244D-02 ANGLE= 137.7 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5294077 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335382 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233129 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784450 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434733 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.690 0.000 0.000 15.690 partial forces :FOR003: 3.ATOM 88.856 0.000 0.000 -88.856 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.690 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.856 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.690000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.856000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42250E+00 :EFG001: EFG = 0.21349 *10**21 V / m**2 V20 TOT/SRF= 0.18489 0.02237 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10675 0.00000 0.00000 -0.10675 0.00000 0.00000 0.00000 -0.10675 0.00000 0.00000 -0.10675 0.00000 0.00000 0.00000 0.21349 0.00000 0.00000 0.21349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24297E+00 :EFG002: EFG = -2.17561 *10**21 V / m**2 V20 TOT/SRF= -1.88413 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08780 0.00000 0.00000 1.08780 0.00000 0.00000 0.00000 1.08780 0.00000 0.00000 1.08780 0.00000 0.00000 0.00000 -2.17561 0.00000 0.00000 -2.17561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12446 *10**21 V / m**2 V20 TOT/SRF= -0.97381 -0.02397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56223 0.00000 0.00000 0.56223 0.00000 0.00000 0.00000 0.56223 0.00000 0.00000 0.56223 0.00000 0.00000 0.00000 -1.12446 0.00000 0.00000 -1.12446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.360 0.000 0.000 99.360 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.650 0.000 0.000 -133.650 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125336E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125336E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220749E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220749E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883627E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883627E-02 :DEN : DENSITY INTEGRALS = -6085.402725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45951 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52170 -0.54928 v5,v5c,v5x -1.21441 -0.45951 -0.75490 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69827 -0.69714 v5,v5c,v5x 0.00113 0.69827 -0.69714 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5015 E(BOTTOM)= -3.529 E(TOP)= -3.474 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989702 -5.0989355 -3.5010037 -3.5010037 -3.4949094 :EIG00006: -3.4949094 -3.4931680 -3.4918330 -2.6567306 -2.6567306 :EIG00011: -2.6565114 -2.6565114 -2.6542116 -2.6539183 -1.2933144 :EIG00016: -1.2931300 -1.2926352 -1.2923633 -1.2921139 -1.2921139 :EIG00021: -1.2917688 -1.2917688 -1.2911946 -1.2911381 -0.3411649 :EIG00026: -0.1912920 0.0510093 0.1600406 0.2191443 0.2191443 :EIG00031: 0.2357792 0.3181586 0.3263375 0.3263375 0.3341624 :EIG00036: 0.3927763 0.4069334 0.4069334 0.4348221 0.5387497 :EIG00041: 0.6563089 0.6795715 0.6795715 0.7230949 0.7353881 :EIG00046: 0.8017532 0.8206256 0.8206256 0.9996965 1.0035542 :EIG00051: 1.0963076 1.1740609 1.1740609 1.2265913 1.2309932 :EIG00056: 1.3163193 1.3192138 1.3192138 1.5213047 1.5213047 :EIG00061: 1.5232999 1.5232999 1.5713326 1.6141966 1.6514075 :EIG00066: 1.6514075 1.6726570 1.7209815 1.7273329 1.8539556 :EIG00071: 1.9640242 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181678 0.243608 2.00000000 :BAN00031: 31 0.221964 0.268234 2.00000000 :BAN00032: 32 0.235530 0.333652 2.00000000 :BAN00033: 33 0.265167 0.333652 2.00000000 :BAN00034: 34 0.273035 0.347480 2.00000000 :BAN00035: 35 0.287228 0.376104 2.00000000 :BAN00036: 36 0.298732 0.392781 1.93038059 :BAN00037: 37 0.337991 0.422687 1.89680446 :BAN00038: 38 0.338409 0.429449 1.87073103 :BAN00039: 39 0.368661 0.524055 0.19716532 :BAN00040: 40 0.369228 0.554602 0.10491861 :BAN00041: 41 0.439280 0.662261 0.00000000 :BAN00042: 42 0.439322 0.679603 0.00000000 :BAN00043: 43 0.601291 0.820712 0.00000000 :BAN00044: 44 0.605505 0.839635 0.00000000 :BAN00045: 45 0.631424 0.911705 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88708 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48206 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236242 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2518 0.0254 2.1571 4.3518 0.0000 1.3178 1.2576 1.2186 2.4579 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1607 -0.2519 6.0945 -3.4402 0.0151 -0.5011 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2835 0.1778 0.4143 0.2125 6.2366 0.3243 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.414987 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123770 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1327 9.9773 0.0093 0.3880 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6364 -0.2161 0.0754 -0.2024 9.9193 -1.2919 0.0002 -2.0332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3660 0.1375 1.0573 0.2168 0.0580 0.3045 0.0090 0.3223 :VZZ002: EFG INSIDE SPHERE 2 = -2.196696 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878239 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1356 -4.7877 6.0413 -2.6360 0.0087 -0.2617 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1893 0.3353 0.2219 0.0986 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.118741 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.322235922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.363158693 = 26.1895883487 sum_i Sigma_oo(i)*n(i)/2= 82.0176911497 *n/2= 82.0453772902 :EORB -0.688273499252 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398274198 Ry :2S 001: 2S -59.324845616 Ry :2PP001: 2P* -51.026853439 Ry :2P 001: 2P -50.109447411 Ry :3S 001: 3S -5.990335517 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.644 0.000 0.000 -83.644 :1S 002: 1S -804.518627311 Ry :2S 002: 2S -99.917451719 Ry :2PP002: 2P* -88.775759050 Ry :2P 002: 2P -86.433227018 Ry :3S 002: 3S -11.515363938 Ry :3PP002: 3P* -7.842896507 Ry :3P 002: 3P -7.528648981 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.746 0.000 0.000 44.746 :1S 003: 1S -91.802323874 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062996 0.000000 14883.193063 14889.256059 :RTO002: 2 27.391685 0.000000 31233.449342 31260.841027 :RTO003: 3 71.066510 0.000000 1081.933321 1152.999831 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5234314 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2356126 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1225674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5294077 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335382 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233129 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784450 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025656 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007080 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002548 :DIS : CHARGE DISTANCE ( 0.0025656 for atom 1 spin 1) 0.0011761 :BIG check (qbig,qrms,qtot) 0.855D-03 0.109D-02 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 5.42111 DISTAN 0.0001945 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0006521 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.592D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 1.0343 Expected 0.0974 Next 0.0714 All 1.0339 :INFO : Bounds 0.749D-01 0.200D+00 0.140D+01 0.749D-01 :DIRM : MEMORY 8/8 RESCALE 5.918 RED 1.034 PRED 0.097 NEXT 0.071 :INFO : DMIXM and Projections 0.749D-01 0.714D-01 :DIRP : |BROYD|= 0.204D-02 |PRATT|= 0.368D-03 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.740D-02 |PRATT|= 0.244D-02 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5292571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2336382 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232669 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784664 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.716 0.000 0.000 15.716 partial forces :FOR003: 3.ATOM 88.904 0.000 0.000 -88.904 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.716 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.904 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.716000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.904000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.26683 *10**21 V / m**2 V20 TOT/SRF= 0.23108 0.02235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13341 0.00000 0.00000 -0.13341 0.00000 0.00000 0.00000 -0.13341 0.00000 0.00000 -0.13341 0.00000 0.00000 0.00000 0.26683 0.00000 0.00000 0.26683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.18179 *10**21 V / m**2 V20 TOT/SRF= -1.88949 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09089 0.00000 0.00000 1.09089 0.00000 0.00000 0.00000 1.09089 0.00000 0.00000 1.09089 0.00000 0.00000 0.00000 -2.18179 0.00000 0.00000 -2.18179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12405 *10**21 V / m**2 V20 TOT/SRF= -0.97345 -0.02388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56202 0.00000 0.00000 0.56202 0.00000 0.00000 0.00000 0.56202 0.00000 0.00000 0.56202 0.00000 0.00000 0.00000 -1.12405 0.00000 0.00000 -1.12405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.823 0.000 0.000 97.823 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.995 0.000 0.000 -132.995 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218977E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218977E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882308E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882308E-02 :DEN : DENSITY INTEGRALS = -6085.403597 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52178 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02752 0.52178 -0.54930 v5,v5c,v5x -1.21433 -0.45945 -0.75489 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00114 0.69826 -0.69712 v5,v5c,v5x 0.00114 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5010 E(BOTTOM)= -3.528 E(TOP)= -3.474 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989777 -5.0989430 -3.5008036 -3.5008036 -3.4947092 :EIG00006: -3.4947092 -3.4931753 -3.4918404 -2.6567385 -2.6567385 :EIG00011: -2.6565194 -2.6565194 -2.6542249 -2.6539316 -1.2933830 :EIG00016: -1.2931986 -1.2927043 -1.2924324 -1.2921834 -1.2921834 :EIG00021: -1.2918383 -1.2918383 -1.2912641 -1.2912076 -0.3411887 :EIG00026: -0.1913182 0.0510164 0.1601134 0.2191702 0.2191702 :EIG00031: 0.2359374 0.3181815 0.3263648 0.3263648 0.3341812 :EIG00036: 0.3929635 0.4069508 0.4069508 0.4350346 0.5387527 :EIG00041: 0.6562845 0.6795862 0.6795862 0.7231079 0.7354373 :EIG00046: 0.8017382 0.8206510 0.8206510 0.9996989 1.0035769 :EIG00051: 1.0963276 1.1740487 1.1740487 1.2266143 1.2309895 :EIG00056: 1.3163060 1.3192139 1.3192139 1.5213064 1.5213064 :EIG00061: 1.5233235 1.5233235 1.5713293 1.6141662 1.6514221 :EIG00066: 1.6514221 1.6726609 1.7210291 1.7272942 1.8539601 :EIG00071: 1.9640517 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181700 0.243649 2.00000000 :BAN00031: 31 0.221982 0.268302 2.00000000 :BAN00032: 32 0.235537 0.333688 2.00000000 :BAN00033: 33 0.265188 0.333688 2.00000000 :BAN00034: 34 0.273085 0.347523 2.00000000 :BAN00035: 35 0.287302 0.376107 2.00000000 :BAN00036: 36 0.298765 0.392968 1.93037008 :BAN00037: 37 0.338076 0.422693 1.89656172 :BAN00038: 38 0.338518 0.429450 1.87031821 :BAN00039: 39 0.368722 0.524082 0.19765925 :BAN00040: 40 0.369289 0.554619 0.10509075 :BAN00041: 41 0.439367 0.662241 0.00000000 :BAN00042: 42 0.439409 0.679618 0.00000000 :BAN00043: 43 0.601327 0.820722 0.00000000 :BAN00044: 44 0.605536 0.839644 0.00000000 :BAN00045: 45 0.631488 0.911707 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88719 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235475 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5089 6.2509 0.0254 2.1571 4.3518 0.0000 1.3180 1.2567 1.2180 2.4581 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1606 -0.2519 6.0945 -3.4401 0.0151 -0.5012 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2835 0.1778 0.4144 0.2125 6.2357 0.3244 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.352970 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124065 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6365 -0.2161 0.0754 -0.2024 9.9193 -1.2920 0.0002 -2.0329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3660 0.1376 1.0575 0.2168 0.0580 0.3046 0.0090 0.3224 :VZZ002: EFG INSIDE SPHERE 2 = -2.196887 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2305 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1355 -4.7877 6.0413 -2.6360 0.0087 -0.2617 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1894 0.3353 0.2219 0.0986 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.118772 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.321051889 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.363158693 = 26.1895883487 sum_i Sigma_oo(i)*n(i)/2= 82.0176911497 *n/2= 82.0453772902 :EORB -0.688273499252 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398187436 Ry :2S 001: 2S -59.324684244 Ry :2PP001: 2P* -51.026700015 Ry :2P 001: 2P -50.109293306 Ry :3S 001: 3S -5.990195484 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.651 0.000 0.000 -82.651 :1S 002: 1S -804.518739756 Ry :2S 002: 2S -99.917554065 Ry :2PP002: 2P* -88.775863434 Ry :2P 002: 2P -86.433331149 Ry :3S 002: 3S -11.515436490 Ry :3PP002: 3P* -7.842968611 Ry :3P 002: 3P -7.528720539 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.564 0.000 0.000 44.564 :1S 003: 1S -91.802391968 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.063255 0.000000 14883.192664 14889.255920 :RTO002: 2 27.393239 0.000000 31233.450111 31260.843350 :RTO003: 3 71.067101 0.000000 1081.933629 1153.000730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242059 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228632 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783233 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5292571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2336382 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232669 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784664 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004001 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001385 :DIS : CHARGE DISTANCE ( 0.0015479 for atom 1 spin 1) 0.0006955 :BIG check (qbig,qrms,qtot) 0.516D-03 0.655D-03 0.695D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42105 DISTAN 0.0001033 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0004059 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.590D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.5785 Expected 0.0714 Next 0.1504 All 0.6205 :INFO : Bounds 0.121D+00 0.200D+00 0.665D+00 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 5.902 RED 0.578 PRED 0.071 NEXT 0.150 :INFO : DMIXM and Projections 0.121D+00 0.150D+00 :DIRP : |BROYD|= 0.536D-03 |PRATT|= 0.314D-03 ANGLE= 121.2 DEGREES :DIRB : |BROYD|= 0.194D-02 |PRATT|= 0.244D-02 ANGLE= 106.8 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5292899 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2336183 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434568 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.172 0.000 0.000 15.172 partial forces :FOR003: 3.ATOM 88.431 0.000 0.000 -88.431 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.172 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.431 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.172000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.431000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42245E+00 :EFG001: EFG = 0.25431 *10**21 V / m**2 V20 TOT/SRF= 0.22024 0.02234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12715 0.00000 0.00000 -0.12715 0.00000 0.00000 0.00000 -0.12715 0.00000 0.00000 -0.12715 0.00000 0.00000 0.00000 0.25431 0.00000 0.00000 0.25431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.18170 *10**21 V / m**2 V20 TOT/SRF= -1.88941 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09085 0.00000 0.00000 1.09085 0.00000 0.00000 0.00000 1.09085 0.00000 0.00000 1.09085 0.00000 0.00000 0.00000 -2.18170 0.00000 0.00000 -2.18170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12422 *10**21 V / m**2 V20 TOT/SRF= -0.97360 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56211 0.00000 0.00000 0.56211 0.00000 0.00000 0.00000 0.56211 0.00000 0.00000 0.56211 0.00000 0.00000 0.00000 -1.12422 0.00000 0.00000 -1.12422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.970 0.000 0.000 97.970 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.077 0.000 0.000 -133.077 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124592E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124592E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218662E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218662E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882577E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882577E-02 :DEN : DENSITY INTEGRALS = -6085.404981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52177 -0.45946 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02753 0.52177 -0.54929 v5,v5c,v5x -1.21435 -0.45946 -0.75490 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00114 0.69826 -0.69712 v5,v5c,v5x 0.00114 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5010 E(BOTTOM)= -3.528 E(TOP)= -3.474 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989800 -5.0989454 -3.5008266 -3.5008266 -3.4947323 :EIG00006: -3.4947323 -3.4931520 -3.4918171 -2.6567409 -2.6567409 :EIG00011: -2.6565218 -2.6565218 -2.6542259 -2.6539326 -1.2933752 :EIG00016: -1.2931908 -1.2926965 -1.2924246 -1.2921748 -1.2921748 :EIG00021: -1.2918297 -1.2918297 -1.2912551 -1.2911986 -0.3411861 :EIG00026: -0.1913147 0.0510154 0.1601023 0.2191722 0.2191722 :EIG00031: 0.2359144 0.3181896 0.3263665 0.3263665 0.3341914 :EIG00036: 0.3929380 0.4069515 0.4069515 0.4350061 0.5387522 :EIG00041: 0.6562867 0.6795877 0.6795877 0.7231100 0.7354307 :EIG00046: 0.8017415 0.8206452 0.8206452 0.9997003 1.0035725 :EIG00051: 1.0963247 1.1740485 1.1740485 1.2266098 1.2309904 :EIG00056: 1.3163063 1.3192130 1.3192130 1.5213044 1.5213044 :EIG00061: 1.5233188 1.5233188 1.5713296 1.6141696 1.6514199 :EIG00066: 1.6514199 1.6726607 1.7210229 1.7272997 1.8539599 :EIG00071: 1.9640480 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181696 0.243648 2.00000000 :BAN00031: 31 0.221983 0.268299 2.00000000 :BAN00032: 32 0.235538 0.333690 2.00000000 :BAN00033: 33 0.265188 0.333690 2.00000000 :BAN00034: 34 0.273083 0.347528 2.00000000 :BAN00035: 35 0.287299 0.376114 2.00000000 :BAN00036: 36 0.298764 0.392942 1.93037188 :BAN00037: 37 0.338072 0.422694 1.89660351 :BAN00038: 38 0.338508 0.429452 1.87039479 :BAN00039: 39 0.368723 0.524082 0.19756066 :BAN00040: 40 0.369290 0.554617 0.10506916 :BAN00041: 41 0.439363 0.662243 0.00000000 :BAN00042: 42 0.439405 0.679619 0.00000000 :BAN00043: 43 0.601324 0.820721 0.00000000 :BAN00044: 44 0.605534 0.839642 0.00000000 :BAN00045: 45 0.631478 0.911707 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88718 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235521 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5089 6.2509 0.0254 2.1571 4.3518 0.0000 1.3179 1.2569 1.2181 2.4580 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1606 -0.2519 6.0945 -3.4401 0.0151 -0.5012 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2835 0.1778 0.4144 0.2125 6.2358 0.3244 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.367044 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124037 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3880 0.7448 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6365 -0.2161 0.0754 -0.2024 9.9193 -1.2920 0.0002 -2.0328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3660 0.1376 1.0575 0.2168 0.0580 0.3045 0.0090 0.3224 :VZZ002: EFG INSIDE SPHERE 2 = -2.196732 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2305 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1355 -4.7877 6.0413 -2.6360 0.0087 -0.2617 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1894 0.3353 0.2219 0.0986 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.118810 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.321082866 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.363158693 = 26.1895883487 sum_i Sigma_oo(i)*n(i)/2= 82.0176911497 *n/2= 82.0453772902 :EORB -0.688273499252 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.398096058 Ry :2S 001: 2S -59.324646204 Ry :2PP001: 2P* -51.026655109 Ry :2P 001: 2P -50.109249009 Ry :3S 001: 3S -5.990203415 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.757 0.000 0.000 -82.757 :1S 002: 1S -804.518727676 Ry :2S 002: 2S -99.917542362 Ry :2PP002: 2P* -88.775851601 Ry :2P 002: 2P -86.433319331 Ry :3S 002: 3S -11.515427807 Ry :3PP002: 3P* -7.842959975 Ry :3P 002: 3P -7.528711961 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.587 0.000 0.000 44.587 :1S 003: 1S -91.802389792 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.063269 0.000000 14883.192104 14889.255372 :RTO002: 2 27.393051 0.000000 31233.450116 31260.843167 :RTO003: 3 71.067178 0.000000 1081.933605 1153.000783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5241649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348918 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228343 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5292899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2336183 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001660 :DIS : CHARGE DISTANCE ( 0.0016241 for atom 1 spin 1) 0.0007400 :BIG check (qbig,qrms,qtot) 0.541D-03 0.689D-03 0.740D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42104 DISTAN 0.0001178 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0004285 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.626D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 1.0989 Expected 0.1504 Next 0.2741 All 1.0574 :INFO : Bounds 0.114D+00 0.200D+00 0.365D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 6.263 RED 1.099 PRED 0.150 NEXT 0.274 :INFO : DMIXM and Projections 0.114D+00 0.274D+00 :DIRP : |BROYD|= 0.301D-02 |PRATT|= 0.359D-03 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.994D-02 |PRATT|= 0.244D-02 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5289877 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337753 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785426 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434580 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.213 0.000 0.000 15.213 partial forces :FOR003: 3.ATOM 88.490 0.000 0.000 -88.490 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.213 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.490 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.213000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.490000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42232E+00 :EFG001: EFG = 0.33714 *10**21 V / m**2 V20 TOT/SRF= 0.29197 0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16857 0.00000 0.00000 -0.16857 0.00000 0.00000 0.00000 -0.16857 0.00000 0.00000 -0.16857 0.00000 0.00000 0.00000 0.33714 0.00000 0.00000 0.33714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.17742 *10**21 V / m**2 V20 TOT/SRF= -1.88570 -0.01048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08871 0.00000 0.00000 1.08871 0.00000 0.00000 0.00000 1.08871 0.00000 0.00000 1.08871 0.00000 0.00000 0.00000 -2.17742 0.00000 0.00000 -2.17742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43303E+00 :EFG003: EFG = -1.12369 *10**21 V / m**2 V20 TOT/SRF= -0.97315 -0.02373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56185 0.00000 0.00000 0.56185 0.00000 0.00000 0.00000 0.56185 0.00000 0.00000 0.56185 0.00000 0.00000 0.00000 -1.12369 0.00000 0.00000 -1.12369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 96.933 0.000 0.000 96.933 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.163 0.000 0.000 -132.163 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125887E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125887E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3216571E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3216571E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880981E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880981E-02 :DEN : DENSITY INTEGRALS = -6085.413152 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52189 -0.45941 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02743 0.52189 -0.54932 v5,v5c,v5x -1.21426 -0.45941 -0.75485 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00115 0.69826 -0.69712 v5,v5c,v5x 0.00115 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989561 -5.0989215 -3.5005269 -3.5005269 -3.4944317 :EIG00006: -3.4944317 -3.4931323 -3.4917975 -2.6567137 -2.6567137 :EIG00011: -2.6564946 -2.6564946 -2.6542091 -2.6539158 -1.2934296 :EIG00016: -1.2932453 -1.2927509 -1.2924790 -1.2922384 -1.2922384 :EIG00021: -1.2918934 -1.2918934 -1.2913222 -1.2912658 -0.3412267 :EIG00026: -0.1913524 0.0510150 0.1601924 0.2192152 0.2192152 :EIG00031: 0.2361356 0.3182335 0.3264122 0.3264122 0.3342316 :EIG00036: 0.3932076 0.4069791 0.4069791 0.4353146 0.5387485 :EIG00041: 0.6562489 0.6796206 0.6796206 0.7231381 0.7355038 :EIG00046: 0.8017264 0.8206749 0.8206749 0.9997046 1.0036013 :EIG00051: 1.0963506 1.1740243 1.1740243 1.2266493 1.2309786 :EIG00056: 1.3162899 1.3192169 1.3192169 1.5213014 1.5213014 :EIG00061: 1.5233476 1.5233476 1.5713226 1.6141153 1.6514432 :EIG00066: 1.6514432 1.6726680 1.7210901 1.7272381 1.8539626 :EIG00071: 1.9640886 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181716 0.243706 2.00000000 :BAN00031: 31 0.222013 0.268399 2.00000000 :BAN00032: 32 0.235541 0.333750 2.00000000 :BAN00033: 33 0.265211 0.333750 2.00000000 :BAN00034: 34 0.273155 0.347601 2.00000000 :BAN00035: 35 0.287409 0.376122 2.00000000 :BAN00036: 36 0.298812 0.393212 1.93038139 :BAN00037: 37 0.338198 0.422702 1.89626944 :BAN00038: 38 0.338667 0.429452 1.86981082 :BAN00039: 39 0.368825 0.524124 0.19821101 :BAN00040: 40 0.369392 0.554632 0.10532735 :BAN00041: 41 0.439500 0.662212 0.00000000 :BAN00042: 42 0.439541 0.679652 0.00000000 :BAN00043: 43 0.601384 0.820738 0.00000000 :BAN00044: 44 0.605589 0.839655 0.00000000 :BAN00045: 45 0.631569 0.911708 0.00000000 Energy to separate low and high energystates: -0.00631 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88734 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5091 6.2496 0.0254 2.1571 4.3519 0.0000 1.3183 1.2557 1.2173 2.4582 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1606 -0.2520 6.0945 -3.4399 0.0151 -0.5012 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1779 0.4145 0.2126 6.2344 0.3245 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.284621 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6366 -0.2161 0.0754 -0.2025 9.9193 -1.2920 0.0002 -2.0329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3660 0.1376 1.0578 0.2169 0.0580 0.3046 0.0090 0.3225 :VZZ002: EFG INSIDE SPHERE 2 = -2.199044 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878450 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1355 -4.7877 6.0413 -2.6360 0.0087 -0.2617 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2414 0.1894 0.3354 0.2220 0.0987 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118894 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.317787717 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.363158693 = 26.1895883487 sum_i Sigma_oo(i)*n(i)/2= 82.0176911497 *n/2= 82.0453772902 :EORB -0.688273499252 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397859652 Ry :2S 001: 2S -59.324334991 Ry :2PP001: 2P* -51.026351034 Ry :2P 001: 2P -50.108944338 Ry :3S 001: 3S -5.989981546 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.180 0.000 0.000 -82.180 :1S 002: 1S -804.518743080 Ry :2S 002: 2S -99.917574910 Ry :2PP002: 2P* -88.775881284 Ry :2P 002: 2P -86.433349375 Ry :3S 002: 3S -11.515487966 Ry :3PP002: 3P* -7.843020209 Ry :3P 002: 3P -7.528772555 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.408 0.000 0.000 44.408 :1S 003: 1S -91.802404529 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.063913 0.000000 14883.189597 14889.253510 :RTO002: 2 27.395111 0.000000 31233.449205 31260.844316 :RTO003: 3 71.066498 0.000000 1081.933989 1153.000487 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5253983 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337248 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232610 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5289877 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337753 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785426 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003917 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000683 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001414 :DIS : CHARGE DISTANCE ( 0.0003917 for atom 1 spin 1) 0.0002005 :BIG check (qbig,qrms,qtot) 0.131D-03 0.172D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42101 DISTAN 0.0000714 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001111 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.593D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.4661 Expected 0.2741 Next 0.9430 All 0.2704 :INFO : Bounds 0.228D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 5.932 RED 0.466 PRED 0.274 NEXT 0.943 :INFO : DMIXM and Projections 0.106D+00 0.943D+00 :DIRP : |BROYD|= 0.517D-03 |PRATT|= 0.191D-03 ANGLE= 128.5 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.612D-03 ANGLE= 51.4 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5290039 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337709 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231792 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434300 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.753 0.000 0.000 14.753 partial forces :FOR003: 3.ATOM 87.755 0.000 0.000 -87.755 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.753 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.755 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.753000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.755000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42232E+00 :EFG001: EFG = 0.33482 *10**21 V / m**2 V20 TOT/SRF= 0.28997 0.02224 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16741 0.00000 0.00000 -0.16741 0.00000 0.00000 0.00000 -0.16741 0.00000 0.00000 -0.16741 0.00000 0.00000 0.00000 0.33482 0.00000 0.00000 0.33482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.17556 *10**21 V / m**2 V20 TOT/SRF= -1.88409 -0.01044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08778 0.00000 0.00000 1.08778 0.00000 0.00000 0.00000 1.08778 0.00000 0.00000 1.08778 0.00000 0.00000 0.00000 -2.17556 0.00000 0.00000 -2.17556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43303E+00 :EFG003: EFG = -1.12378 *10**21 V / m**2 V20 TOT/SRF= -0.97322 -0.02372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56189 0.00000 0.00000 0.56189 0.00000 0.00000 0.00000 0.56189 0.00000 0.00000 0.56189 0.00000 0.00000 0.00000 -1.12378 0.00000 0.00000 -1.12378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.586 0.000 0.000 97.586 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.219 0.000 0.000 -132.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125782E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125782E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3216017E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3216017E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881172E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881172E-02 :DEN : DENSITY INTEGRALS = -6085.413911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52189 -0.45942 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02743 0.52189 -0.54932 v5,v5c,v5x -1.21426 -0.45942 -0.75484 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00115 0.69827 -0.69713 v5,v5c,v5x 0.00115 0.69827 -0.69713 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989591 -5.0989244 -3.5005272 -3.5005272 -3.4944318 :EIG00006: -3.4944318 -3.4931273 -3.4917925 -2.6567165 -2.6567165 :EIG00011: -2.6564974 -2.6564974 -2.6542121 -2.6539188 -1.2934335 :EIG00016: -1.2932491 -1.2927547 -1.2924828 -1.2922442 -1.2922442 :EIG00021: -1.2918992 -1.2918992 -1.2913290 -1.2912726 -0.3412280 :EIG00026: -0.1913521 0.0510095 0.1601864 0.2192155 0.2192155 :EIG00031: 0.2361310 0.3182331 0.3264127 0.3264127 0.3342324 :EIG00036: 0.3932034 0.4069789 0.4069789 0.4353120 0.5387432 :EIG00041: 0.6562477 0.6796227 0.6796227 0.7231391 0.7355043 :EIG00046: 0.8017288 0.8206704 0.8206704 0.9997041 1.0035990 :EIG00051: 1.0963476 1.1740229 1.1740229 1.2266502 1.2309747 :EIG00056: 1.3162917 1.3192169 1.3192169 1.5213002 1.5213002 :EIG00061: 1.5233427 1.5233427 1.5713199 1.6141130 1.6514432 :EIG00066: 1.6514432 1.6726675 1.7210897 1.7272373 1.8539600 :EIG00071: 1.9640875 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181712 0.243704 2.00000000 :BAN00031: 31 0.222014 0.268396 2.00000000 :BAN00032: 32 0.235539 0.333750 2.00000000 :BAN00033: 33 0.265208 0.333750 2.00000000 :BAN00034: 34 0.273153 0.347601 2.00000000 :BAN00035: 35 0.287407 0.376121 2.00000000 :BAN00036: 36 0.298808 0.393208 1.93038306 :BAN00037: 37 0.338195 0.422702 1.89627643 :BAN00038: 38 0.338663 0.429451 1.86982273 :BAN00039: 39 0.368826 0.524123 0.19818860 :BAN00040: 40 0.369393 0.554627 0.10532792 :BAN00041: 41 0.439499 0.662210 0.00000000 :BAN00042: 42 0.439540 0.679654 0.00000000 :BAN00043: 43 0.601384 0.820737 0.00000000 :BAN00044: 44 0.605590 0.839655 0.00000000 :BAN00045: 45 0.631567 0.911707 0.00000000 Energy to separate low and high energystates: -0.00631 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88734 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234919 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2502 0.0254 2.1570 4.3519 0.0000 1.3145 1.2589 1.2118 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2518 6.0944 -3.4400 0.0151 -0.5019 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2832 0.1781 0.4145 0.2124 6.2351 0.3245 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.222786 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9774 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6400 -0.2158 0.0743 -0.2031 9.9193 -1.2920 0.0002 -2.0360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3625 0.1378 1.0588 0.2164 0.0581 0.3045 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.169355 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878327 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2305 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1342 -4.7906 6.0412 -2.6360 0.0087 -0.2612 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2426 0.1888 0.3354 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118393 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.318802747 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4182202532 = 26.1961858146 sum_i Sigma_oo(i)*n(i)/2= 82.0589518319 *n/2= 82.0604589967 :EORB -0.682396568642 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397772029 Ry :2S 001: 2S -59.324289782 Ry :2PP001: 2P* -51.026300504 Ry :2P 001: 2P -50.108894282 Ry :3S 001: 3S -5.989979408 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.544 0.000 0.000 -82.544 :1S 002: 1S -804.518746246 Ry :2S 002: 2S -99.917580748 Ry :2PP002: 2P* -88.775886737 Ry :2P 002: 2P -86.433354875 Ry :3S 002: 3S -11.515493811 Ry :3PP002: 3P* -7.843025939 Ry :3P 002: 3P -7.528778233 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.421 0.000 0.000 44.421 :1S 003: 1S -91.802407163 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065314 0.000000 14883.188091 14889.253405 :RTO002: 2 27.393076 0.000000 31233.449228 31260.842304 :RTO003: 3 71.066451 0.000000 1081.933964 1153.000415 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247090 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231644 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5290039 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337709 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231792 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004575 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000411 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002615 :DIS : CHARGE DISTANCE ( 0.0004575 for atom 1 spin 1) 0.0002534 :BIG check (qbig,qrms,qtot) 0.153D-03 0.216D-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 5.42105 DISTAN 0.0002393 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004877 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.575D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 3.9050 Expected 0.9430 Next 0.2201 All 4.3035 :INFO : Bounds 0.530D-01 0.200D+00 0.454D+00 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 5.752 RED 3.905 PRED 0.943 NEXT 0.220 :INFO : DMIXM and Projections 0.530D-01 0.220D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.311D-03 ANGLE= 137.2 DEGREES :DIRB : |BROYD|= 0.501D-03 |PRATT|= 0.131D-02 ANGLE= 142.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5290008 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337714 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231741 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429259 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.042 0.000 0.000 15.042 partial forces :FOR003: 3.ATOM 87.798 0.000 0.000 -87.798 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.042 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.798 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.042000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.798000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42232E+00 :EFG001: EFG = 0.33611 *10**21 V / m**2 V20 TOT/SRF= 0.29108 0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16805 0.00000 0.00000 -0.16805 0.00000 0.00000 0.00000 -0.16805 0.00000 0.00000 -0.16805 0.00000 0.00000 0.00000 0.33611 0.00000 0.00000 0.33611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.17480 *10**21 V / m**2 V20 TOT/SRF= -1.88343 -0.01043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08740 0.00000 0.00000 1.08740 0.00000 0.00000 0.00000 1.08740 0.00000 0.00000 1.08740 0.00000 0.00000 0.00000 -2.17480 0.00000 0.00000 -2.17480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43303E+00 :EFG003: EFG = -1.12381 *10**21 V / m**2 V20 TOT/SRF= -0.97325 -0.02372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56191 0.00000 0.00000 0.56191 0.00000 0.00000 0.00000 0.56191 0.00000 0.00000 0.56191 0.00000 0.00000 0.00000 -1.12381 0.00000 0.00000 -1.12381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.485 0.000 0.000 97.485 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.197 0.000 0.000 -132.197 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3216059E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3216059E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881065E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881065E-02 :DEN : DENSITY INTEGRALS = -6085.413329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52189 -0.45943 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02742 0.52189 -0.54932 v5,v5c,v5x -1.21427 -0.45943 -0.75484 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00115 0.69827 -0.69713 v5,v5c,v5x 0.00115 0.69827 -0.69713 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989556 -5.0989210 -3.5005290 -3.5005290 -3.4944337 :EIG00006: -3.4944337 -3.4931273 -3.4917924 -2.6567128 -2.6567128 :EIG00011: -2.6564937 -2.6564937 -2.6542088 -2.6539155 -1.2934394 :EIG00016: -1.2932550 -1.2927605 -1.2924887 -1.2922507 -1.2922507 :EIG00021: -1.2919057 -1.2919057 -1.2913355 -1.2912792 -0.3412301 :EIG00026: -0.1913540 0.0510086 0.1601837 0.2192140 0.2192140 :EIG00031: 0.2361285 0.3182336 0.3264111 0.3264111 0.3342330 :EIG00036: 0.3932013 0.4069777 0.4069777 0.4353100 0.5387429 :EIG00041: 0.6562458 0.6796220 0.6796220 0.7231403 0.7355019 :EIG00046: 0.8017299 0.8206703 0.8206703 0.9997037 1.0035986 :EIG00051: 1.0963481 1.1740219 1.1740219 1.2266509 1.2309738 :EIG00056: 1.3162911 1.3192161 1.3192161 1.5212998 1.5212998 :EIG00061: 1.5233428 1.5233428 1.5713192 1.6141107 1.6514429 :EIG00066: 1.6514429 1.6726686 1.7210884 1.7272360 1.8539599 :EIG00071: 1.9640885 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181710 0.243702 2.00000000 :BAN00031: 31 0.222013 0.268395 2.00000000 :BAN00032: 32 0.235537 0.333749 2.00000000 :BAN00033: 33 0.265206 0.333749 2.00000000 :BAN00034: 34 0.273152 0.347600 2.00000000 :BAN00035: 35 0.287406 0.376120 2.00000000 :BAN00036: 36 0.298808 0.393206 1.93038358 :BAN00037: 37 0.338194 0.422700 1.89627972 :BAN00038: 38 0.338662 0.429449 1.86982845 :BAN00039: 39 0.368825 0.524122 0.19818144 :BAN00040: 40 0.369392 0.554626 0.10532680 :BAN00041: 41 0.439499 0.662209 0.00000000 :BAN00042: 42 0.439540 0.679653 0.00000000 :BAN00043: 43 0.601384 0.820737 0.00000000 :BAN00044: 44 0.605590 0.839654 0.00000000 :BAN00045: 45 0.631567 0.911705 0.00000000 Energy to separate low and high energystates: -0.00631 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88734 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2502 0.0254 2.1570 4.3519 0.0000 1.3145 1.2589 1.2118 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2518 6.0944 -3.4400 0.0151 -0.5019 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2832 0.1781 0.4145 0.2124 6.2351 0.3245 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.223296 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124372 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9774 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6400 -0.2158 0.0743 -0.2031 9.9193 -1.2920 0.0002 -2.0360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3625 0.1378 1.0588 0.2164 0.0581 0.3045 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.169478 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2305 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1342 -4.7906 6.0412 -2.6360 0.0087 -0.2612 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2426 0.1888 0.3354 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118379 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.318925998 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4182202532 = 26.1961858146 sum_i Sigma_oo(i)*n(i)/2= 82.0589518319 *n/2= 82.0604589967 :EORB -0.682396568642 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397787351 Ry :2S 001: 2S -59.324296166 Ry :2PP001: 2P* -51.026307944 Ry :2P 001: 2P -50.108901628 Ry :3S 001: 3S -5.989980521 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.509 0.000 0.000 -82.509 :1S 002: 1S -804.518755947 Ry :2S 002: 2S -99.917589663 Ry :2PP002: 2P* -88.775895802 Ry :2P 002: 2P -86.433363921 Ry :3S 002: 3S -11.515500453 Ry :3PP002: 3P* -7.843032525 Ry :3P 002: 3P -7.528784771 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.420 0.000 0.000 44.420 :1S 003: 1S -91.802405275 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065320 0.000000 14883.188443 14889.253764 :RTO002: 2 27.393150 0.000000 31233.449312 31260.842462 :RTO003: 3 71.066306 0.000000 1081.933993 1153.000299 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5246962 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342947 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231699 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783221 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5290008 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337714 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231741 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004732 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000381 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002774 :DIS : CHARGE DISTANCE ( 0.0004732 for atom 1 spin 1) 0.0002629 :BIG check (qbig,qrms,qtot) 0.158D-03 0.224D-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 5.42104 DISTAN 0.0002432 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004960 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.558D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 1.0167 Expected 0.2201 Next 0.0978 All 1.0170 :INFO : Bounds 0.521D-01 0.200D+00 0.102D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 5.583 RED 1.017 PRED 0.220 NEXT 0.098 :INFO : DMIXM and Projections 0.521D-01 0.978D-01 :DIRP : |BROYD|= 0.135D-02 |PRATT|= 0.302D-03 ANGLE= 38.1 DEGREES :DIRB : |BROYD|= 0.546D-02 |PRATT|= 0.131D-02 ANGLE= 36.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5290585 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337582 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232440 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784686 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429261 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.976 0.000 0.000 14.976 partial forces :FOR003: 3.ATOM 87.777 0.000 0.000 -87.777 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.976 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.777 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.976000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.777000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42237E+00 :EFG001: EFG = 0.31527 *10**21 V / m**2 V20 TOT/SRF= 0.27304 0.02236 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15764 0.00000 0.00000 -0.15764 0.00000 0.00000 0.00000 -0.15764 0.00000 0.00000 -0.15764 0.00000 0.00000 0.00000 0.31527 0.00000 0.00000 0.31527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.18850 *10**21 V / m**2 V20 TOT/SRF= -1.89529 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09425 0.00000 0.00000 1.09425 0.00000 0.00000 0.00000 1.09425 0.00000 0.00000 1.09425 0.00000 0.00000 0.00000 -2.18850 0.00000 0.00000 -2.18850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43300E+00 :EFG003: EFG = -1.12342 *10**21 V / m**2 V20 TOT/SRF= -0.97291 -0.02382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56171 0.00000 0.00000 0.56171 0.00000 0.00000 0.00000 0.56171 0.00000 0.00000 0.56171 0.00000 0.00000 0.00000 -1.12342 0.00000 0.00000 -1.12342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.921 0.000 0.000 97.921 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.396 0.000 0.000 -132.396 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215499E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882313E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882313E-02 :DEN : DENSITY INTEGRALS = -6085.420392 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52185 -0.45940 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02746 0.52185 -0.54931 v5,v5c,v5x -1.21423 -0.45940 -0.75482 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00115 0.69827 -0.69712 v5,v5c,v5x 0.00115 0.69827 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989985 -5.0989638 -3.5005080 -3.5005080 -3.4944128 :EIG00006: -3.4944128 -3.4931197 -3.4917848 -2.6567589 -2.6567589 :EIG00011: -2.6565398 -2.6565398 -2.6542493 -2.6539560 -1.2933719 :EIG00016: -1.2931875 -1.2926931 -1.2924212 -1.2921726 -1.2921726 :EIG00021: -1.2918275 -1.2918275 -1.2912545 -1.2911981 -0.3412047 :EIG00026: -0.1913303 0.0510245 0.1602186 0.2192340 0.2192340 :EIG00031: 0.2361577 0.3182325 0.3264315 0.3264315 0.3342307 :EIG00036: 0.3932261 0.4069933 0.4069933 0.4353319 0.5387533 :EIG00041: 0.6562688 0.6796303 0.6796303 0.7231257 0.7355295 :EIG00046: 0.8017144 0.8206746 0.8206746 0.9997111 1.0036048 :EIG00051: 1.0963426 1.1740333 1.1740333 1.2266414 1.2309900 :EIG00056: 1.3162958 1.3192248 1.3192248 1.5213044 1.5213044 :EIG00061: 1.5233460 1.5233460 1.5713315 1.6141403 1.6514477 :EIG00066: 1.6514477 1.6726550 1.7211047 1.7272528 1.8539652 :EIG00071: 1.9640768 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181738 0.243721 2.00000000 :BAN00031: 31 0.222026 0.268409 2.00000000 :BAN00032: 32 0.235560 0.333770 2.00000000 :BAN00033: 33 0.265230 0.333770 2.00000000 :BAN00034: 34 0.273169 0.347612 2.00000000 :BAN00035: 35 0.287419 0.376133 2.00000000 :BAN00036: 36 0.298820 0.393230 1.93037837 :BAN00037: 37 0.338213 0.422720 1.89624761 :BAN00038: 38 0.338683 0.429472 1.86977409 :BAN00039: 39 0.368842 0.524132 0.19826314 :BAN00040: 40 0.369409 0.554646 0.10533679 :BAN00041: 41 0.439502 0.662231 0.00000000 :BAN00042: 42 0.439543 0.679662 0.00000000 :BAN00043: 43 0.601388 0.820735 0.00000000 :BAN00044: 44 0.605591 0.839662 0.00000000 :BAN00045: 45 0.631567 0.911727 0.00000000 Energy to separate low and high energystates: -0.00630 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88736 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2502 0.0254 2.1570 4.3518 0.0000 1.3145 1.2588 1.2118 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2517 6.0943 -3.4400 0.0151 -0.5019 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2832 0.1781 0.4145 0.2124 6.2351 0.3245 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.219461 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124308 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9774 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6399 -0.2158 0.0743 -0.2031 9.9193 -1.2920 0.0002 -2.0362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3625 0.1378 1.0588 0.2165 0.0581 0.3045 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.167023 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878384 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1342 -4.7906 6.0412 -2.6360 0.0087 -0.2611 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2427 0.1888 0.3354 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118553 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.317408962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4182202532 = 26.1961858146 sum_i Sigma_oo(i)*n(i)/2= 82.0589518319 *n/2= 82.0604589967 :EORB -0.682396568642 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397578025 Ry :2S 001: 2S -59.324206444 Ry :2PP001: 2P* -51.026203735 Ry :2P 001: 2P -50.108798709 Ry :3S 001: 3S -5.989965347 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.448 0.000 0.000 -82.448 :1S 002: 1S -804.518658381 Ry :2S 002: 2S -99.917494196 Ry :2PP002: 2P* -88.775799773 Ry :2P 002: 2P -86.433267968 Ry :3S 002: 3S -11.515421614 Ry :3PP002: 3P* -7.842954343 Ry :3P 002: 3P -7.528707036 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.395 0.000 0.000 44.395 :1S 003: 1S -91.802432557 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065215 0.000000 14883.184680 14889.249895 :RTO002: 2 27.392271 0.000000 31233.448647 31260.840918 :RTO003: 3 71.068113 0.000000 1081.933638 1153.001752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248551 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342174 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231059 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5290585 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337582 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232440 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784686 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003351 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001193 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001060 :DIS : CHARGE DISTANCE ( 0.0003351 for atom 1 spin 1) 0.0001868 :BIG check (qbig,qrms,qtot) 0.112D-03 0.152D-03 0.187D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42109 DISTAN 0.0002003 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0004114 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.543D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 0.8265 Expected 0.0978 Next 0.0953 All 0.8291 :INFO : Bounds 0.629D-01 0.200D+00 0.105D+01 0.629D-01 :DIRM : MEMORY 8/8 RESCALE 5.429 RED 0.826 PRED 0.098 NEXT 0.095 :INFO : DMIXM and Projections 0.629D-01 0.953D-01 :DIRP : |BROYD|= 0.651D-03 |PRATT|= 0.292D-03 ANGLE= 81.4 DEGREES :DIRB : |BROYD|= 0.815D-03 |PRATT|= 0.131D-02 ANGLE= 77.3 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5290700 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337530 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232596 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429245 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.473 0.000 0.000 15.473 partial forces :FOR003: 3.ATOM 88.001 0.000 0.000 -88.001 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.473 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.001 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.473000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.001000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42238E+00 :EFG001: EFG = 0.31044 *10**21 V / m**2 V20 TOT/SRF= 0.26885 0.02239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15522 0.00000 0.00000 -0.15522 0.00000 0.00000 0.00000 -0.15522 0.00000 0.00000 -0.15522 0.00000 0.00000 0.00000 0.31044 0.00000 0.00000 0.31044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19352 *10**21 V / m**2 V20 TOT/SRF= -1.89964 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09676 0.00000 0.00000 1.09676 0.00000 0.00000 0.00000 1.09676 0.00000 0.00000 1.09676 0.00000 0.00000 0.00000 -2.19352 0.00000 0.00000 -2.19352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43300E+00 :EFG003: EFG = -1.12332 *10**21 V / m**2 V20 TOT/SRF= -0.97282 -0.02384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56166 0.00000 0.00000 0.56166 0.00000 0.00000 0.00000 0.56166 0.00000 0.00000 0.56166 0.00000 0.00000 0.00000 -1.12332 0.00000 0.00000 -1.12332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.127 0.000 0.000 97.127 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.325 0.000 0.000 -132.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123632E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215683E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215683E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882347E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882347E-02 :DEN : DENSITY INTEGRALS = -6085.421196 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52186 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02746 0.52186 -0.54931 v5,v5c,v5x -1.21423 -0.45939 -0.75483 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00115 0.69826 -0.69711 v5,v5c,v5x 0.00115 0.69826 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989964 -5.0989617 -3.5005077 -3.5005077 -3.4944125 :EIG00006: -3.4944125 -3.4931183 -3.4917835 -2.6567572 -2.6567572 :EIG00011: -2.6565381 -2.6565381 -2.6542463 -2.6539530 -1.2933645 :EIG00016: -1.2931801 -1.2926859 -1.2924140 -1.2921611 -1.2921611 :EIG00021: -1.2918160 -1.2918160 -1.2912414 -1.2911850 -0.3412022 :EIG00026: -0.1913287 0.0510315 0.1602237 0.2192344 0.2192344 :EIG00031: 0.2361596 0.3182339 0.3264323 0.3264323 0.3342303 :EIG00036: 0.3932279 0.4069942 0.4069942 0.4353323 0.5387620 :EIG00041: 0.6562719 0.6796300 0.6796300 0.7231242 0.7355305 :EIG00046: 0.8017095 0.8206792 0.8206792 0.9997133 1.0036084 :EIG00051: 1.0963439 1.1740340 1.1740340 1.2266406 1.2309977 :EIG00056: 1.3162937 1.3192253 1.3192253 1.5213051 1.5213051 :EIG00061: 1.5233518 1.5233518 1.5713361 1.6141434 1.6514487 :EIG00066: 1.6514487 1.6726534 1.7211063 1.7272542 1.8539700 :EIG00071: 1.9640759 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181741 0.243724 2.00000000 :BAN00031: 31 0.222025 0.268411 2.00000000 :BAN00032: 32 0.235562 0.333771 2.00000000 :BAN00033: 33 0.265234 0.333771 2.00000000 :BAN00034: 34 0.273171 0.347613 2.00000000 :BAN00035: 35 0.287421 0.376135 2.00000000 :BAN00036: 36 0.298826 0.393232 1.93037694 :BAN00037: 37 0.338215 0.422721 1.89624650 :BAN00038: 38 0.338686 0.429473 1.86977317 :BAN00039: 39 0.368843 0.524135 0.19827124 :BAN00040: 40 0.369410 0.554654 0.10533216 :BAN00041: 41 0.439503 0.662234 0.00000000 :BAN00042: 42 0.439544 0.679661 0.00000000 :BAN00043: 43 0.601388 0.820737 0.00000000 :BAN00044: 44 0.605591 0.839663 0.00000000 :BAN00045: 45 0.631570 0.911731 0.00000000 Energy to separate low and high energystates: -0.00630 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88736 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2502 0.0254 2.1570 4.3518 0.0000 1.3145 1.2588 1.2118 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2517 6.0943 -3.4400 0.0151 -0.5019 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2832 0.1781 0.4145 0.2124 6.2351 0.3245 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.219382 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124300 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9774 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6399 -0.2158 0.0743 -0.2031 9.9193 -1.2919 0.0002 -2.0361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3625 0.1378 1.0588 0.2165 0.0581 0.3045 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.165924 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878388 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1342 -4.7906 6.0412 -2.6360 0.0087 -0.2611 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2426 0.1888 0.3354 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118563 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.317107982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4182202532 = 26.1961858146 sum_i Sigma_oo(i)*n(i)/2= 82.0589518319 *n/2= 82.0604589967 :EORB -0.682396568642 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397563237 Ry :2S 001: 2S -59.324201085 Ry :2PP001: 2P* -51.026197044 Ry :2P 001: 2P -50.108792138 Ry :3S 001: 3S -5.989964950 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.939 0.000 0.000 -81.939 :1S 002: 1S -804.518654994 Ry :2S 002: 2S -99.917486247 Ry :2PP002: 2P* -88.775792525 Ry :2P 002: 2P -86.433260634 Ry :3S 002: 3S -11.515410798 Ry :3PP002: 3P* -7.842943654 Ry :3P 002: 3P -7.528696367 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.363 0.000 0.000 44.363 :1S 003: 1S -91.802423574 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065183 0.000000 14883.185000 14889.250184 :RTO002: 2 27.392178 0.000000 31233.448727 31260.840905 :RTO003: 3 71.068011 0.000000 1081.933593 1153.001603 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248545 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783881 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5290700 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337530 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232596 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001356 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000750 :DIS : CHARGE DISTANCE ( 0.0003361 for atom 1 spin 1) 0.0001822 :BIG check (qbig,qrms,qtot) 0.112D-03 0.151D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42105 DISTAN 0.0001984 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0004084 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.529D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 0.9917 Expected 0.0953 Next 0.0923 All 0.9926 :INFO : Bounds 0.634D-01 0.200D+00 0.108D+01 0.634D-01 :DIRM : MEMORY 8/8 RESCALE 5.288 RED 0.992 PRED 0.095 NEXT 0.092 :INFO : DMIXM and Projections 0.634D-01 0.923D-01 :DIRP : |BROYD|= 0.353D-03 |PRATT|= 0.283D-03 ANGLE= 89.5 DEGREES :DIRB : |BROYD|= 0.477D-03 |PRATT|= 0.131D-02 ANGLE= 77.7 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5290690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232680 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784461 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429246 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.188 0.000 0.000 15.188 partial forces :FOR003: 3.ATOM 87.962 0.000 0.000 -87.962 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.188 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.962 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.188000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.962000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42238E+00 :EFG001: EFG = 0.30862 *10**21 V / m**2 V20 TOT/SRF= 0.26728 0.02240 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15431 0.00000 0.00000 -0.15431 0.00000 0.00000 0.00000 -0.15431 0.00000 0.00000 -0.15431 0.00000 0.00000 0.00000 0.30862 0.00000 0.00000 0.30862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19586 *10**21 V / m**2 V20 TOT/SRF= -1.90167 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09793 0.00000 0.00000 1.09793 0.00000 0.00000 0.00000 1.09793 0.00000 0.00000 1.09793 0.00000 0.00000 0.00000 -2.19586 0.00000 0.00000 -2.19586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43300E+00 :EFG003: EFG = -1.12324 *10**21 V / m**2 V20 TOT/SRF= -0.97275 -0.02386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56162 0.00000 0.00000 0.56162 0.00000 0.00000 0.00000 0.56162 0.00000 0.00000 0.56162 0.00000 0.00000 0.00000 -1.12324 0.00000 0.00000 -1.12324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 96.593 0.000 0.000 96.593 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.265 0.000 0.000 -132.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123384E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215947E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882334E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882334E-02 :DEN : DENSITY INTEGRALS = -6085.421943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52186 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02745 0.52186 -0.54931 v5,v5c,v5x -1.21423 -0.45939 -0.75484 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00115 0.69825 -0.69711 v5,v5c,v5x 0.00115 0.69825 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989915 -5.0989569 -3.5005062 -3.5005062 -3.4944110 :EIG00006: -3.4944110 -3.4931168 -3.4917819 -2.6567525 -2.6567525 :EIG00011: -2.6565334 -2.6565334 -2.6542410 -2.6539477 -1.2933580 :EIG00016: -1.2931736 -1.2926795 -1.2924076 -1.2921525 -1.2921525 :EIG00021: -1.2918074 -1.2918074 -1.2912320 -1.2911755 -0.3412015 :EIG00026: -0.1913283 0.0510356 0.1602260 0.2192344 0.2192344 :EIG00031: 0.2361608 0.3182354 0.3264327 0.3264327 0.3342304 :EIG00036: 0.3932299 0.4069946 0.4069946 0.4353335 0.5387678 :EIG00041: 0.6562734 0.6796304 0.6796304 0.7231241 0.7355310 :EIG00046: 0.8017067 0.8206825 0.8206825 0.9997147 1.0036110 :EIG00051: 1.0963450 1.1740338 1.1740338 1.2266411 1.2310025 :EIG00056: 1.3162924 1.3192258 1.3192258 1.5213054 1.5213054 :EIG00061: 1.5233560 1.5233560 1.5713391 1.6141440 1.6514497 :EIG00066: 1.6514497 1.6726529 1.7211072 1.7272541 1.8539732 :EIG00071: 1.9640759 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181742 0.243726 2.00000000 :BAN00031: 31 0.222025 0.268412 2.00000000 :BAN00032: 32 0.235563 0.333771 2.00000000 :BAN00033: 33 0.265236 0.333771 2.00000000 :BAN00034: 34 0.273172 0.347614 2.00000000 :BAN00035: 35 0.287422 0.376136 2.00000000 :BAN00036: 36 0.298831 0.393234 1.93037649 :BAN00037: 37 0.338217 0.422721 1.89624572 :BAN00038: 38 0.338688 0.429473 1.86977221 :BAN00039: 39 0.368844 0.524137 0.19827542 :BAN00040: 40 0.369411 0.554658 0.10533015 :BAN00041: 41 0.439504 0.662236 0.00000000 :BAN00042: 42 0.439545 0.679662 0.00000000 :BAN00043: 43 0.601389 0.820738 0.00000000 :BAN00044: 44 0.605592 0.839663 0.00000000 :BAN00045: 45 0.631572 0.911733 0.00000000 Energy to separate low and high energystates: -0.00630 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88736 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2502 0.0254 2.1570 4.3518 0.0000 1.3145 1.2588 1.2118 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2517 6.0943 -3.4400 0.0151 -0.5019 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2832 0.1781 0.4145 0.2124 6.2351 0.3245 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.219177 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124298 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6399 -0.2158 0.0743 -0.2030 9.9193 -1.2919 0.0002 -2.0361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3625 0.1378 1.0588 0.2165 0.0581 0.3045 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.165335 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878389 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1342 -4.7906 6.0412 -2.6360 0.0087 -0.2611 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2426 0.1888 0.3354 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118566 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316820837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4182202532 = 26.1961858146 sum_i Sigma_oo(i)*n(i)/2= 82.0589518319 *n/2= 82.0604589967 :EORB -0.682396568642 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397559912 Ry :2S 001: 2S -59.324198391 Ry :2PP001: 2P* -51.026194141 Ry :2P 001: 2P -50.108789254 Ry :3S 001: 3S -5.989963381 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.614 0.000 0.000 -81.614 :1S 002: 1S -804.518645088 Ry :2S 002: 2S -99.917475179 Ry :2PP002: 2P* -88.775781578 Ry :2P 002: 2P -86.433249673 Ry :3S 002: 3S -11.515402143 Ry :3PP002: 3P* -7.842935125 Ry :3P 002: 3P -7.528687922 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.345 0.000 0.000 44.345 :1S 003: 1S -91.802412494 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065180 0.000000 14883.185267 14889.250447 :RTO002: 2 27.392132 0.000000 31233.448654 31260.840786 :RTO003: 3 71.067796 0.000000 1081.933568 1153.001365 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342208 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230956 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5290690 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232680 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784461 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003404 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001440 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000570 :DIS : CHARGE DISTANCE ( 0.0003404 for atom 1 spin 1) 0.0001805 :BIG check (qbig,qrms,qtot) 0.113D-03 0.153D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42102 DISTAN 0.0001994 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0004064 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.516D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 1.0001 Expected 0.0923 Next 0.0824 All 0.9957 :INFO : Bounds 0.636D-01 0.200D+00 0.121D+01 0.636D-01 :DIRM : MEMORY 8/8 RESCALE 5.156 RED 1.000 PRED 0.092 NEXT 0.082 :INFO : DMIXM and Projections 0.636D-01 0.824D-01 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.279D-03 ANGLE= 141.6 DEGREES :DIRB : |BROYD|= 0.822D-03 |PRATT|= 0.130D-02 ANGLE= 159.0 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5290832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232637 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429245 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.979 0.000 0.000 14.979 partial forces :FOR003: 3.ATOM 87.920 0.000 0.000 -87.920 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.979 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.920 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.979000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.920000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42238E+00 :EFG001: EFG = 0.30932 *10**21 V / m**2 V20 TOT/SRF= 0.26788 0.02239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15466 0.00000 0.00000 -0.15466 0.00000 0.00000 0.00000 -0.15466 0.00000 0.00000 -0.15466 0.00000 0.00000 0.00000 0.30932 0.00000 0.00000 0.30932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19734 *10**21 V / m**2 V20 TOT/SRF= -1.90295 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09867 0.00000 0.00000 1.09867 0.00000 0.00000 0.00000 1.09867 0.00000 0.00000 1.09867 0.00000 0.00000 0.00000 -2.19734 0.00000 0.00000 -2.19734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43300E+00 :EFG003: EFG = -1.12329 *10**21 V / m**2 V20 TOT/SRF= -0.97280 -0.02386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56165 0.00000 0.00000 0.56165 0.00000 0.00000 0.00000 0.56165 0.00000 0.00000 0.56165 0.00000 0.00000 0.00000 -1.12329 0.00000 0.00000 -1.12329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 96.566 0.000 0.000 96.566 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.257 0.000 0.000 -132.257 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123059E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123059E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215337E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882264E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882264E-02 :DEN : DENSITY INTEGRALS = -6085.420516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52186 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02745 0.52186 -0.54931 v5,v5c,v5x -1.21423 -0.45939 -0.75484 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00115 0.69825 -0.69710 v5,v5c,v5x 0.00115 0.69825 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989951 -5.0989605 -3.5005078 -3.5005078 -3.4944126 :EIG00006: -3.4944126 -3.4931240 -3.4917892 -2.6567561 -2.6567561 :EIG00011: -2.6565370 -2.6565370 -2.6542446 -2.6539512 -1.2933723 :EIG00016: -1.2931879 -1.2926938 -1.2924219 -1.2921663 -1.2921663 :EIG00021: -1.2918213 -1.2918213 -1.2912456 -1.2911891 -0.3412026 :EIG00026: -0.1913300 0.0510347 0.1602257 0.2192315 0.2192315 :EIG00031: 0.2361613 0.3182323 0.3264298 0.3264298 0.3342274 :EIG00036: 0.3932290 0.4069926 0.4069926 0.4353338 0.5387663 :EIG00041: 0.6562713 0.6796276 0.6796276 0.7231229 0.7355293 :EIG00046: 0.8017065 0.8206820 0.8206820 0.9997133 1.0036099 :EIG00051: 1.0963446 1.1740333 1.1740333 1.2266399 1.2310011 :EIG00056: 1.3162914 1.3192241 1.3192241 1.5213051 1.5213051 :EIG00061: 1.5233549 1.5233549 1.5713373 1.6141428 1.6514480 :EIG00066: 1.6514480 1.6726524 1.7211068 1.7272530 1.8539722 :EIG00071: 1.9640762 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181742 0.243724 2.00000000 :BAN00031: 31 0.222023 0.268410 2.00000000 :BAN00032: 32 0.235561 0.333768 2.00000000 :BAN00033: 33 0.265235 0.333768 2.00000000 :BAN00034: 34 0.273170 0.347610 2.00000000 :BAN00035: 35 0.287420 0.376134 2.00000000 :BAN00036: 36 0.298828 0.393233 1.93037607 :BAN00037: 37 0.338215 0.422720 1.89624192 :BAN00038: 38 0.338686 0.429471 1.86976472 :BAN00039: 39 0.368840 0.524135 0.19828721 :BAN00040: 40 0.369407 0.554657 0.10533008 :BAN00041: 41 0.439502 0.662234 0.00000000 :BAN00042: 42 0.439543 0.679659 0.00000000 :BAN00043: 43 0.601386 0.820737 0.00000000 :BAN00044: 44 0.605589 0.839662 0.00000000 :BAN00045: 45 0.631571 0.911731 0.00000000 Energy to separate low and high energystates: -0.00630 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88736 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2502 0.0254 2.1570 4.3518 0.0000 1.3145 1.2588 1.2118 2.4651 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2517 6.0943 -3.4400 0.0151 -0.5019 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2832 0.1781 0.4145 0.2124 6.2351 0.3245 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.217304 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124301 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6399 -0.2158 0.0743 -0.2031 9.9193 -1.2920 0.0002 -2.0361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3625 0.1378 1.0588 0.2165 0.0581 0.3045 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.165277 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878386 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1342 -4.7906 6.0412 -2.6360 0.0087 -0.2611 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2426 0.1888 0.3354 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118556 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.317247156 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4182202532 = 26.1961858146 sum_i Sigma_oo(i)*n(i)/2= 82.0589518319 *n/2= 82.0604589967 :EORB -0.682396568642 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397562104 Ry :2S 001: 2S -59.324202937 Ry :2PP001: 2P* -51.026198420 Ry :2P 001: 2P -50.108793556 Ry :3S 001: 3S -5.989967127 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.579 0.000 0.000 -81.579 :1S 002: 1S -804.518680693 Ry :2S 002: 2S -99.917505325 Ry :2PP002: 2P* -88.775812769 Ry :2P 002: 2P -86.433280731 Ry :3S 002: 3S -11.515417585 Ry :3PP002: 3P* -7.842950356 Ry :3P 002: 3P -7.528702888 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.333 0.000 0.000 44.333 :1S 003: 1S -91.802420613 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065158 0.000000 14883.185484 14889.250642 :RTO002: 2 27.392216 0.000000 31233.449103 31260.841319 :RTO003: 3 71.067942 0.000000 1081.933595 1153.001537 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783864 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5290832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232637 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003419 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001380 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000605 :DIS : CHARGE DISTANCE ( 0.0003419 for atom 1 spin 1) 0.0001801 :BIG check (qbig,qrms,qtot) 0.114D-03 0.153D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42101 DISTAN 0.0002071 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0004223 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 1.0388 Expected 0.0824 Next 0.0761 All 1.0390 :INFO : Bounds 0.612D-01 0.200D+00 0.131D+01 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 5.034 RED 1.039 PRED 0.082 NEXT 0.076 :INFO : DMIXM and Projections 0.612D-01 0.761D-01 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.272D-03 ANGLE= 160.0 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.130D-02 ANGLE= 161.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5290873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232606 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784449 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.987 0.000 0.000 14.987 partial forces :FOR003: 3.ATOM 87.924 0.000 0.000 -87.924 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.987 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.924 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.987000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.924000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42238E+00 :EFG001: EFG = 0.31225 *10**21 V / m**2 V20 TOT/SRF= 0.27042 0.02239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15612 0.00000 0.00000 -0.15612 0.00000 0.00000 0.00000 -0.15612 0.00000 0.00000 -0.15612 0.00000 0.00000 0.00000 0.31225 0.00000 0.00000 0.31225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19865 *10**21 V / m**2 V20 TOT/SRF= -1.90409 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09933 0.00000 0.00000 1.09933 0.00000 0.00000 0.00000 1.09933 0.00000 0.00000 1.09933 0.00000 0.00000 0.00000 -2.19865 0.00000 0.00000 -2.19865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43300E+00 :EFG003: EFG = -1.12333 *10**21 V / m**2 V20 TOT/SRF= -0.97283 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56167 0.00000 0.00000 0.56167 0.00000 0.00000 0.00000 0.56167 0.00000 0.00000 0.56167 0.00000 0.00000 0.00000 -1.12333 0.00000 0.00000 -1.12333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 96.525 0.000 0.000 96.525 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.206 0.000 0.000 -132.206 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122832E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3214401E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3214401E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882214E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882214E-02 :DEN : DENSITY INTEGRALS = -6085.420106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52187 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02745 0.52187 -0.54932 v5,v5c,v5x -1.21423 -0.45939 -0.75485 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00115 0.69825 -0.69710 v5,v5c,v5x 0.00115 0.69825 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989945 -5.0989599 -3.5005050 -3.5005050 -3.4944098 :EIG00006: -3.4944098 -3.4931349 -3.4918001 -2.6567552 -2.6567552 :EIG00011: -2.6565361 -2.6565361 -2.6542439 -2.6539506 -1.2933787 :EIG00016: -1.2931943 -1.2927002 -1.2924283 -1.2921727 -1.2921727 :EIG00021: -1.2918277 -1.2918277 -1.2912519 -1.2911954 -0.3412049 :EIG00026: -0.1913320 0.0510333 0.1602243 0.2192268 0.2192268 :EIG00031: 0.2361640 0.3182276 0.3264256 0.3264256 0.3342218 :EIG00036: 0.3932312 0.4069895 0.4069895 0.4353389 0.5387660 :EIG00041: 0.6562688 0.6796258 0.6796258 0.7231222 0.7355284 :EIG00046: 0.8017057 0.8206824 0.8206824 0.9997118 1.0036092 :EIG00051: 1.0963440 1.1740310 1.1740310 1.2266410 1.2310005 :EIG00056: 1.3162903 1.3192232 1.3192232 1.5213039 1.5213039 :EIG00061: 1.5233553 1.5233553 1.5713361 1.6141384 1.6514469 :EIG00066: 1.6514469 1.6726516 1.7211074 1.7272491 1.8539715 :EIG00071: 1.9640772 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181740 0.243721 2.00000000 :BAN00031: 31 0.222020 0.268408 2.00000000 :BAN00032: 32 0.235557 0.333763 2.00000000 :BAN00033: 33 0.265232 0.333763 2.00000000 :BAN00034: 34 0.273168 0.347605 2.00000000 :BAN00035: 35 0.287418 0.376130 2.00000000 :BAN00036: 36 0.298827 0.393235 1.93037656 :BAN00037: 37 0.338212 0.422717 1.89623334 :BAN00038: 38 0.338684 0.429468 1.86974696 :BAN00039: 39 0.368834 0.524133 0.19831046 :BAN00040: 40 0.369401 0.554656 0.10533267 :BAN00041: 41 0.439501 0.662231 0.00000000 :BAN00042: 42 0.439542 0.679657 0.00000000 :BAN00043: 43 0.601385 0.820737 0.00000000 :BAN00044: 44 0.605587 0.839661 0.00000000 :BAN00045: 45 0.631573 0.911729 0.00000000 Energy to separate low and high energystates: -0.00630 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88736 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234880 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2502 0.0254 2.1570 4.3518 0.0000 1.3146 1.2588 1.2118 2.4651 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2517 6.0943 -3.4400 0.0151 -0.5019 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2832 0.1781 0.4145 0.2124 6.2351 0.3245 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.213074 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124301 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6399 -0.2158 0.0743 -0.2031 9.9193 -1.2920 0.0002 -2.0361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3625 0.1378 1.0588 0.2165 0.0581 0.3045 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.165331 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878381 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1342 -4.7906 6.0412 -2.6360 0.0087 -0.2611 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2426 0.1888 0.3354 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118541 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.317446157 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4182202532 = 26.1961858146 sum_i Sigma_oo(i)*n(i)/2= 82.0589518319 *n/2= 82.0604589967 :EORB -0.682396568642 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397550227 Ry :2S 001: 2S -59.324197519 Ry :2PP001: 2P* -51.026192180 Ry :2P 001: 2P -50.108787389 Ry :3S 001: 3S -5.989968735 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.536 0.000 0.000 -81.536 :1S 002: 1S -804.518694238 Ry :2S 002: 2S -99.917517301 Ry :2PP002: 2P* -88.775825066 Ry :2P 002: 2P -86.433292988 Ry :3S 002: 3S -11.515424499 Ry :3PP002: 3P* -7.842957195 Ry :3P 002: 3P -7.528709634 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.316 0.000 0.000 44.316 :1S 003: 1S -91.802418914 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065183 0.000000 14883.185432 14889.250616 :RTO002: 2 27.392257 0.000000 31233.449259 31260.841516 :RTO003: 3 71.067901 0.000000 1081.933613 1153.001514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342505 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783809 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5290873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232606 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784449 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001369 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000674 :DIS : CHARGE DISTANCE ( 0.0003540 for atom 1 spin 1) 0.0001861 :BIG check (qbig,qrms,qtot) 0.118D-03 0.157D-03 0.186D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42101 DISTAN 0.0002176 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0004452 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 1.0525 Expected 0.0761 Next 0.0860 All 1.0540 :INFO : Bounds 0.581D-01 0.200D+00 0.116D+01 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 4.896 RED 1.053 PRED 0.076 NEXT 0.086 :INFO : DMIXM and Projections 0.581D-01 0.860D-01 :DIRP : |BROYD|= 0.330D-03 |PRATT|= 0.264D-03 ANGLE= 140.3 DEGREES :DIRB : |BROYD|= 0.148D-02 |PRATT|= 0.130D-02 ANGLE= 155.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5290758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232592 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784479 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.989 0.000 0.000 14.989 partial forces :FOR003: 3.ATOM 87.890 0.000 0.000 -87.890 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.989 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.890 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.989000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.890000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42237E+00 :EFG001: EFG = 0.31915 *10**21 V / m**2 V20 TOT/SRF= 0.27640 0.02237 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15958 0.00000 0.00000 -0.15958 0.00000 0.00000 0.00000 -0.15958 0.00000 0.00000 -0.15958 0.00000 0.00000 0.00000 0.31915 0.00000 0.00000 0.31915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.19926 *10**21 V / m**2 V20 TOT/SRF= -1.90461 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09963 0.00000 0.00000 1.09963 0.00000 0.00000 0.00000 1.09963 0.00000 0.00000 1.09963 0.00000 0.00000 0.00000 -2.19926 0.00000 0.00000 -2.19926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43300E+00 :EFG003: EFG = -1.12333 *10**21 V / m**2 V20 TOT/SRF= -0.97283 -0.02383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56166 0.00000 0.00000 0.56166 0.00000 0.00000 0.00000 0.56166 0.00000 0.00000 0.56166 0.00000 0.00000 0.00000 -1.12333 0.00000 0.00000 -1.12333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 96.457 0.000 0.000 96.457 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.122 0.000 0.000 -132.122 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3213361E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3213361E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882095E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882095E-02 :DEN : DENSITY INTEGRALS = -6085.419765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52188 -0.45938 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02744 0.52188 -0.54932 v5,v5c,v5x -1.21423 -0.45938 -0.75484 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00115 0.69826 -0.69710 v5,v5c,v5x 0.00115 0.69826 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989911 -5.0989565 -3.5005010 -3.5005010 -3.4944057 :EIG00006: -3.4944057 -3.4931543 -3.4918195 -2.6567513 -2.6567513 :EIG00011: -2.6565322 -2.6565322 -2.6542409 -2.6539476 -1.2933774 :EIG00016: -1.2931930 -1.2926989 -1.2924270 -1.2921721 -1.2921721 :EIG00021: -1.2918271 -1.2918271 -1.2912516 -1.2911951 -0.3412079 :EIG00026: -0.1913340 0.0510317 0.1602219 0.2192194 0.2192194 :EIG00031: 0.2361685 0.3182195 0.3264192 0.3264192 0.3342121 :EIG00036: 0.3932351 0.4069849 0.4069849 0.4353468 0.5387666 :EIG00041: 0.6562660 0.6796238 0.6796238 0.7231219 0.7355274 :EIG00046: 0.8017055 0.8206846 0.8206846 0.9997099 1.0036091 :EIG00051: 1.0963444 1.1740283 1.1740283 1.2266447 1.2310003 :EIG00056: 1.3162900 1.3192234 1.3192234 1.5213028 1.5213028 :EIG00061: 1.5233578 1.5233578 1.5713354 1.6141318 1.6514464 :EIG00066: 1.6514464 1.6726518 1.7211084 1.7272431 1.8539709 :EIG00071: 1.9640797 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181736 0.243717 2.00000000 :BAN00031: 31 0.222016 0.268404 2.00000000 :BAN00032: 32 0.235551 0.333756 2.00000000 :BAN00033: 33 0.265226 0.333756 2.00000000 :BAN00034: 34 0.273163 0.347596 2.00000000 :BAN00035: 35 0.287414 0.376122 2.00000000 :BAN00036: 36 0.298825 0.393239 1.93037765 :BAN00037: 37 0.338207 0.422712 1.89622020 :BAN00038: 38 0.338681 0.429463 1.86971849 :BAN00039: 39 0.368825 0.524131 0.19834742 :BAN00040: 40 0.369392 0.554656 0.10533623 :BAN00041: 41 0.439499 0.662229 0.00000000 :BAN00042: 42 0.439540 0.679655 0.00000000 :BAN00043: 43 0.601384 0.820738 0.00000000 :BAN00044: 44 0.605586 0.839661 0.00000000 :BAN00045: 45 0.631576 0.911727 0.00000000 Energy to separate low and high energystates: -0.00630 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88736 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234918 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2502 0.0254 2.1570 4.3518 0.0000 1.3146 1.2587 1.2117 2.4652 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2518 6.0943 -3.4400 0.0151 -0.5019 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2832 0.1781 0.4145 0.2124 6.2351 0.3245 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.205879 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6399 -0.2158 0.0743 -0.2031 9.9193 -1.2920 0.0002 -2.0360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3625 0.1378 1.0587 0.2165 0.0581 0.3045 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.165573 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1342 -4.7906 6.0412 -2.6360 0.0087 -0.2611 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2426 0.1888 0.3354 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118502 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.317511164 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4182202532 = 26.1961858146 sum_i Sigma_oo(i)*n(i)/2= 82.0589518319 *n/2= 82.0604589967 :EORB -0.682396568642 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397585357 Ry :2S 001: 2S -59.324214883 Ry :2PP001: 2P* -51.026211843 Ry :2P 001: 2P -50.108806848 Ry :3S 001: 3S -5.989972322 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.488 0.000 0.000 -81.488 :1S 002: 1S -804.518685669 Ry :2S 002: 2S -99.917511227 Ry :2PP002: 2P* -88.775818570 Ry :2P 002: 2P -86.433286545 Ry :3S 002: 3S -11.515423188 Ry :3PP002: 3P* -7.842955950 Ry :3P 002: 3P -7.528708470 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.296 0.000 0.000 44.296 :1S 003: 1S -91.802414437 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065218 0.000000 14883.185655 14889.250874 :RTO002: 2 27.392272 0.000000 31233.449081 31260.841353 :RTO003: 3 71.067740 0.000000 1081.933642 1153.001383 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247679 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342879 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230946 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783683 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5290758 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232592 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784479 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003771 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001377 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000838 :DIS : CHARGE DISTANCE ( 0.0003771 for atom 1 spin 1) 0.0001995 :BIG check (qbig,qrms,qtot) 0.126D-03 0.167D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42101 DISTAN 0.0002305 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0004743 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 1.0624 Expected 0.0860 Next 0.0598 All 1.0653 :INFO : Bounds 0.545D-01 0.200D+00 0.167D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 4.781 RED 1.062 PRED 0.086 NEXT 0.060 :INFO : DMIXM and Projections 0.545D-01 0.598D-01 :DIRP : |BROYD|= 0.405D-03 |PRATT|= 0.256D-03 ANGLE= 37.1 DEGREES :DIRB : |BROYD|= 0.187D-02 |PRATT|= 0.130D-02 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5290874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232553 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784507 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429261 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.969 0.000 0.000 14.969 partial forces :FOR003: 3.ATOM 87.826 0.000 0.000 -87.826 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.969 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.826 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.969000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.826000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42238E+00 :EFG001: EFG = 0.31178 *10**21 V / m**2 V20 TOT/SRF= 0.27001 0.02238 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15589 0.00000 0.00000 -0.15589 0.00000 0.00000 0.00000 -0.15589 0.00000 0.00000 -0.15589 0.00000 0.00000 0.00000 0.31178 0.00000 0.00000 0.31178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19741 *10**21 V / m**2 V20 TOT/SRF= -1.90301 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09870 0.00000 0.00000 1.09870 0.00000 0.00000 0.00000 1.09870 0.00000 0.00000 1.09870 0.00000 0.00000 0.00000 -2.19741 0.00000 0.00000 -2.19741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43300E+00 :EFG003: EFG = -1.12336 *10**21 V / m**2 V20 TOT/SRF= -0.97286 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56168 0.00000 0.00000 0.56168 0.00000 0.00000 0.00000 0.56168 0.00000 0.00000 0.56168 0.00000 0.00000 0.00000 -1.12336 0.00000 0.00000 -1.12336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 96.586 0.000 0.000 96.586 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.219 0.000 0.000 -132.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3214755E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3214755E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882211E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882211E-02 :DEN : DENSITY INTEGRALS = -6085.420035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52187 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02745 0.52187 -0.54932 v5,v5c,v5x -1.21423 -0.45939 -0.75484 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00115 0.69826 -0.69711 v5,v5c,v5x 0.00115 0.69826 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989906 -5.0989560 -3.5005074 -3.5005074 -3.4944122 :EIG00006: -3.4944122 -3.4931321 -3.4917973 -2.6567510 -2.6567510 :EIG00011: -2.6565319 -2.6565319 -2.6542397 -2.6539464 -1.2933835 :EIG00016: -1.2931991 -1.2927050 -1.2924331 -1.2921780 -1.2921780 :EIG00021: -1.2918330 -1.2918330 -1.2912573 -1.2912009 -0.3412060 :EIG00026: -0.1913330 0.0510320 0.1602223 0.2192265 0.2192265 :EIG00031: 0.2361605 0.3182280 0.3264252 0.3264252 0.3342225 :EIG00036: 0.3932283 0.4069890 0.4069890 0.4353352 0.5387645 :EIG00041: 0.6562678 0.6796254 0.6796254 0.7231223 0.7355272 :EIG00046: 0.8017058 0.8206809 0.8206809 0.9997114 1.0036085 :EIG00051: 1.0963431 1.1740304 1.1740304 1.2266402 1.2309991 :EIG00056: 1.3162898 1.3192222 1.3192222 1.5213033 1.5213033 :EIG00061: 1.5233538 1.5233538 1.5713350 1.6141379 1.6514463 :EIG00066: 1.6514463 1.6726512 1.7211060 1.7272492 1.8539711 :EIG00071: 1.9640764 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181738 0.243720 2.00000000 :BAN00031: 31 0.222020 0.268407 2.00000000 :BAN00032: 32 0.235557 0.333763 2.00000000 :BAN00033: 33 0.265231 0.333763 2.00000000 :BAN00034: 34 0.273167 0.347605 2.00000000 :BAN00035: 35 0.287417 0.376130 2.00000000 :BAN00036: 36 0.298825 0.393233 1.93037667 :BAN00037: 37 0.338211 0.422716 1.89623792 :BAN00038: 38 0.338683 0.429467 1.86975563 :BAN00039: 39 0.368834 0.524133 0.19829859 :BAN00040: 40 0.369401 0.554655 0.10533119 :BAN00041: 41 0.439500 0.662230 0.00000000 :BAN00042: 42 0.439541 0.679657 0.00000000 :BAN00043: 43 0.601384 0.820737 0.00000000 :BAN00044: 44 0.605587 0.839661 0.00000000 :BAN00045: 45 0.631571 0.911728 0.00000000 Energy to separate low and high energystates: -0.00630 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88736 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48226 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5089 6.2502 0.0254 2.1570 4.3518 0.0000 1.3146 1.2588 1.2118 2.4651 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2517 6.0943 -3.4400 0.0151 -0.5019 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2832 0.1781 0.4145 0.2124 6.2351 0.3245 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.214673 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124304 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6399 -0.2158 0.0743 -0.2031 9.9193 -1.2920 0.0002 -2.0361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3625 0.1378 1.0588 0.2165 0.0581 0.3045 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.165445 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878380 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1342 -4.7906 6.0412 -2.6360 0.0087 -0.2611 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2426 0.1888 0.3354 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118544 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.317520788 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4182202532 = 26.1961858146 sum_i Sigma_oo(i)*n(i)/2= 82.0589518319 *n/2= 82.0604589967 :EORB -0.682396568642 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397532995 Ry :2S 001: 2S -59.324189142 Ry :2PP001: 2P* -51.026182651 Ry :2P 001: 2P -50.108777962 Ry :3S 001: 3S -5.989969322 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.589 0.000 0.000 -81.589 :1S 002: 1S -804.518702304 Ry :2S 002: 2S -99.917524846 Ry :2PP002: 2P* -88.775832710 Ry :2P 002: 2P -86.433300618 Ry :3S 002: 3S -11.515430048 Ry :3PP002: 3P* -7.842962680 Ry :3P 002: 3P -7.528715070 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.324 0.000 0.000 44.324 :1S 003: 1S -91.802411017 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.065196 0.000000 14883.185381 14889.250578 :RTO002: 2 27.392290 0.000000 31233.449355 31260.841645 :RTO003: 3 71.067728 0.000000 1081.933613 1153.001341 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248045 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783796 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5290874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232553 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784507 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003582 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001323 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000782 :DIS : CHARGE DISTANCE ( 0.0003582 for atom 1 spin 1) 0.0001896 :BIG check (qbig,qrms,qtot) 0.119D-03 0.159D-03 0.190D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42101 DISTAN 0.0002144 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0004393 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 0.9281 Expected 0.0598 Next 0.1483 All 0.9263 :INFO : Bounds 0.589D-01 0.200D+00 0.674D+00 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 4.865 RED 0.928 PRED 0.060 NEXT 0.148 :INFO : DMIXM and Projections 0.589D-01 0.148D+00 :DIRP : |BROYD|= 0.443D-02 |PRATT|= 0.262D-03 ANGLE= 19.1 DEGREES :DIRB : |BROYD|= 0.207D-01 |PRATT|= 0.130D-02 ANGLE= 10.4 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5290260 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337732 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232581 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429252 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.997 0.000 0.000 14.997 partial forces :FOR003: 3.ATOM 87.895 0.000 0.000 -87.895 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.997 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.895 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.997000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.895000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42246E+00 :EFG001: EFG = 0.27391 *10**21 V / m**2 V20 TOT/SRF= 0.23721 0.02255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13696 0.00000 0.00000 -0.13696 0.00000 0.00000 0.00000 -0.13696 0.00000 0.00000 -0.13696 0.00000 0.00000 0.00000 0.27391 0.00000 0.00000 0.27391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.17138 *10**21 V / m**2 V20 TOT/SRF= -1.88047 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08569 0.00000 0.00000 1.08569 0.00000 0.00000 0.00000 1.08569 0.00000 0.00000 1.08569 0.00000 0.00000 0.00000 -2.17138 0.00000 0.00000 -2.17138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43297E+00 :EFG003: EFG = -1.12286 *10**21 V / m**2 V20 TOT/SRF= -0.97243 -0.02395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 -1.12286 0.00000 0.00000 -1.12286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.061 0.000 0.000 99.061 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.227 0.000 0.000 -133.227 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231069E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231069E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883320E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883320E-02 :DEN : DENSITY INTEGRALS = -6085.425246 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52173 -0.45940 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02756 0.52173 -0.54929 v5,v5c,v5x -1.21418 -0.45940 -0.75478 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69826 -0.69713 v5,v5c,v5x 0.00113 0.69826 -0.69713 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989917 -5.0989570 -3.5005239 -3.5005239 -3.4944291 :EIG00006: -3.4944291 -3.4929844 -3.4916495 -2.6567546 -2.6567546 :EIG00011: -2.6565355 -2.6565355 -2.6542389 -2.6539456 -1.2933381 :EIG00016: -1.2931537 -1.2926592 -1.2923873 -1.2921360 -1.2921360 :EIG00021: -1.2917910 -1.2917910 -1.2912183 -1.2911618 -0.3411738 :EIG00026: -0.1913092 0.0510401 0.1602597 0.2193005 0.2193005 :EIG00031: 0.2361417 0.3182824 0.3264896 0.3264896 0.3342912 :EIG00036: 0.3932223 0.4070365 0.4070365 0.4352838 0.5387454 :EIG00041: 0.6563010 0.6796471 0.6796471 0.7231173 0.7355539 :EIG00046: 0.8017066 0.8206610 0.8206610 0.9997262 1.0036143 :EIG00051: 1.0963388 1.1740642 1.1740642 1.2266117 1.2309898 :EIG00056: 1.3163028 1.3192286 1.3192286 1.5213190 1.5213190 :EIG00061: 1.5233284 1.5233284 1.5713402 1.6142081 1.6514580 :EIG00066: 1.6514580 1.6726482 1.7211015 1.7273088 1.8539713 :EIG00071: 1.9640504 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181784 0.243758 2.00000000 :BAN00031: 31 0.222064 0.268441 2.00000000 :BAN00032: 32 0.235622 0.333839 2.00000000 :BAN00033: 33 0.265276 0.333839 2.00000000 :BAN00034: 34 0.273208 0.347683 2.00000000 :BAN00035: 35 0.287452 0.376187 2.00000000 :BAN00036: 36 0.298834 0.393227 1.93036958 :BAN00037: 37 0.338261 0.422766 1.89631614 :BAN00038: 38 0.338719 0.429520 1.86992712 :BAN00039: 39 0.368923 0.524150 0.19805967 :BAN00040: 40 0.369490 0.554655 0.10532749 :BAN00041: 41 0.439510 0.662261 0.00000000 :BAN00042: 42 0.439551 0.679678 0.00000000 :BAN00043: 43 0.601404 0.820723 0.00000000 :BAN00044: 44 0.605608 0.839669 0.00000000 :BAN00045: 45 0.631542 0.911751 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88738 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4443 6.5088 6.2499 0.0254 2.1570 4.3518 0.0000 1.3143 1.2592 1.2121 2.4643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2517 6.0943 -3.4400 0.0151 -0.5019 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2832 0.1782 0.4145 0.2125 6.2348 0.3246 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.266409 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124346 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9774 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6399 -0.2158 0.0743 -0.2030 9.9193 -1.2919 0.0002 -2.0365 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3625 0.1378 1.0588 0.2165 0.0581 0.3046 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.165515 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878489 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1343 -4.7906 6.0412 -2.6360 0.0087 -0.2611 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2427 0.1889 0.3354 0.2217 0.0986 0.2561 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118864 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315251757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4182202532 = 26.1961858146 sum_i Sigma_oo(i)*n(i)/2= 82.0589518319 *n/2= 82.0604589967 :EORB -0.682396568642 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397507331 Ry :2S 001: 2S -59.324176174 Ry :2PP001: 2P* -51.026168812 Ry :2P 001: 2P -50.108764195 Ry :3S 001: 3S -5.989933534 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.251 0.000 0.000 -83.251 :1S 002: 1S -804.518606204 Ry :2S 002: 2S -99.917442569 Ry :2PP002: 2P* -88.775747614 Ry :2P 002: 2P -86.433215875 Ry :3S 002: 3S -11.515385177 Ry :3PP002: 3P* -7.842918084 Ry :3P 002: 3P -7.528671055 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.636 0.000 0.000 44.636 :1S 003: 1S -91.802379622 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.064845 0.000000 14883.183675 14889.248520 :RTO002: 2 27.391966 0.000000 31233.448338 31260.840305 :RTO003: 3 71.067923 0.000000 1081.933196 1153.001119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5252714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231434 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784887 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5290260 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337732 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232581 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000994 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001220 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001303 :DIS : CHARGE DISTANCE ( 0.0001303 for atom 3 spin 1) 0.0001173 :BIG check (qbig,qrms,qtot) 0.434D-04 0.834D-04 0.117D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42111 DISTAN 0.0000550 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000505 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.1986 Expected 0.1483 Next 0.7415 All 0.1229 :INFO : Bounds 0.118D+00 0.200D+00 0.135D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 4.565 RED 0.199 PRED 0.148 NEXT 0.742 :INFO : DMIXM and Projections 0.118D+00 0.742D+00 :DIRP : |BROYD|= 0.254D-03 |PRATT|= 0.126D-03 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.853D-03 |PRATT|= 0.319D-03 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5290143 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232338 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784643 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429164 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.810 0.000 0.000 15.810 partial forces :FOR003: 3.ATOM 88.591 0.000 0.000 -88.591 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.810 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.591 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.810000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.591000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42245E+00 :EFG001: EFG = 0.28032 *10**21 V / m**2 V20 TOT/SRF= 0.24277 0.02253 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14016 0.00000 0.00000 -0.14016 0.00000 0.00000 0.00000 -0.14016 0.00000 0.00000 -0.14016 0.00000 0.00000 0.00000 0.28032 0.00000 0.00000 0.28032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.17046 *10**21 V / m**2 V20 TOT/SRF= -1.87967 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08523 0.00000 0.00000 1.08523 0.00000 0.00000 0.00000 1.08523 0.00000 0.00000 1.08523 0.00000 0.00000 0.00000 -2.17046 0.00000 0.00000 -2.17046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43297E+00 :EFG003: EFG = -1.12291 *10**21 V / m**2 V20 TOT/SRF= -0.97247 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56146 0.00000 0.00000 0.56146 0.00000 0.00000 0.00000 0.56146 0.00000 0.00000 0.56146 0.00000 0.00000 0.00000 -1.12291 0.00000 0.00000 -1.12291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.939 0.000 0.000 98.939 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.193 0.000 0.000 -133.193 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124183E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124183E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232171E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232171E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882939E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882939E-02 :DEN : DENSITY INTEGRALS = -6085.422304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52173 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02756 0.52173 -0.54929 v5,v5c,v5x -1.21418 -0.45939 -0.75478 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69826 -0.69712 v5,v5c,v5x 0.00113 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989871 -5.0989524 -3.5005130 -3.5005130 -3.4944181 :EIG00006: -3.4944181 -3.4929958 -3.4916608 -2.6567492 -2.6567492 :EIG00011: -2.6565301 -2.6565301 -2.6542341 -2.6539408 -1.2933736 :EIG00016: -1.2931892 -1.2926950 -1.2924231 -1.2921724 -1.2921724 :EIG00021: -1.2918273 -1.2918273 -1.2912547 -1.2911983 -0.3411789 :EIG00026: -0.1913163 0.0510369 0.1602652 0.2192989 0.2192989 :EIG00031: 0.2361520 0.3182780 0.3264873 0.3264873 0.3342870 :EIG00036: 0.3932351 0.4070348 0.4070348 0.4352965 0.5387397 :EIG00041: 0.6562947 0.6796425 0.6796425 0.7231145 0.7355540 :EIG00046: 0.8017045 0.8206596 0.8206596 0.9997226 1.0036138 :EIG00051: 1.0963387 1.1740627 1.1740627 1.2266095 1.2309836 :EIG00056: 1.3162996 1.3192241 1.3192241 1.5213185 1.5213185 :EIG00061: 1.5233254 1.5233254 1.5713347 1.6142049 1.6514558 :EIG00066: 1.6514558 1.6726470 1.7211019 1.7273056 1.8539687 :EIG00071: 1.9640509 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181786 0.243757 2.00000000 :BAN00031: 31 0.222062 0.268442 2.00000000 :BAN00032: 32 0.235621 0.333837 2.00000000 :BAN00033: 33 0.265275 0.333837 2.00000000 :BAN00034: 34 0.273208 0.347681 2.00000000 :BAN00035: 35 0.287453 0.376183 2.00000000 :BAN00036: 36 0.298830 0.393239 1.93036952 :BAN00037: 37 0.338263 0.422764 1.89629268 :BAN00038: 38 0.338725 0.429518 1.86988410 :BAN00039: 39 0.368923 0.524147 0.19811170 :BAN00040: 40 0.369489 0.554651 0.10534200 :BAN00041: 41 0.439510 0.662255 0.00000000 :BAN00042: 42 0.439551 0.679673 0.00000000 :BAN00043: 43 0.601402 0.820719 0.00000000 :BAN00044: 44 0.605606 0.839667 0.00000000 :BAN00045: 45 0.631544 0.911747 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88738 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234951 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5087 6.2505 0.0254 2.1570 4.3517 0.0000 1.3152 1.2597 1.2112 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1652 -0.2507 6.0972 -3.4384 0.0148 -0.5096 0.0044 -0.6617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1800 0.4115 0.2134 6.2357 0.3245 0.0210 0.2624 :VZZ001: EFG INSIDE SPHERE 1 = 0.229364 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6157 -0.2171 0.0816 -0.2011 9.9194 -1.2919 0.0002 -2.0175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3867 0.1349 1.0516 0.2174 0.0579 0.3051 0.0090 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.164174 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878388 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1408 -4.7765 6.0404 -2.6364 0.0086 -0.2632 0.0015 -0.4373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2361 0.1914 0.3363 0.2214 0.0988 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117370 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315741512 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3854365995 = 26.1923322242 sum_i Sigma_oo(i)*n(i)/2= 82.0348667931 *n/2= 82.0441007275 :EORB -0.684811055832 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397537127 Ry :2S 001: 2S -59.324189309 Ry :2PP001: 2P* -51.026184105 Ry :2P 001: 2P -50.108779293 Ry :3S 001: 3S -5.989930131 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.167 0.000 0.000 -83.167 :1S 002: 1S -804.518682905 Ry :2S 002: 2S -99.917508655 Ry :2PP002: 2P* -88.775815672 Ry :2P 002: 2P -86.433283683 Ry :3S 002: 3S -11.515424364 Ry :3PP002: 3P* -7.842956850 Ry :3P 002: 3P -7.528709328 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.614 0.000 0.000 44.614 :1S 003: 1S -91.802373465 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.064556 0.000000 14883.184631 14889.249186 :RTO002: 2 27.390435 0.000000 31233.449171 31260.839607 :RTO003: 3 71.067235 0.000000 1081.933268 1153.000503 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5246359 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343210 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231075 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5290143 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232338 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784643 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001136 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000794 :DIS : CHARGE DISTANCE ( 0.0007215 for atom 1 spin 1) 0.0003048 :BIG check (qbig,qrms,qtot) 0.241D-03 0.300D-03 0.305D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42110 DISTAN 0.0000845 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001596 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 2.4851 Expected 0.7415 Next 0.2604 All 2.9675 :INFO : Bounds 0.589D-01 0.200D+00 0.384D+00 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 4.547 RED 2.485 PRED 0.742 NEXT 0.260 :INFO : DMIXM and Projections 0.589D-01 0.260D+00 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.965D-04 ANGLE= 123.0 DEGREES :DIRB : |BROYD|= 0.357D-03 |PRATT|= 0.473D-03 ANGLE= 117.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5290247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337868 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232459 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784549 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431445 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.772 0.000 0.000 15.772 partial forces :FOR003: 3.ATOM 88.579 0.000 0.000 -88.579 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.772 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.579 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.772000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.579000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42246E+00 :EFG001: EFG = 0.27812 *10**21 V / m**2 V20 TOT/SRF= 0.24086 0.02255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13906 0.00000 0.00000 -0.13906 0.00000 0.00000 0.00000 -0.13906 0.00000 0.00000 -0.13906 0.00000 0.00000 0.00000 0.27812 0.00000 0.00000 0.27812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.17241 *10**21 V / m**2 V20 TOT/SRF= -1.88136 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08620 0.00000 0.00000 1.08620 0.00000 0.00000 0.00000 1.08620 0.00000 0.00000 1.08620 0.00000 0.00000 0.00000 -2.17241 0.00000 0.00000 -2.17241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43297E+00 :EFG003: EFG = -1.12285 *10**21 V / m**2 V20 TOT/SRF= -0.97242 -0.02395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 -1.12285 0.00000 0.00000 -1.12285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.928 0.000 0.000 98.928 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.202 0.000 0.000 -133.202 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124214E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124214E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231662E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231662E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883132E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883132E-02 :DEN : DENSITY INTEGRALS = -6085.423235 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52173 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02756 0.52173 -0.54929 v5,v5c,v5x -1.21417 -0.45939 -0.75478 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69826 -0.69713 v5,v5c,v5x 0.00113 0.69826 -0.69713 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989884 -5.0989537 -3.5005163 -3.5005163 -3.4944214 :EIG00006: -3.4944214 -3.4929999 -3.4916650 -2.6567508 -2.6567508 :EIG00011: -2.6565317 -2.6565317 -2.6542351 -2.6539417 -1.2933618 :EIG00016: -1.2931774 -1.2926831 -1.2924112 -1.2921592 -1.2921592 :EIG00021: -1.2918141 -1.2918141 -1.2912411 -1.2911847 -0.3411761 :EIG00026: -0.1913133 0.0510392 0.1602659 0.2192976 0.2192976 :EIG00031: 0.2361511 0.3182750 0.3264864 0.3264864 0.3342831 :EIG00036: 0.3932325 0.4070345 0.4070345 0.4352941 0.5387426 :EIG00041: 0.6562978 0.6796425 0.6796425 0.7231127 0.7355552 :EIG00046: 0.8017025 0.8206611 0.8206611 0.9997234 1.0036148 :EIG00051: 1.0963378 1.1740636 1.1740636 1.2266094 1.2309869 :EIG00056: 1.3163002 1.3192255 1.3192255 1.5213188 1.5213188 :EIG00061: 1.5233272 1.5233272 1.5713370 1.6142072 1.6514562 :EIG00066: 1.6514562 1.6726453 1.7211028 1.7273067 1.8539701 :EIG00071: 1.9640496 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181787 0.243757 2.00000000 :BAN00031: 31 0.222061 0.268440 2.00000000 :BAN00032: 32 0.235621 0.333836 2.00000000 :BAN00033: 33 0.265276 0.333836 2.00000000 :BAN00034: 34 0.273207 0.347678 2.00000000 :BAN00035: 35 0.287451 0.376182 2.00000000 :BAN00036: 36 0.298831 0.393237 1.93036890 :BAN00037: 37 0.338261 0.422764 1.89629421 :BAN00038: 38 0.338722 0.429519 1.86988582 :BAN00039: 39 0.368920 0.524147 0.19811450 :BAN00040: 40 0.369486 0.554654 0.10533719 :BAN00041: 41 0.439508 0.662258 0.00000000 :BAN00042: 42 0.439549 0.679674 0.00000000 :BAN00043: 43 0.601402 0.820720 0.00000000 :BAN00044: 44 0.605605 0.839667 0.00000000 :BAN00045: 45 0.631543 0.911749 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88738 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234984 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5087 6.2505 0.0254 2.1570 4.3517 0.0000 1.3152 1.2597 1.2112 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1652 -0.2506 6.0972 -3.4384 0.0148 -0.5096 0.0044 -0.6617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1800 0.4115 0.2134 6.2358 0.3245 0.0210 0.2624 :VZZ001: EFG INSIDE SPHERE 1 = 0.229027 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124290 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6157 -0.2171 0.0816 -0.2011 9.9194 -1.2919 0.0002 -2.0175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3867 0.1349 1.0516 0.2174 0.0579 0.3051 0.0090 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.163844 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878387 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1408 -4.7765 6.0404 -2.6364 0.0086 -0.2632 0.0015 -0.4373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2361 0.1914 0.3363 0.2214 0.0988 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117376 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315558007 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3854365995 = 26.1923322242 sum_i Sigma_oo(i)*n(i)/2= 82.0348667931 *n/2= 82.0441007275 :EORB -0.684811055832 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397521221 Ry :2S 001: 2S -59.324186226 Ry :2PP001: 2P* -51.026179479 Ry :2P 001: 2P -50.108774804 Ry :3S 001: 3S -5.989933953 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.135 0.000 0.000 -83.135 :1S 002: 1S -804.518662055 Ry :2S 002: 2S -99.917489632 Ry :2PP002: 2P* -88.775796303 Ry :2P 002: 2P -86.433264359 Ry :3S 002: 3S -11.515410738 Ry :3PP002: 3P* -7.842943347 Ry :3P 002: 3P -7.528695937 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.613 0.000 0.000 44.613 :1S 003: 1S -91.802369092 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.064554 0.000000 14883.184200 14889.248754 :RTO002: 2 27.390273 0.000000 31233.448993 31260.839265 :RTO003: 3 71.067276 0.000000 1081.933209 1153.000485 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5246119 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343544 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230875 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783870 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5290247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337868 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232459 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784549 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007683 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001398 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000878 :DIS : CHARGE DISTANCE ( 0.0007683 for atom 1 spin 1) 0.0003320 :BIG check (qbig,qrms,qtot) 0.256D-03 0.321D-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 5.42110 DISTAN 0.0000893 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001699 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 1.0601 Expected 0.2604 Next 0.1536 All 1.0640 :INFO : Bounds 0.553D-01 0.200D+00 0.651D+00 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.530 RED 1.060 PRED 0.260 NEXT 0.154 :INFO : DMIXM and Projections 0.553D-01 0.154D+00 :DIRP : |BROYD|= 0.498D-03 |PRATT|= 0.954D-04 ANGLE= 51.3 DEGREES :DIRB : |BROYD|= 0.170D-02 |PRATT|= 0.473D-03 ANGLE= 58.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5289736 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231973 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784969 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.793 0.000 0.000 15.793 partial forces :FOR003: 3.ATOM 88.589 0.000 0.000 -88.589 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.793 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.589 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.793000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.589000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.28626 *10**21 V / m**2 V20 TOT/SRF= 0.24791 0.02247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14313 0.00000 0.00000 -0.14313 0.00000 0.00000 0.00000 -0.14313 0.00000 0.00000 -0.14313 0.00000 0.00000 0.00000 0.28626 0.00000 0.00000 0.28626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16339 *10**21 V / m**2 V20 TOT/SRF= -1.87355 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08169 0.00000 0.00000 1.08169 0.00000 0.00000 0.00000 1.08169 0.00000 0.00000 1.08169 0.00000 0.00000 0.00000 -2.16339 0.00000 0.00000 -2.16339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12311 *10**21 V / m**2 V20 TOT/SRF= -0.97265 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 -1.12311 0.00000 0.00000 -1.12311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.950 0.000 0.000 98.950 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.160 0.000 0.000 -133.160 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124217E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233955E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233955E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882285E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882285E-02 :DEN : DENSITY INTEGRALS = -6085.419975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52173 -0.45941 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02756 0.52173 -0.54929 v5,v5c,v5x -1.21419 -0.45941 -0.75478 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69826 -0.69712 v5,v5c,v5x 0.00113 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989836 -5.0989489 -3.5005027 -3.5005027 -3.4944076 :EIG00006: -3.4944076 -3.4929738 -3.4916388 -2.6567449 -2.6567449 :EIG00011: -2.6565258 -2.6565258 -2.6542320 -2.6539387 -1.2934052 :EIG00016: -1.2932208 -1.2927268 -1.2924549 -1.2922090 -1.2922090 :EIG00021: -1.2918640 -1.2918640 -1.2912928 -1.2912364 -0.3411878 :EIG00026: -0.1913251 0.0510295 0.1602611 0.2193052 0.2193052 :EIG00031: 0.2361527 0.3182919 0.3264920 0.3264920 0.3343047 :EIG00036: 0.3932421 0.4070371 0.4070371 0.4353025 0.5387310 :EIG00041: 0.6562853 0.6796448 0.6796448 0.7231226 0.7355498 :EIG00046: 0.8017129 0.8206545 0.8206545 0.9997207 1.0036105 :EIG00051: 1.0963420 1.1740596 1.1740596 1.2266107 1.2309733 :EIG00056: 1.3162981 1.3192200 1.3192200 1.5213170 1.5213170 :EIG00061: 1.5233200 1.5233200 1.5713277 1.6141973 1.6514549 :EIG00066: 1.6514549 1.6726538 1.7210986 1.7273023 1.8539643 :EIG00071: 1.9640558 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181781 0.243760 2.00000000 :BAN00031: 31 0.222066 0.268450 2.00000000 :BAN00032: 32 0.235621 0.333844 2.00000000 :BAN00033: 33 0.265274 0.333844 2.00000000 :BAN00034: 34 0.273213 0.347694 2.00000000 :BAN00035: 35 0.287462 0.376188 2.00000000 :BAN00036: 36 0.298828 0.393246 1.93037235 :BAN00037: 37 0.338273 0.422763 1.89629493 :BAN00038: 38 0.338732 0.429516 1.86989247 :BAN00039: 39 0.368936 0.524149 0.19808355 :BAN00040: 40 0.369503 0.554643 0.10535670 :BAN00041: 41 0.439522 0.662246 0.00000000 :BAN00042: 42 0.439563 0.679676 0.00000000 :BAN00043: 43 0.601406 0.820719 0.00000000 :BAN00044: 44 0.605610 0.839664 0.00000000 :BAN00045: 45 0.631544 0.911740 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88739 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234832 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5087 6.2503 0.0254 2.1570 4.3517 0.0000 1.3151 1.2597 1.2112 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1652 -0.2507 6.0972 -3.4384 0.0148 -0.5096 0.0044 -0.6617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1800 0.4115 0.2134 6.2356 0.3245 0.0210 0.2624 :VZZ001: EFG INSIDE SPHERE 1 = 0.233143 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6157 -0.2171 0.0816 -0.2011 9.9194 -1.2920 0.0002 -2.0175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3867 0.1349 1.0516 0.2174 0.0579 0.3051 0.0090 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165328 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878395 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1408 -4.7765 6.0404 -2.6364 0.0086 -0.2632 0.0015 -0.4373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2361 0.1914 0.3363 0.2214 0.0988 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117358 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316166921 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3854365995 = 26.1923322242 sum_i Sigma_oo(i)*n(i)/2= 82.0348667931 *n/2= 82.0441007275 :EORB -0.684811055832 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397582296 Ry :2S 001: 2S -59.324192189 Ry :2PP001: 2P* -51.026191969 Ry :2P 001: 2P -50.108786715 Ry :3S 001: 3S -5.989914707 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.273 0.000 0.000 -83.273 :1S 002: 1S -804.518734887 Ry :2S 002: 2S -99.917556961 Ry :2PP002: 2P* -88.775864670 Ry :2P 002: 2P -86.433332592 Ry :3S 002: 3S -11.515461510 Ry :3PP002: 3P* -7.842993698 Ry :3P 002: 3P -7.528745929 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.620 0.000 0.000 44.620 :1S 003: 1S -91.802392519 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.064584 0.000000 14883.186014 14889.250598 :RTO002: 2 27.390928 0.000000 31233.449564 31260.840492 :RTO003: 3 71.067148 0.000000 1081.933479 1153.000627 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247312 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231716 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5289736 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231973 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784969 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005464 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000367 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000773 :DIS : CHARGE DISTANCE ( 0.0005464 for atom 1 spin 1) 0.0002201 :BIG check (qbig,qrms,qtot) 0.182D-03 0.226D-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 5.42111 DISTAN 0.0000720 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001212 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 0.7612 Expected 0.1536 Next 0.2294 All 0.7174 :INFO : Bounds 0.771D-01 0.200D+00 0.436D+00 0.771D-01 :DIRM : MEMORY 8/8 RESCALE 4.483 RED 0.761 PRED 0.154 NEXT 0.229 :INFO : DMIXM and Projections 0.771D-01 0.229D+00 :DIRP : |BROYD|= 0.148D-03 |PRATT|= 0.106D-03 ANGLE= 98.1 DEGREES :DIRB : |BROYD|= 0.206D-03 |PRATT|= 0.473D-03 ANGLE= 81.0 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5289704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338198 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231959 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431416 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.677 0.000 0.000 15.677 partial forces :FOR003: 3.ATOM 88.540 0.000 0.000 -88.540 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.677 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.540 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.677000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.540000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.28661 *10**21 V / m**2 V20 TOT/SRF= 0.24821 0.02246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14330 0.00000 0.00000 -0.14330 0.00000 0.00000 0.00000 -0.14330 0.00000 0.00000 -0.14330 0.00000 0.00000 0.00000 0.28661 0.00000 0.00000 0.28661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16228 *10**21 V / m**2 V20 TOT/SRF= -1.87259 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08114 0.00000 0.00000 1.08114 0.00000 0.00000 0.00000 1.08114 0.00000 0.00000 1.08114 0.00000 0.00000 0.00000 -2.16228 0.00000 0.00000 -2.16228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12314 *10**21 V / m**2 V20 TOT/SRF= -0.97267 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56157 0.00000 0.00000 0.56157 0.00000 0.00000 0.00000 0.56157 0.00000 0.00000 0.56157 0.00000 0.00000 0.00000 -1.12314 0.00000 0.00000 -1.12314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.171 0.000 0.000 99.171 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.180 0.000 0.000 -133.180 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124389E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124389E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233854E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882296E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882296E-02 :DEN : DENSITY INTEGRALS = -6085.420108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52173 -0.45941 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02756 0.52173 -0.54929 v5,v5c,v5x -1.21419 -0.45941 -0.75478 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69826 -0.69713 v5,v5c,v5x 0.00113 0.69826 -0.69713 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989863 -5.0989516 -3.5005022 -3.5005022 -3.4944072 :EIG00006: -3.4944072 -3.4929713 -3.4916363 -2.6567476 -2.6567476 :EIG00011: -2.6565285 -2.6565285 -2.6542350 -2.6539417 -1.2934034 :EIG00016: -1.2932190 -1.2927249 -1.2924530 -1.2922082 -1.2922082 :EIG00021: -1.2918631 -1.2918631 -1.2912923 -1.2912359 -0.3411878 :EIG00026: -0.1913246 0.0510281 0.1602599 0.2193063 0.2193063 :EIG00031: 0.2361523 0.3182930 0.3264930 0.3264930 0.3343065 :EIG00036: 0.3932418 0.4070377 0.4070377 0.4353025 0.5387292 :EIG00041: 0.6562851 0.6796459 0.6796459 0.7231236 0.7355501 :EIG00046: 0.8017146 0.8206533 0.8206533 0.9997206 1.0036096 :EIG00051: 1.0963418 1.1740596 1.1740596 1.2266111 1.2309719 :EIG00056: 1.3162991 1.3192204 1.3192204 1.5213169 1.5213169 :EIG00061: 1.5233186 1.5233186 1.5713271 1.6141970 1.6514550 :EIG00066: 1.6514550 1.6726545 1.7210984 1.7273024 1.8539632 :EIG00071: 1.9640562 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181781 0.243760 2.00000000 :BAN00031: 31 0.222067 0.268450 2.00000000 :BAN00032: 32 0.235621 0.333845 2.00000000 :BAN00033: 33 0.265274 0.333845 2.00000000 :BAN00034: 34 0.273213 0.347696 2.00000000 :BAN00035: 35 0.287463 0.376189 2.00000000 :BAN00036: 36 0.298828 0.393246 1.93037526 :BAN00037: 37 0.338273 0.422764 1.89630033 :BAN00038: 38 0.338732 0.429517 1.86990019 :BAN00039: 39 0.368938 0.524149 0.19808080 :BAN00040: 40 0.369504 0.554641 0.10535953 :BAN00041: 41 0.439522 0.662246 0.00000000 :BAN00042: 42 0.439563 0.679677 0.00000000 :BAN00043: 43 0.601407 0.820719 0.00000000 :BAN00044: 44 0.605611 0.839664 0.00000000 :BAN00045: 45 0.631544 0.911739 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88739 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234825 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5087 6.2503 0.0254 2.1570 4.3517 0.0000 1.3151 1.2597 1.2112 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1652 -0.2507 6.0972 -3.4384 0.0148 -0.5096 0.0044 -0.6617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1800 0.4115 0.2134 6.2356 0.3245 0.0210 0.2624 :VZZ001: EFG INSIDE SPHERE 1 = 0.233897 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6157 -0.2171 0.0816 -0.2011 9.9194 -1.2920 0.0002 -2.0175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3867 0.1349 1.0516 0.2174 0.0579 0.3051 0.0090 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165596 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878397 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1408 -4.7766 6.0404 -2.6364 0.0086 -0.2632 0.0015 -0.4373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2361 0.1914 0.3363 0.2214 0.0988 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117361 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316166676 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3854365995 = 26.1923322242 sum_i Sigma_oo(i)*n(i)/2= 82.0348667931 *n/2= 82.0441007275 :EORB -0.684811055832 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397580946 Ry :2S 001: 2S -59.324190012 Ry :2PP001: 2P* -51.026189921 Ry :2P 001: 2P -50.108784656 Ry :3S 001: 3S -5.989913435 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.409 0.000 0.000 -83.409 :1S 002: 1S -804.518728777 Ry :2S 002: 2S -99.917552756 Ry :2PP002: 2P* -88.775860144 Ry :2P 002: 2P -86.433328106 Ry :3S 002: 3S -11.515460204 Ry :3PP002: 3P* -7.842992404 Ry :3P 002: 3P -7.528744674 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.627 0.000 0.000 44.627 :1S 003: 1S -91.802398847 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.064596 0.000000 14883.185829 14889.250425 :RTO002: 2 27.390920 0.000000 31233.449470 31260.840389 :RTO003: 3 71.067271 0.000000 1081.933491 1153.000762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341957 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231719 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783968 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5289704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338198 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231959 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005343 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000388 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000814 :DIS : CHARGE DISTANCE ( 0.0005343 for atom 1 spin 1) 0.0002182 :BIG check (qbig,qrms,qtot) 0.178D-03 0.221D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42113 DISTAN 0.0000734 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001185 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 0.9988 Expected 0.2294 Next 0.2290 All 0.9799 :INFO : Bounds 0.787D-01 0.200D+00 0.437D+00 0.787D-01 :DIRM : MEMORY 8/8 RESCALE 4.428 RED 0.999 PRED 0.229 NEXT 0.229 :INFO : DMIXM and Projections 0.787D-01 0.229D+00 :DIRP : |BROYD|= 0.169D-03 |PRATT|= 0.109D-03 ANGLE= 75.7 DEGREES :DIRB : |BROYD|= 0.246D-03 |PRATT|= 0.473D-03 ANGLE= 91.3 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5289710 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338185 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231996 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784965 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431415 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.762 0.000 0.000 15.762 partial forces :FOR003: 3.ATOM 88.553 0.000 0.000 -88.553 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.762 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.553 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.762000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.553000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.28598 *10**21 V / m**2 V20 TOT/SRF= 0.24767 0.02247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14299 0.00000 0.00000 -0.14299 0.00000 0.00000 0.00000 -0.14299 0.00000 0.00000 -0.14299 0.00000 0.00000 0.00000 0.28598 0.00000 0.00000 0.28598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16352 *10**21 V / m**2 V20 TOT/SRF= -1.87367 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08176 0.00000 0.00000 1.08176 0.00000 0.00000 0.00000 1.08176 0.00000 0.00000 1.08176 0.00000 0.00000 0.00000 -2.16352 0.00000 0.00000 -2.16352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12310 *10**21 V / m**2 V20 TOT/SRF= -0.97263 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56155 0.00000 0.00000 0.56155 0.00000 0.00000 0.00000 0.56155 0.00000 0.00000 0.56155 0.00000 0.00000 0.00000 -1.12310 0.00000 0.00000 -1.12310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.880 0.000 0.000 98.880 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.150 0.000 0.000 -133.150 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124257E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233985E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882288E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882288E-02 :DEN : DENSITY INTEGRALS = -6085.420354 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52173 -0.45941 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02755 0.52173 -0.54929 v5,v5c,v5x -1.21419 -0.45941 -0.75478 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69826 -0.69712 v5,v5c,v5x 0.00113 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989832 -5.0989485 -3.5005020 -3.5005020 -3.4944070 :EIG00006: -3.4944070 -3.4929721 -3.4916371 -2.6567445 -2.6567445 :EIG00011: -2.6565254 -2.6565254 -2.6542317 -2.6539383 -1.2934012 :EIG00016: -1.2932168 -1.2927228 -1.2924509 -1.2922049 -1.2922049 :EIG00021: -1.2918599 -1.2918599 -1.2912886 -1.2912322 -0.3411876 :EIG00026: -0.1913247 0.0510302 0.1602612 0.2193057 0.2193057 :EIG00031: 0.2361528 0.3182930 0.3264926 0.3264926 0.3343056 :EIG00036: 0.3932425 0.4070375 0.4070375 0.4353029 0.5387321 :EIG00041: 0.6562858 0.6796455 0.6796455 0.7231232 0.7355500 :EIG00046: 0.8017129 0.8206551 0.8206551 0.9997211 1.0036109 :EIG00051: 1.0963424 1.1740596 1.1740596 1.2266112 1.2309743 :EIG00056: 1.3162982 1.3192205 1.3192205 1.5213171 1.5213171 :EIG00061: 1.5233209 1.5233209 1.5713284 1.6141973 1.6514553 :EIG00066: 1.6514553 1.6726541 1.7210988 1.7273023 1.8539648 :EIG00071: 1.9640561 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181781 0.243760 2.00000000 :BAN00031: 31 0.222066 0.268450 2.00000000 :BAN00032: 32 0.235621 0.333845 2.00000000 :BAN00033: 33 0.265274 0.333845 2.00000000 :BAN00034: 34 0.273214 0.347695 2.00000000 :BAN00035: 35 0.287463 0.376189 2.00000000 :BAN00036: 36 0.298830 0.393247 1.93037243 :BAN00037: 37 0.338273 0.422763 1.89629563 :BAN00038: 38 0.338733 0.429517 1.86989396 :BAN00039: 39 0.368937 0.524149 0.19808145 :BAN00040: 40 0.369504 0.554644 0.10535652 :BAN00041: 41 0.439522 0.662246 0.00000000 :BAN00042: 42 0.439564 0.679676 0.00000000 :BAN00043: 43 0.601407 0.820720 0.00000000 :BAN00044: 44 0.605611 0.839664 0.00000000 :BAN00045: 45 0.631545 0.911740 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88739 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234829 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5087 6.2503 0.0254 2.1570 4.3517 0.0000 1.3151 1.2597 1.2112 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1652 -0.2507 6.0972 -3.4384 0.0148 -0.5096 0.0044 -0.6617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1800 0.4115 0.2134 6.2356 0.3245 0.0210 0.2624 :VZZ001: EFG INSIDE SPHERE 1 = 0.233470 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6157 -0.2171 0.0816 -0.2011 9.9194 -1.2920 0.0002 -2.0175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3867 0.1349 1.0516 0.2174 0.0579 0.3051 0.0090 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165276 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878396 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1408 -4.7765 6.0404 -2.6364 0.0086 -0.2632 0.0015 -0.4373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2361 0.1914 0.3363 0.2214 0.0988 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117359 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316053408 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3854365995 = 26.1923322242 sum_i Sigma_oo(i)*n(i)/2= 82.0348667931 *n/2= 82.0441007275 :EORB -0.684811055832 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397581851 Ry :2S 001: 2S -59.324190765 Ry :2PP001: 2P* -51.026190632 Ry :2P 001: 2P -50.108785370 Ry :3S 001: 3S -5.989913607 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.235 0.000 0.000 -83.235 :1S 002: 1S -804.518725818 Ry :2S 002: 2S -99.917548949 Ry :2PP002: 2P* -88.775856446 Ry :2P 002: 2P -86.433324395 Ry :3S 002: 3S -11.515456992 Ry :3PP002: 3P* -7.842989243 Ry :3P 002: 3P -7.528741542 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.619 0.000 0.000 44.619 :1S 003: 1S -91.802392351 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.064589 0.000000 14883.186023 14889.250612 :RTO002: 2 27.390906 0.000000 31233.449456 31260.840362 :RTO003: 3 71.067135 0.000000 1081.933477 1153.000612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247370 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231706 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783961 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5289710 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338185 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231996 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784965 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000403 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000763 :DIS : CHARGE DISTANCE ( 0.0005381 for atom 1 spin 1) 0.0002182 :BIG check (qbig,qrms,qtot) 0.179D-03 0.222D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42111 DISTAN 0.0000718 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001199 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.9950 Expected 0.2290 Next 0.2385 All 1.0099 :INFO : Bounds 0.780D-01 0.200D+00 0.419D+00 0.780D-01 :DIRM : MEMORY 8/8 RESCALE 4.384 RED 0.995 PRED 0.229 NEXT 0.238 :INFO : DMIXM and Projections 0.780D-01 0.238D+00 :DIRP : |BROYD|= 0.242D-04 |PRATT|= 0.105D-03 ANGLE= 103.9 DEGREES :DIRB : |BROYD|= 0.850D-04 |PRATT|= 0.472D-03 ANGLE= 110.6 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5289776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338167 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232005 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784940 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431416 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.645 0.000 0.000 15.645 partial forces :FOR003: 3.ATOM 88.531 0.000 0.000 -88.531 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.645 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.531 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.645000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.531000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.28530 *10**21 V / m**2 V20 TOT/SRF= 0.24708 0.02247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14265 0.00000 0.00000 -0.14265 0.00000 0.00000 0.00000 -0.14265 0.00000 0.00000 -0.14265 0.00000 0.00000 0.00000 0.28530 0.00000 0.00000 0.28530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16390 *10**21 V / m**2 V20 TOT/SRF= -1.87400 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08195 0.00000 0.00000 1.08195 0.00000 0.00000 0.00000 1.08195 0.00000 0.00000 1.08195 0.00000 0.00000 0.00000 -2.16390 0.00000 0.00000 -2.16390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12311 *10**21 V / m**2 V20 TOT/SRF= -0.97264 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56155 0.00000 0.00000 0.56155 0.00000 0.00000 0.00000 0.56155 0.00000 0.00000 0.56155 0.00000 0.00000 0.00000 -1.12311 0.00000 0.00000 -1.12311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.918 0.000 0.000 98.918 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.164 0.000 0.000 -133.164 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124257E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233854E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882319E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882319E-02 :DEN : DENSITY INTEGRALS = -6085.420061 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52173 -0.45940 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02756 0.52173 -0.54929 v5,v5c,v5x -1.21419 -0.45940 -0.75478 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69826 -0.69712 v5,v5c,v5x 0.00113 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989849 -5.0989502 -3.5005043 -3.5005043 -3.4944093 :EIG00006: -3.4944093 -3.4929733 -3.4916383 -2.6567464 -2.6567464 :EIG00011: -2.6565273 -2.6565273 -2.6542334 -2.6539400 -1.2934024 :EIG00016: -1.2932180 -1.2927239 -1.2924520 -1.2922058 -1.2922058 :EIG00021: -1.2918608 -1.2918608 -1.2912895 -1.2912330 -0.3411869 :EIG00026: -0.1913243 0.0510304 0.1602612 0.2193055 0.2193055 :EIG00031: 0.2361519 0.3182922 0.3264922 0.3264922 0.3343049 :EIG00036: 0.3932407 0.4070374 0.4070374 0.4353010 0.5387320 :EIG00041: 0.6562863 0.6796450 0.6796450 0.7231227 0.7355498 :EIG00046: 0.8017130 0.8206550 0.8206550 0.9997211 1.0036109 :EIG00051: 1.0963423 1.1740603 1.1740603 1.2266107 1.2309743 :EIG00056: 1.3162985 1.3192205 1.3192205 1.5213174 1.5213174 :EIG00061: 1.5233206 1.5233206 1.5713285 1.6141983 1.6514552 :EIG00066: 1.6514552 1.6726540 1.7210986 1.7273031 1.8539648 :EIG00071: 1.9640558 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181782 0.243760 2.00000000 :BAN00031: 31 0.222066 0.268450 2.00000000 :BAN00032: 32 0.235622 0.333844 2.00000000 :BAN00033: 33 0.265275 0.333844 2.00000000 :BAN00034: 34 0.273213 0.347694 2.00000000 :BAN00035: 35 0.287462 0.376188 2.00000000 :BAN00036: 36 0.298829 0.393245 1.93037212 :BAN00037: 37 0.338272 0.422764 1.89629712 :BAN00038: 38 0.338732 0.429517 1.86989655 :BAN00039: 39 0.368936 0.524149 0.19807949 :BAN00040: 40 0.369503 0.554644 0.10535471 :BAN00041: 41 0.439521 0.662247 0.00000000 :BAN00042: 42 0.439562 0.679676 0.00000000 :BAN00043: 43 0.601406 0.820720 0.00000000 :BAN00044: 44 0.605610 0.839664 0.00000000 :BAN00045: 45 0.631544 0.911740 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88739 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234839 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5087 6.2503 0.0254 2.1570 4.3517 0.0000 1.3151 1.2597 1.2113 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1652 -0.2507 6.0972 -3.4384 0.0148 -0.5096 0.0044 -0.6617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1800 0.4115 0.2134 6.2356 0.3245 0.0210 0.2624 :VZZ001: EFG INSIDE SPHERE 1 = 0.233783 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6157 -0.2171 0.0816 -0.2011 9.9194 -1.2920 0.0002 -2.0175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3867 0.1349 1.0516 0.2174 0.0579 0.3051 0.0090 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165236 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878395 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1408 -4.7765 6.0404 -2.6364 0.0086 -0.2632 0.0015 -0.4373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2361 0.1914 0.3363 0.2214 0.0988 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117358 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316132390 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3854365995 = 26.1923322242 sum_i Sigma_oo(i)*n(i)/2= 82.0348667931 *n/2= 82.0441007275 :EORB -0.684811055832 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397587389 Ry :2S 001: 2S -59.324195725 Ry :2PP001: 2P* -51.026195711 Ry :2P 001: 2P -50.108790438 Ry :3S 001: 3S -5.989915754 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.251 0.000 0.000 -83.251 :1S 002: 1S -804.518730256 Ry :2S 002: 2S -99.917552565 Ry :2PP002: 2P* -88.775860224 Ry :2P 002: 2P -86.433328152 Ry :3S 002: 3S -11.515458193 Ry :3PP002: 3P* -7.842990412 Ry :3P 002: 3P -7.528742668 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.620 0.000 0.000 44.620 :1S 003: 1S -91.802394866 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.064575 0.000000 14883.186002 14889.250577 :RTO002: 2 27.390896 0.000000 31233.449520 31260.840416 :RTO003: 3 71.067205 0.000000 1081.933470 1153.000675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247259 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342091 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231676 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5289776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338167 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232005 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784940 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005576 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000413 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000769 :DIS : CHARGE DISTANCE ( 0.0005576 for atom 1 spin 1) 0.0002253 :BIG check (qbig,qrms,qtot) 0.186D-03 0.230D-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 5.42111 DISTAN 0.0000723 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001236 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 1.0190 Expected 0.2385 Next 0.1979 All 1.0297 :INFO : Bounds 0.757D-01 0.200D+00 0.505D+00 0.757D-01 :DIRM : MEMORY 8/8 RESCALE 4.345 RED 1.019 PRED 0.238 NEXT 0.198 :INFO : DMIXM and Projections 0.757D-01 0.198D+00 :DIRP : |BROYD|= 0.782D-04 |PRATT|= 0.101D-03 ANGLE= 73.8 DEGREES :DIRB : |BROYD|= 0.389D-03 |PRATT|= 0.472D-03 ANGLE= 84.7 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5289595 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338227 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231968 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431419 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.667 0.000 0.000 15.667 partial forces :FOR003: 3.ATOM 88.544 0.000 0.000 -88.544 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.667 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.544 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.667000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.544000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.28785 *10**21 V / m**2 V20 TOT/SRF= 0.24929 0.02247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14393 0.00000 0.00000 -0.14393 0.00000 0.00000 0.00000 -0.14393 0.00000 0.00000 -0.14393 0.00000 0.00000 0.00000 0.28785 0.00000 0.00000 0.28785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16297 *10**21 V / m**2 V20 TOT/SRF= -1.87318 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08148 0.00000 0.00000 1.08148 0.00000 0.00000 0.00000 1.08148 0.00000 0.00000 1.08148 0.00000 0.00000 0.00000 -2.16297 0.00000 0.00000 -2.16297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12308 *10**21 V / m**2 V20 TOT/SRF= -0.97261 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56154 0.00000 0.00000 0.56154 0.00000 0.00000 0.00000 0.56154 0.00000 0.00000 0.56154 0.00000 0.00000 0.00000 -1.12308 0.00000 0.00000 -1.12308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.897 0.000 0.000 98.897 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.130 0.000 0.000 -133.130 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124160E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124160E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234144E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234144E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882243E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882243E-02 :DEN : DENSITY INTEGRALS = -6085.420568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45941 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02755 0.52174 -0.54929 v5,v5c,v5x -1.21419 -0.45941 -0.75478 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69826 -0.69712 v5,v5c,v5x 0.00113 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989801 -5.0989455 -3.5004985 -3.5004985 -3.4944034 :EIG00006: -3.4944034 -3.4929752 -3.4916403 -2.6567410 -2.6567410 :EIG00011: -2.6565219 -2.6565219 -2.6542284 -2.6539350 -1.2934028 :EIG00016: -1.2932184 -1.2927243 -1.2924525 -1.2922068 -1.2922068 :EIG00021: -1.2918618 -1.2918618 -1.2912907 -1.2912342 -0.3411892 :EIG00026: -0.1913260 0.0510289 0.1602611 0.2193043 0.2193043 :EIG00031: 0.2361547 0.3182910 0.3264914 0.3264914 0.3343034 :EIG00036: 0.3932454 0.4070365 0.4070365 0.4353064 0.5387312 :EIG00041: 0.6562843 0.6796452 0.6796452 0.7231225 0.7355505 :EIG00046: 0.8017117 0.8206546 0.8206546 0.9997202 1.0036104 :EIG00051: 1.0963414 1.1740580 1.1740580 1.2266114 1.2309734 :EIG00056: 1.3162974 1.3192198 1.3192198 1.5213160 1.5213160 :EIG00061: 1.5233204 1.5233204 1.5713274 1.6141950 1.6514547 :EIG00066: 1.6514547 1.6726529 1.7210991 1.7273002 1.8539641 :EIG00071: 1.9640559 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181780 0.243759 2.00000000 :BAN00031: 31 0.222065 0.268450 2.00000000 :BAN00032: 32 0.235620 0.333844 2.00000000 :BAN00033: 33 0.265273 0.333844 2.00000000 :BAN00034: 34 0.273213 0.347694 2.00000000 :BAN00035: 35 0.287462 0.376187 2.00000000 :BAN00036: 36 0.298829 0.393250 1.93037284 :BAN00037: 37 0.338273 0.422762 1.89629009 :BAN00038: 38 0.338733 0.429515 1.86988311 :BAN00039: 39 0.368936 0.524149 0.19809397 :BAN00040: 40 0.369503 0.554643 0.10535999 :BAN00041: 41 0.439523 0.662245 0.00000000 :BAN00042: 42 0.439564 0.679676 0.00000000 :BAN00043: 43 0.601406 0.820719 0.00000000 :BAN00044: 44 0.605611 0.839664 0.00000000 :BAN00045: 45 0.631545 0.911739 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88739 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234824 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5087 6.2503 0.0254 2.1570 4.3517 0.0000 1.3151 1.2597 1.2112 2.4643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1652 -0.2507 6.0972 -3.4384 0.0148 -0.5096 0.0044 -0.6617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1800 0.4115 0.2134 6.2356 0.3245 0.0210 0.2624 :VZZ001: EFG INSIDE SPHERE 1 = 0.231460 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124376 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6157 -0.2171 0.0816 -0.2011 9.9194 -1.2920 0.0002 -2.0175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3867 0.1349 1.0516 0.2174 0.0579 0.3051 0.0090 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165365 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878396 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1408 -4.7765 6.0404 -2.6364 0.0086 -0.2632 0.0015 -0.4373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2361 0.1914 0.3363 0.2214 0.0988 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117359 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316039464 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3854365995 = 26.1923322242 sum_i Sigma_oo(i)*n(i)/2= 82.0348667931 *n/2= 82.0441007275 :EORB -0.684811055832 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397565804 Ry :2S 001: 2S -59.324181591 Ry :2PP001: 2P* -51.026180583 Ry :2P 001: 2P -50.108775398 Ry :3S 001: 3S -5.989912058 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.246 0.000 0.000 -83.246 :1S 002: 1S -804.518726820 Ry :2S 002: 2S -99.917550292 Ry :2PP002: 2P* -88.775857730 Ry :2P 002: 2P -86.433325685 Ry :3S 002: 3S -11.515458841 Ry :3PP002: 3P* -7.842991087 Ry :3P 002: 3P -7.528743391 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.616 0.000 0.000 44.616 :1S 003: 1S -91.802385050 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.064616 0.000000 14883.185998 14889.250614 :RTO002: 2 27.390923 0.000000 31233.449465 31260.840388 :RTO003: 3 71.066992 0.000000 1081.933485 1153.000478 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341942 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231734 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5289595 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338227 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231968 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005218 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000380 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000808 :DIS : CHARGE DISTANCE ( 0.0005218 for atom 1 spin 1) 0.0002135 :BIG check (qbig,qrms,qtot) 0.174D-03 0.216D-03 0.214D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42111 DISTAN 0.0000711 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001172 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 0.9659 Expected 0.1979 Next 0.1983 All 0.9498 :INFO : Bounds 0.797D-01 0.200D+00 0.504D+00 0.797D-01 :DIRM : MEMORY 8/8 RESCALE 4.299 RED 0.966 PRED 0.198 NEXT 0.198 :INFO : DMIXM and Projections 0.797D-01 0.198D+00 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.104D-03 ANGLE= 40.0 DEGREES :DIRB : |BROYD|= 0.265D-03 |PRATT|= 0.472D-03 ANGLE= 71.4 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5289357 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338291 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231985 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431414 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.651 0.000 0.000 15.651 partial forces :FOR003: 3.ATOM 88.514 0.000 0.000 -88.514 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.651 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.514 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.651000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.514000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.28775 *10**21 V / m**2 V20 TOT/SRF= 0.24920 0.02245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14387 0.00000 0.00000 -0.14387 0.00000 0.00000 0.00000 -0.14387 0.00000 0.00000 -0.14387 0.00000 0.00000 0.00000 0.28775 0.00000 0.00000 0.28775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16234 *10**21 V / m**2 V20 TOT/SRF= -1.87264 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08117 0.00000 0.00000 1.08117 0.00000 0.00000 0.00000 1.08117 0.00000 0.00000 1.08117 0.00000 0.00000 0.00000 -2.16234 0.00000 0.00000 -2.16234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12301 *10**21 V / m**2 V20 TOT/SRF= -0.97255 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56150 0.00000 0.00000 0.56150 0.00000 0.00000 0.00000 0.56150 0.00000 0.00000 0.56150 0.00000 0.00000 0.00000 -1.12301 0.00000 0.00000 -1.12301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.890 0.000 0.000 98.890 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.112 0.000 0.000 -133.112 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124100E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124100E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234507E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234507E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882107E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882107E-02 :DEN : DENSITY INTEGRALS = -6085.420594 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45941 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02755 0.52174 -0.54929 v5,v5c,v5x -1.21419 -0.45941 -0.75478 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69825 -0.69712 v5,v5c,v5x 0.00113 0.69825 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989834 -5.0989487 -3.5004984 -3.5004984 -3.4944033 :EIG00006: -3.4944033 -3.4929732 -3.4916382 -2.6567441 -2.6567441 :EIG00011: -2.6565250 -2.6565250 -2.6542318 -2.6539384 -1.2934014 :EIG00016: -1.2932170 -1.2927230 -1.2924511 -1.2922058 -1.2922058 :EIG00021: -1.2918607 -1.2918607 -1.2912897 -1.2912333 -0.3411903 :EIG00026: -0.1913264 0.0510273 0.1602590 0.2193041 0.2193041 :EIG00031: 0.2361529 0.3182919 0.3264914 0.3264914 0.3343047 :EIG00036: 0.3932447 0.4070358 0.4070358 0.4353054 0.5387304 :EIG00041: 0.6562829 0.6796456 0.6796456 0.7231228 0.7355492 :EIG00046: 0.8017123 0.8206530 0.8206530 0.9997192 1.0036083 :EIG00051: 1.0963406 1.1740558 1.1740558 1.2266109 1.2309724 :EIG00056: 1.3162966 1.3192189 1.3192189 1.5213143 1.5213143 :EIG00061: 1.5233192 1.5233192 1.5713263 1.6141930 1.6514533 :EIG00066: 1.6514533 1.6726526 1.7210978 1.7272990 1.8539627 :EIG00071: 1.9640556 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181778 0.243759 2.00000000 :BAN00031: 31 0.222065 0.268449 2.00000000 :BAN00032: 32 0.235618 0.333844 2.00000000 :BAN00033: 33 0.265272 0.333844 2.00000000 :BAN00034: 34 0.273212 0.347694 2.00000000 :BAN00035: 35 0.287462 0.376186 2.00000000 :BAN00036: 36 0.298829 0.393249 1.93037581 :BAN00037: 37 0.338273 0.422761 1.89629586 :BAN00038: 38 0.338733 0.429514 1.86989147 :BAN00039: 39 0.368937 0.524149 0.19809119 :BAN00040: 40 0.369503 0.554642 0.10536219 :BAN00041: 41 0.439523 0.662244 0.00000000 :BAN00042: 42 0.439564 0.679676 0.00000000 :BAN00043: 43 0.601406 0.820719 0.00000000 :BAN00044: 44 0.605610 0.839662 0.00000000 :BAN00045: 45 0.631544 0.911738 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88739 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234819 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5087 6.2503 0.0254 2.1570 4.3517 0.0000 1.3151 1.2597 1.2112 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1652 -0.2507 6.0972 -3.4384 0.0148 -0.5096 0.0044 -0.6617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1800 0.4115 0.2134 6.2356 0.3245 0.0210 0.2624 :VZZ001: EFG INSIDE SPHERE 1 = 0.232091 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6157 -0.2171 0.0816 -0.2011 9.9194 -1.2920 0.0002 -2.0175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3867 0.1349 1.0516 0.2174 0.0579 0.3051 0.0090 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165452 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878399 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1408 -4.7765 6.0404 -2.6364 0.0086 -0.2632 0.0015 -0.4373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2361 0.1914 0.3363 0.2214 0.0988 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117360 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316075743 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3854365995 = 26.1923322242 sum_i Sigma_oo(i)*n(i)/2= 82.0348667931 *n/2= 82.0441007275 :EORB -0.684811055832 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397563606 Ry :2S 001: 2S -59.324179740 Ry :2PP001: 2P* -51.026178688 Ry :2P 001: 2P -50.108773506 Ry :3S 001: 3S -5.989911139 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.245 0.000 0.000 -83.245 :1S 002: 1S -804.518724892 Ry :2S 002: 2S -99.917548385 Ry :2PP002: 2P* -88.775855815 Ry :2P 002: 2P -86.433323772 Ry :3S 002: 3S -11.515457519 Ry :3PP002: 3P* -7.842989791 Ry :3P 002: 3P -7.528742114 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.610 0.000 0.000 44.610 :1S 003: 1S -91.802394683 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.064637 0.000000 14883.186325 14889.250962 :RTO002: 2 27.390902 0.000000 31233.449471 31260.840373 :RTO003: 3 71.067135 0.000000 1081.933541 1153.000676 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247493 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231723 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783990 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5289357 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338291 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231985 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000880 :DIS : CHARGE DISTANCE ( 0.0005057 for atom 1 spin 1) 0.0002110 :BIG check (qbig,qrms,qtot) 0.169D-03 0.210D-03 0.211D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42114 DISTAN 0.0000662 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001133 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.9497 Expected 0.1983 Next 0.2035 All 0.9651 :INFO : Bounds 0.826D-01 0.200D+00 0.491D+00 0.826D-01 :DIRM : MEMORY 8/8 RESCALE 4.262 RED 0.950 PRED 0.198 NEXT 0.204 :INFO : DMIXM and Projections 0.826D-01 0.204D+00 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.994D-04 ANGLE= 50.1 DEGREES :DIRB : |BROYD|= 0.419D-03 |PRATT|= 0.472D-03 ANGLE= 70.0 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5289067 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338373 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232011 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.645 0.000 0.000 15.645 partial forces :FOR003: 3.ATOM 88.502 0.000 0.000 -88.502 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.645 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.502 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.645000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.502000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42242E+00 :EFG001: EFG = 0.28692 *10**21 V / m**2 V20 TOT/SRF= 0.24848 0.02243 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14346 0.00000 0.00000 -0.14346 0.00000 0.00000 0.00000 -0.14346 0.00000 0.00000 -0.14346 0.00000 0.00000 0.00000 0.28692 0.00000 0.00000 0.28692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16199 *10**21 V / m**2 V20 TOT/SRF= -1.87234 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08099 0.00000 0.00000 1.08099 0.00000 0.00000 0.00000 1.08099 0.00000 0.00000 1.08099 0.00000 0.00000 0.00000 -2.16199 0.00000 0.00000 -2.16199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12293 *10**21 V / m**2 V20 TOT/SRF= -0.97248 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56146 0.00000 0.00000 0.56146 0.00000 0.00000 0.00000 0.56146 0.00000 0.00000 0.56146 0.00000 0.00000 0.00000 -1.12293 0.00000 0.00000 -1.12293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.846 0.000 0.000 98.846 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.089 0.000 0.000 -133.089 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124003E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124003E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234821E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234821E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881919E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881919E-02 :DEN : DENSITY INTEGRALS = -6085.420699 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45941 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02755 0.52174 -0.54929 v5,v5c,v5x -1.21419 -0.45941 -0.75478 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69825 -0.69712 v5,v5c,v5x 0.00113 0.69825 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989882 -5.0989536 -3.5004964 -3.5004964 -3.4944013 :EIG00006: -3.4944013 -3.4929664 -3.4916314 -2.6567488 -2.6567488 :EIG00011: -2.6565297 -2.6565297 -2.6542368 -2.6539435 -1.2934004 :EIG00016: -1.2932160 -1.2927220 -1.2924501 -1.2922050 -1.2922050 :EIG00021: -1.2918600 -1.2918600 -1.2912889 -1.2912325 -0.3411916 :EIG00026: -0.1913269 0.0510259 0.1602574 0.2193056 0.2193056 :EIG00031: 0.2361522 0.3182958 0.3264929 0.3264929 0.3343094 :EIG00036: 0.3932453 0.4070362 0.4070362 0.4353059 0.5387296 :EIG00041: 0.6562812 0.6796469 0.6796469 0.7231240 0.7355482 :EIG00046: 0.8017135 0.8206511 0.8206511 0.9997185 1.0036057 :EIG00051: 1.0963402 1.1740534 1.1740534 1.2266101 1.2309714 :EIG00056: 1.3162955 1.3192178 1.3192178 1.5213125 1.5213125 :EIG00061: 1.5233178 1.5233178 1.5713251 1.6141909 1.6514518 :EIG00066: 1.6514518 1.6726527 1.7210967 1.7272978 1.8539612 :EIG00071: 1.9640558 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181776 0.243760 2.00000000 :BAN00031: 31 0.222066 0.268451 2.00000000 :BAN00032: 32 0.235617 0.333846 2.00000000 :BAN00033: 33 0.265271 0.333846 2.00000000 :BAN00034: 34 0.273214 0.347698 2.00000000 :BAN00035: 35 0.287464 0.376188 2.00000000 :BAN00036: 36 0.298829 0.393250 1.93037384 :BAN00037: 37 0.338275 0.422761 1.89629413 :BAN00038: 38 0.338734 0.429514 1.86989200 :BAN00039: 39 0.368940 0.524150 0.19807733 :BAN00040: 40 0.369506 0.554641 0.10536270 :BAN00041: 41 0.439526 0.662242 0.00000000 :BAN00042: 42 0.439567 0.679678 0.00000000 :BAN00043: 43 0.601406 0.820719 0.00000000 :BAN00044: 44 0.605610 0.839661 0.00000000 :BAN00045: 45 0.631544 0.911737 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88739 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234794 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5087 6.2503 0.0254 2.1570 4.3517 0.0000 1.3151 1.2597 1.2112 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1652 -0.2507 6.0972 -3.4384 0.0148 -0.5096 0.0044 -0.6617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1800 0.4115 0.2134 6.2355 0.3245 0.0210 0.2624 :VZZ001: EFG INSIDE SPHERE 1 = 0.233566 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6157 -0.2171 0.0816 -0.2011 9.9194 -1.2920 0.0002 -2.0175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3867 0.1349 1.0516 0.2174 0.0579 0.3051 0.0090 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165513 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878406 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1408 -4.7766 6.0404 -2.6364 0.0086 -0.2632 0.0015 -0.4373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2361 0.1914 0.3363 0.2214 0.0988 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117367 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316077031 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3854365995 = 26.1923322242 sum_i Sigma_oo(i)*n(i)/2= 82.0348667931 *n/2= 82.0441007275 :EORB -0.684811055832 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397557642 Ry :2S 001: 2S -59.324173685 Ry :2PP001: 2P* -51.026172597 Ry :2P 001: 2P -50.108767416 Ry :3S 001: 3S -5.989907239 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.222 0.000 0.000 -83.222 :1S 002: 1S -804.518724519 Ry :2S 002: 2S -99.917547529 Ry :2PP002: 2P* -88.775855039 Ry :2P 002: 2P -86.433322985 Ry :3S 002: 3S -11.515456475 Ry :3PP002: 3P* -7.842988773 Ry :3P 002: 3P -7.528741107 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.601 0.000 0.000 44.601 :1S 003: 1S -91.802408567 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.064657 0.000000 14883.186767 14889.251425 :RTO002: 2 27.390898 0.000000 31233.449505 31260.840402 :RTO003: 3 71.067352 0.000000 1081.933614 1153.000967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247761 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231761 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784065 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5289067 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338373 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232011 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785083 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004693 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000372 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000970 :DIS : CHARGE DISTANCE ( 0.0004693 for atom 1 spin 1) 0.0002012 :BIG check (qbig,qrms,qtot) 0.156D-03 0.196D-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 5.42117 DISTAN 0.0000607 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001045 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.9190 Expected 0.2035 Next 0.4510 All 0.9222 :INFO : Bounds 0.896D-01 0.200D+00 0.222D+00 0.896D-01 :DIRM : MEMORY 8/8 RESCALE 4.464 RED 0.919 PRED 0.204 NEXT 0.451 :INFO : DMIXM and Projections 0.896D-01 0.451D+00 :DIRP : |BROYD|= 0.608D-03 |PRATT|= 0.103D-03 ANGLE= 57.7 DEGREES :DIRB : |BROYD|= 0.234D-02 |PRATT|= 0.473D-03 ANGLE= 57.7 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5287777 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231773 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785499 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.624 0.000 0.000 15.624 partial forces :FOR003: 3.ATOM 88.488 0.000 0.000 -88.488 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.624 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.488 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.624000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.488000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.29020 *10**21 V / m**2 V20 TOT/SRF= 0.25132 0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14510 0.00000 0.00000 -0.14510 0.00000 0.00000 0.00000 -0.14510 0.00000 0.00000 -0.14510 0.00000 0.00000 0.00000 0.29020 0.00000 0.00000 0.29020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.15273 *10**21 V / m**2 V20 TOT/SRF= -1.86432 -0.01051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07636 0.00000 0.00000 1.07636 0.00000 0.00000 0.00000 1.07636 0.00000 0.00000 1.07636 0.00000 0.00000 0.00000 -2.15273 0.00000 0.00000 -2.15273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43300E+00 :EFG003: EFG = -1.12291 *10**21 V / m**2 V20 TOT/SRF= -0.97247 -0.02383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56146 0.00000 0.00000 0.56146 0.00000 0.00000 0.00000 0.56146 0.00000 0.00000 0.56146 0.00000 0.00000 0.00000 -1.12291 0.00000 0.00000 -1.12291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.808 0.000 0.000 98.808 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.989 0.000 0.000 -132.989 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124435E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124435E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3237289E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3237289E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880826E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880826E-02 :DEN : DENSITY INTEGRALS = -6085.421869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52175 -0.45944 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52175 -0.54929 v5,v5c,v5x -1.21421 -0.45944 -0.75477 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69824 -0.69711 v5,v5c,v5x 0.00112 0.69824 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989945 -5.0989598 -3.5004568 -3.5004568 -3.4943612 :EIG00006: -3.4943612 -3.4928938 -3.4915587 -2.6567537 -2.6567537 :EIG00011: -2.6565346 -2.6565346 -2.6542453 -2.6539519 -1.2934104 :EIG00016: -1.2932260 -1.2927322 -1.2924603 -1.2922217 -1.2922217 :EIG00021: -1.2918767 -1.2918767 -1.2913075 -1.2912511 -0.3412023 :EIG00026: -0.1913342 0.0510177 0.1602571 0.2193311 0.2193311 :EIG00031: 0.2361652 0.3183396 0.3265162 0.3265162 0.3343611 :EIG00036: 0.3932729 0.4070494 0.4070494 0.4353329 0.5387211 :EIG00041: 0.6562696 0.6796629 0.6796629 0.7231438 0.7355500 :EIG00046: 0.8017289 0.8206432 0.8206432 0.9997204 1.0035996 :EIG00051: 1.0963472 1.1740459 1.1740459 1.2266134 1.2309604 :EIG00056: 1.3162931 1.3192154 1.3192154 1.5213081 1.5213081 :EIG00061: 1.5233119 1.5233119 1.5713188 1.6141801 1.6514525 :EIG00066: 1.6514525 1.6726649 1.7210964 1.7272934 1.8539551 :EIG00071: 1.9640654 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181771 0.243777 2.00000000 :BAN00031: 31 0.222083 0.268480 2.00000000 :BAN00032: 32 0.235622 0.333876 2.00000000 :BAN00033: 33 0.265278 0.333876 2.00000000 :BAN00034: 34 0.273236 0.347743 2.00000000 :BAN00035: 35 0.287496 0.376210 2.00000000 :BAN00036: 36 0.298839 0.393277 1.93037986 :BAN00037: 37 0.338309 0.422768 1.89629481 :BAN00038: 38 0.338765 0.429518 1.86990753 :BAN00039: 39 0.368986 0.524165 0.19801692 :BAN00040: 40 0.369552 0.554634 0.10540087 :BAN00041: 41 0.439564 0.662231 0.00000000 :BAN00042: 42 0.439605 0.679694 0.00000000 :BAN00043: 43 0.601420 0.820723 0.00000000 :BAN00044: 44 0.605626 0.839659 0.00000000 :BAN00045: 45 0.631550 0.911732 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88742 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234463 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4442 6.5088 6.2499 0.0254 2.1570 4.3518 0.0000 1.3150 1.2598 1.2112 2.4639 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1652 -0.2507 6.0972 -3.4383 0.0148 -0.5096 0.0044 -0.6617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1801 0.4116 0.2134 6.2352 0.3246 0.0210 0.2624 :VZZ001: EFG INSIDE SPHERE 1 = 0.244330 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124485 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6157 -0.2171 0.0816 -0.2012 9.9194 -1.2920 0.0002 -2.0175 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3867 0.1349 1.0517 0.2174 0.0579 0.3051 0.0090 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.167034 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878457 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1407 -4.7766 6.0404 -2.6364 0.0086 -0.2632 0.0015 -0.4373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2361 0.1915 0.3364 0.2214 0.0988 0.2560 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.117424 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315453537 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3854365995 = 26.1923322242 sum_i Sigma_oo(i)*n(i)/2= 82.0348667931 *n/2= 82.0441007275 :EORB -0.684811055832 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397547682 Ry :2S 001: 2S -59.324115416 Ry :2PP001: 2P* -51.026119549 Ry :2P 001: 2P -50.108713909 Ry :3S 001: 3S -5.989852935 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.330 0.000 0.000 -83.330 :1S 002: 1S -804.518726059 Ry :2S 002: 2S -99.917552524 Ry :2PP002: 2P* -88.775859375 Ry :2P 002: 2P -86.433327402 Ry :3S 002: 3S -11.515470653 Ry :3PP002: 3P* -7.843003008 Ry :3P 002: 3P -7.528755491 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.592 0.000 0.000 44.592 :1S 003: 1S -91.802457554 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.064796 0.000000 14883.188515 14889.253311 :RTO002: 2 27.391403 0.000000 31233.449309 31260.840712 :RTO003: 3 71.067753 0.000000 1081.933983 1153.001736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5251217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232832 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5287777 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231773 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785499 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001523 :DIS : CHARGE DISTANCE ( 0.0001523 for atom 3 spin 1) 0.0001056 :BIG check (qbig,qrms,qtot) 0.508D-04 0.802D-04 0.106D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42125 DISTAN 0.0000555 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000359 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.6916 Expected 0.4510 Next 0.9023 All 0.3835 :INFO : Bounds 0.179D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.086 RED 0.692 PRED 0.451 NEXT 0.902 :INFO : DMIXM and Projections 0.111D+00 0.902D+00 :DIRP : |BROYD|= 0.223D-03 |PRATT|= 0.107D-03 ANGLE= 43.5 DEGREES :DIRB : |BROYD|= 0.628D-03 |PRATT|= 0.224D-03 ANGLE= 40.8 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5288194 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338653 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232020 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.478 0.000 0.000 15.478 partial forces :FOR003: 3.ATOM 88.397 0.000 0.000 -88.397 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.478 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.397 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.478000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.397000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42240E+00 :EFG001: EFG = 0.28428 *10**21 V / m**2 V20 TOT/SRF= 0.24619 0.02235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14214 0.00000 0.00000 -0.14214 0.00000 0.00000 0.00000 -0.14214 0.00000 0.00000 -0.14214 0.00000 0.00000 0.00000 0.28428 0.00000 0.00000 0.28428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.15776 *10**21 V / m**2 V20 TOT/SRF= -1.86867 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07888 0.00000 0.00000 1.07888 0.00000 0.00000 0.00000 1.07888 0.00000 0.00000 1.07888 0.00000 0.00000 0.00000 -2.15776 0.00000 0.00000 -2.15776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12279 *10**21 V / m**2 V20 TOT/SRF= -0.97236 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56140 0.00000 0.00000 0.56140 0.00000 0.00000 0.00000 0.56140 0.00000 0.00000 0.56140 0.00000 0.00000 0.00000 -1.12279 0.00000 0.00000 -1.12279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.659 0.000 0.000 98.659 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.006 0.000 0.000 -133.006 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124659E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124659E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236191E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236191E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881155E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881155E-02 :DEN : DENSITY INTEGRALS = -6085.423119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52175 -0.45943 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52175 -0.54929 v5,v5c,v5x -1.21421 -0.45943 -0.75477 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69824 -0.69711 v5,v5c,v5x 0.00112 0.69824 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989935 -5.0989589 -3.5004563 -3.5004563 -3.4943607 :EIG00006: -3.4943607 -3.4928912 -3.4915561 -2.6567535 -2.6567535 :EIG00011: -2.6565344 -2.6565344 -2.6542435 -2.6539502 -1.2933975 :EIG00016: -1.2932131 -1.2927193 -1.2924474 -1.2922054 -1.2922054 :EIG00021: -1.2918604 -1.2918604 -1.2912902 -1.2912338 -0.3411961 :EIG00026: -0.1913286 0.0510249 0.1602631 0.2193340 0.2193340 :EIG00031: 0.2361685 0.3183414 0.3265195 0.3265195 0.3343615 :EIG00036: 0.3932745 0.4070526 0.4070526 0.4353340 0.5387287 :EIG00041: 0.6562765 0.6796651 0.6796651 0.7231430 0.7355552 :EIG00046: 0.8017263 0.8206481 0.8206481 0.9997248 1.0036050 :EIG00051: 1.0963485 1.1740502 1.1740502 1.2266142 1.2309682 :EIG00056: 1.3162945 1.3192192 1.3192192 1.5213113 1.5213113 :EIG00061: 1.5233172 1.5233172 1.5713254 1.6141875 1.6514559 :EIG00066: 1.6514559 1.6726646 1.7211000 1.7272982 1.8539606 :EIG00071: 1.9640648 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181776 0.243782 2.00000000 :BAN00031: 31 0.222085 0.268483 2.00000000 :BAN00032: 32 0.235627 0.333879 2.00000000 :BAN00033: 33 0.265284 0.333879 2.00000000 :BAN00034: 34 0.273239 0.347745 2.00000000 :BAN00035: 35 0.287499 0.376214 2.00000000 :BAN00036: 36 0.298845 0.393279 1.93037841 :BAN00037: 37 0.338313 0.422771 1.89629503 :BAN00038: 38 0.338768 0.429522 1.86990873 :BAN00039: 39 0.368988 0.524168 0.19802171 :BAN00040: 40 0.369554 0.554642 0.10539611 :BAN00041: 41 0.439565 0.662238 0.00000000 :BAN00042: 42 0.439606 0.679696 0.00000000 :BAN00043: 43 0.601422 0.820725 0.00000000 :BAN00044: 44 0.605629 0.839663 0.00000000 :BAN00045: 45 0.631552 0.911738 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88742 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2515 0.0254 2.1569 4.3519 0.0000 1.3160 1.2589 1.2178 2.4588 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1651 -0.2504 6.0966 -3.4387 0.0147 -0.5111 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2789 0.1786 0.4122 0.2129 6.2368 0.3245 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.446770 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124119 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6180 -0.2171 0.0808 -0.2012 9.9194 -1.2920 0.0002 -2.0304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3844 0.1360 1.0522 0.2175 0.0579 0.3048 0.0091 0.3225 :VZZ002: EFG INSIDE SPHERE 2 = -2.171175 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1401 -4.7780 6.0406 -2.6363 0.0085 -0.2632 0.0015 -0.4366 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2367 0.1912 0.3360 0.2218 0.0987 0.2562 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.116262 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315434132 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3837911425 = 26.1917067954 sum_i Sigma_oo(i)*n(i)/2= 82.0311160703 *n/2= 82.0537521702 :EORB -0.686471669614 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397529261 Ry :2S 001: 2S -59.324107860 Ry :2PP001: 2P* -51.026110642 Ry :2P 001: 2P -50.108705128 Ry :3S 001: 3S -5.989851948 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.173 0.000 0.000 -83.173 :1S 002: 1S -804.518712766 Ry :2S 002: 2S -99.917538476 Ry :2PP002: 2P* -88.775845488 Ry :2P 002: 2P -86.433313496 Ry :3S 002: 3S -11.515454993 Ry :3PP002: 3P* -7.842987411 Ry :3P 002: 3P -7.528739892 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.582 0.000 0.000 44.582 :1S 003: 1S -91.802439942 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061800 0.000000 14883.187570 14889.249371 :RTO002: 2 27.391640 0.000000 31233.449265 31260.840906 :RTO003: 3 71.067272 0.000000 1081.933827 1153.001098 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236575 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229163 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781615 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5288194 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338653 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232020 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010988 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002816 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003631 :DIS : CHARGE DISTANCE ( 0.0010988 for atom 1 spin 1) 0.0005812 :BIG check (qbig,qrms,qtot) 0.366D-03 0.486D-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 5.42124 DISTAN 0.0001949 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004432 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 9.0747 Expected 0.9023 Next 0.0849 All 10.9457 :INFO : Bounds 0.554D-01 0.200D+00 0.118D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 4.114 RED 9.075 PRED 0.902 NEXT 0.085 :INFO : DMIXM and Projections 0.554D-01 0.849D-01 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.189D-03 ANGLE= 92.9 DEGREES :DIRB : |BROYD|= 0.428D-03 |PRATT|= 0.123D-02 ANGLE= 82.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5287919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338799 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785409 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.486 0.000 0.000 15.486 partial forces :FOR003: 3.ATOM 88.424 0.000 0.000 -88.424 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.486 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.424 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.486000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.424000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.28895 *10**21 V / m**2 V20 TOT/SRF= 0.25024 0.02233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14448 0.00000 0.00000 -0.14448 0.00000 0.00000 0.00000 -0.14448 0.00000 0.00000 -0.14448 0.00000 0.00000 0.00000 0.28895 0.00000 0.00000 0.28895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.15422 *10**21 V / m**2 V20 TOT/SRF= -1.86561 -0.01052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07711 0.00000 0.00000 1.07711 0.00000 0.00000 0.00000 1.07711 0.00000 0.00000 1.07711 0.00000 0.00000 0.00000 -2.15422 0.00000 0.00000 -2.15422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12288 *10**21 V / m**2 V20 TOT/SRF= -0.97245 -0.02383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56144 0.00000 0.00000 0.56144 0.00000 0.00000 0.00000 0.56144 0.00000 0.00000 0.56144 0.00000 0.00000 0.00000 -1.12288 0.00000 0.00000 -1.12288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.825 0.000 0.000 98.825 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.005 0.000 0.000 -133.005 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236919E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236919E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880926E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880926E-02 :DEN : DENSITY INTEGRALS = -6085.422106 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45944 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02755 0.52174 -0.54929 v5,v5c,v5x -1.21421 -0.45944 -0.75477 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69824 -0.69711 v5,v5c,v5x 0.00112 0.69824 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989947 -5.0989600 -3.5004536 -3.5004536 -3.4943580 :EIG00006: -3.4943580 -3.4928922 -3.4915570 -2.6567541 -2.6567541 :EIG00011: -2.6565350 -2.6565350 -2.6542452 -2.6539519 -1.2934093 :EIG00016: -1.2932249 -1.2927311 -1.2924592 -1.2922196 -1.2922196 :EIG00021: -1.2918746 -1.2918746 -1.2913051 -1.2912487 -0.3412002 :EIG00026: -0.1913327 0.0510200 0.1602611 0.2193333 0.2193333 :EIG00031: 0.2361693 0.3183410 0.3265184 0.3265184 0.3343623 :EIG00036: 0.3932766 0.4070513 0.4070513 0.4353366 0.5387225 :EIG00041: 0.6562716 0.6796637 0.6796637 0.7231435 0.7355528 :EIG00046: 0.8017280 0.8206446 0.8206446 0.9997218 1.0036015 :EIG00051: 1.0963478 1.1740478 1.1740478 1.2266132 1.2309620 :EIG00056: 1.3162935 1.3192165 1.3192165 1.5213094 1.5213094 :EIG00061: 1.5233130 1.5233130 1.5713205 1.6141831 1.6514536 :EIG00066: 1.6514536 1.6726648 1.7210983 1.7272952 1.8539566 :EIG00071: 1.9640654 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181774 0.243780 2.00000000 :BAN00031: 31 0.222085 0.268483 2.00000000 :BAN00032: 32 0.235625 0.333878 2.00000000 :BAN00033: 33 0.265281 0.333878 2.00000000 :BAN00034: 34 0.273239 0.347745 2.00000000 :BAN00035: 35 0.287499 0.376212 2.00000000 :BAN00036: 36 0.298841 0.393281 1.93037707 :BAN00037: 37 0.338313 0.422770 1.89628718 :BAN00038: 38 0.338769 0.429520 1.86989657 :BAN00039: 39 0.368988 0.524166 0.19802347 :BAN00040: 40 0.369555 0.554637 0.10540132 :BAN00041: 41 0.439565 0.662233 0.00000000 :BAN00042: 42 0.439606 0.679694 0.00000000 :BAN00043: 43 0.601421 0.820723 0.00000000 :BAN00044: 44 0.605627 0.839660 0.00000000 :BAN00045: 45 0.631551 0.911734 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88742 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235830 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2514 0.0254 2.1569 4.3519 0.0000 1.3160 1.2589 1.2178 2.4588 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1651 -0.2504 6.0966 -3.4387 0.0147 -0.5111 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2789 0.1786 0.4122 0.2129 6.2367 0.3245 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.445758 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6180 -0.2171 0.0808 -0.2012 9.9194 -1.2920 0.0002 -2.0306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3844 0.1360 1.0522 0.2175 0.0579 0.3048 0.0091 0.3225 :VZZ002: EFG INSIDE SPHERE 2 = -2.171736 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878164 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1401 -4.7780 6.0406 -2.6363 0.0085 -0.2632 0.0015 -0.4366 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2367 0.1912 0.3360 0.2218 0.0987 0.2562 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.116252 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315740765 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3837911425 = 26.1917067954 sum_i Sigma_oo(i)*n(i)/2= 82.0311160703 *n/2= 82.0537521702 :EORB -0.686471669614 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397542142 Ry :2S 001: 2S -59.324111839 Ry :2PP001: 2P* -51.026115741 Ry :2P 001: 2P -50.108710124 Ry :3S 001: 3S -5.989850288 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.316 0.000 0.000 -83.316 :1S 002: 1S -804.518728267 Ry :2S 002: 2S -99.917553789 Ry :2PP002: 2P* -88.775860833 Ry :2P 002: 2P -86.433328836 Ry :3S 002: 3S -11.515469029 Ry :3PP002: 3P* -7.843001360 Ry :3P 002: 3P -7.528753795 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.590 0.000 0.000 44.590 :1S 003: 1S -91.802451803 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061806 0.000000 14883.188196 14889.250002 :RTO002: 2 27.391813 0.000000 31233.449363 31260.841175 :RTO003: 3 71.067337 0.000000 1081.933932 1153.001269 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236726 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352000 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229348 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781637 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5287919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338799 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785409 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002536 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003963 :DIS : CHARGE DISTANCE ( 0.0010624 for atom 1 spin 1) 0.0005708 :BIG check (qbig,qrms,qtot) 0.354D-03 0.474D-03 0.571D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42125 DISTAN 0.0001962 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004386 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 0.9981 Expected 0.0849 Next 0.0667 All 0.9900 :INFO : Bounds 0.560D-01 0.200D+00 0.150D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 4.164 RED 0.998 PRED 0.085 NEXT 0.067 :INFO : DMIXM and Projections 0.560D-01 0.667D-01 :DIRP : |BROYD|= 0.370D-03 |PRATT|= 0.195D-03 ANGLE= 96.0 DEGREES :DIRB : |BROYD|= 0.837D-03 |PRATT|= 0.123D-02 ANGLE= 96.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5288263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338543 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232286 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785039 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.509 0.000 0.000 15.509 partial forces :FOR003: 3.ATOM 88.415 0.000 0.000 -88.415 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.509 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.415 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.509000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.415000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42240E+00 :EFG001: EFG = 0.27778 *10**21 V / m**2 V20 TOT/SRF= 0.24056 0.02235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13889 0.00000 0.00000 -0.13889 0.00000 0.00000 0.00000 -0.13889 0.00000 0.00000 -0.13889 0.00000 0.00000 0.00000 0.27778 0.00000 0.00000 0.27778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.16159 *10**21 V / m**2 V20 TOT/SRF= -1.87199 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08080 0.00000 0.00000 1.08080 0.00000 0.00000 0.00000 1.08080 0.00000 0.00000 1.08080 0.00000 0.00000 0.00000 -2.16159 0.00000 0.00000 -2.16159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12257 *10**21 V / m**2 V20 TOT/SRF= -0.97218 -0.02387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56129 0.00000 0.00000 0.56129 0.00000 0.00000 0.00000 0.56129 0.00000 0.00000 0.56129 0.00000 0.00000 0.00000 -1.12257 0.00000 0.00000 -1.12257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.387 0.000 0.000 98.387 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.972 0.000 0.000 -132.972 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124894E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124894E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235637E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235637E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881254E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881254E-02 :DEN : DENSITY INTEGRALS = -6085.425010 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52175 -0.45944 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52175 -0.54929 v5,v5c,v5x -1.21421 -0.45944 -0.75477 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69823 -0.69711 v5,v5c,v5x 0.00112 0.69823 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989931 -5.0989584 -3.5004531 -3.5004531 -3.4943575 :EIG00006: -3.4943575 -3.4928788 -3.4915437 -2.6567534 -2.6567534 :EIG00011: -2.6565342 -2.6565342 -2.6542426 -2.6539493 -1.2933807 :EIG00016: -1.2931963 -1.2927024 -1.2924305 -1.2921861 -1.2921861 :EIG00021: -1.2918410 -1.2918410 -1.2912700 -1.2912136 -0.3411927 :EIG00026: -0.1913240 0.0510300 0.1602646 0.2193379 0.2193379 :EIG00031: 0.2361688 0.3183485 0.3265242 0.3265242 0.3343678 :EIG00036: 0.3932758 0.4070557 0.4070557 0.4353348 0.5387365 :EIG00041: 0.6562810 0.6796698 0.6796698 0.7231452 0.7355588 :EIG00046: 0.8017257 0.8206514 0.8206514 0.9997290 1.0036084 :EIG00051: 1.0963496 1.1740508 1.1740508 1.2266163 1.2309754 :EIG00056: 1.3162950 1.3192224 1.3192224 1.5213124 1.5213124 :EIG00061: 1.5233221 1.5233221 1.5713312 1.6141905 1.6514585 :EIG00066: 1.6514585 1.6726653 1.7211020 1.7273006 1.8539650 :EIG00071: 1.9640650 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181777 0.243786 2.00000000 :BAN00031: 31 0.222088 0.268487 2.00000000 :BAN00032: 32 0.235629 0.333884 2.00000000 :BAN00033: 33 0.265288 0.333884 2.00000000 :BAN00034: 34 0.273243 0.347751 2.00000000 :BAN00035: 35 0.287503 0.376219 2.00000000 :BAN00036: 36 0.298853 0.393280 1.93037846 :BAN00037: 37 0.338317 0.422774 1.89630128 :BAN00038: 38 0.338772 0.429524 1.86992176 :BAN00039: 39 0.368994 0.524174 0.19800562 :BAN00040: 40 0.369561 0.554649 0.10539289 :BAN00041: 41 0.439570 0.662243 0.00000000 :BAN00042: 42 0.439611 0.679700 0.00000000 :BAN00043: 43 0.601426 0.820729 0.00000000 :BAN00044: 44 0.605633 0.839665 0.00000000 :BAN00045: 45 0.631554 0.911743 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88742 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2515 0.0254 2.1569 4.3519 0.0000 1.3159 1.2589 1.2178 2.4587 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1651 -0.2504 6.0966 -3.4387 0.0147 -0.5111 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2789 0.1786 0.4122 0.2129 6.2368 0.3245 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.449532 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124106 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6180 -0.2171 0.0808 -0.2012 9.9194 -1.2920 0.0002 -2.0304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3844 0.1360 1.0522 0.2175 0.0579 0.3049 0.0091 0.3225 :VZZ002: EFG INSIDE SPHERE 2 = -2.170593 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878167 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1401 -4.7780 6.0406 -2.6363 0.0085 -0.2632 0.0015 -0.4366 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2367 0.1912 0.3360 0.2218 0.0987 0.2562 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.116288 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.314877547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3837911425 = 26.1917067954 sum_i Sigma_oo(i)*n(i)/2= 82.0311160703 *n/2= 82.0537521702 :EORB -0.686471669614 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397496242 Ry :2S 001: 2S -59.324086348 Ry :2PP001: 2P* -51.026087550 Ry :2P 001: 2P -50.108682181 Ry :3S 001: 3S -5.989845173 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.960 0.000 0.000 -82.960 :1S 002: 1S -804.518688851 Ry :2S 002: 2S -99.917515409 Ry :2PP002: 2P* -88.775822270 Ry :2P 002: 2P -86.433290299 Ry :3S 002: 3S -11.515435321 Ry :3PP002: 3P* -7.842967888 Ry :3P 002: 3P -7.528720466 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.561 0.000 0.000 44.561 :1S 003: 1S -91.802430503 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061840 0.000000 14883.186976 14889.248815 :RTO002: 2 27.391437 0.000000 31233.449105 31260.840542 :RTO003: 3 71.067245 0.000000 1081.933747 1153.000992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236908 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352191 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229036 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5288263 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338543 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232286 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785039 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010800 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003298 :DIS : CHARGE DISTANCE ( 0.0010800 for atom 1 spin 1) 0.0005731 :BIG check (qbig,qrms,qtot) 0.360D-03 0.478D-03 0.573D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42125 DISTAN 0.0001994 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004426 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 1.0127 Expected 0.0667 Next 0.0618 All 1.0094 :INFO : Bounds 0.554D-01 0.200D+00 0.162D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 4.224 RED 1.013 PRED 0.067 NEXT 0.062 :INFO : DMIXM and Projections 0.554D-01 0.618D-01 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.199D-03 ANGLE= 128.2 DEGREES :DIRB : |BROYD|= 0.271D-03 |PRATT|= 0.123D-02 ANGLE= 103.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5288271 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338527 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784992 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433405 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.427 0.000 0.000 15.427 partial forces :FOR003: 3.ATOM 88.411 0.000 0.000 -88.411 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.427 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.411 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.427000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.411000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.27621 *10**21 V / m**2 V20 TOT/SRF= 0.23921 0.02234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13811 0.00000 0.00000 -0.13811 0.00000 0.00000 0.00000 -0.13811 0.00000 0.00000 -0.13811 0.00000 0.00000 0.00000 0.27621 0.00000 0.00000 0.27621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16262 *10**21 V / m**2 V20 TOT/SRF= -1.87289 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08131 0.00000 0.00000 1.08131 0.00000 0.00000 0.00000 1.08131 0.00000 0.00000 1.08131 0.00000 0.00000 0.00000 -2.16262 0.00000 0.00000 -2.16262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12245 *10**21 V / m**2 V20 TOT/SRF= -0.97207 -0.02387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56122 0.00000 0.00000 0.56122 0.00000 0.00000 0.00000 0.56122 0.00000 0.00000 0.56122 0.00000 0.00000 0.00000 -1.12245 0.00000 0.00000 -1.12245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.367 0.000 0.000 98.367 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.962 0.000 0.000 -132.962 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124950E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124950E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235535E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235535E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881247E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881247E-02 :DEN : DENSITY INTEGRALS = -6085.425303 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52176 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52176 -0.54929 v5,v5c,v5x -1.21421 -0.45945 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69823 -0.69711 v5,v5c,v5x 0.00112 0.69823 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989922 -5.0989576 -3.5004528 -3.5004528 -3.4943572 :EIG00006: -3.4943572 -3.4928794 -3.4915442 -2.6567525 -2.6567525 :EIG00011: -2.6565333 -2.6565333 -2.6542416 -2.6539483 -1.2933797 :EIG00016: -1.2931953 -1.2927014 -1.2924295 -1.2921846 -1.2921846 :EIG00021: -1.2918395 -1.2918395 -1.2912684 -1.2912120 -0.3411930 :EIG00026: -0.1913237 0.0510300 0.1602634 0.2193369 0.2193369 :EIG00031: 0.2361677 0.3183477 0.3265235 0.3265235 0.3343665 :EIG00036: 0.3932754 0.4070550 0.4070550 0.4353343 0.5387378 :EIG00041: 0.6562813 0.6796703 0.6796703 0.7231448 0.7355592 :EIG00046: 0.8017249 0.8206516 0.8206516 0.9997293 1.0036088 :EIG00051: 1.0963486 1.1740499 1.1740499 1.2266169 1.2309766 :EIG00056: 1.3162948 1.3192226 1.3192226 1.5213121 1.5213121 :EIG00061: 1.5233227 1.5233227 1.5713320 1.6141898 1.6514585 :EIG00066: 1.6514585 1.6726645 1.7211019 1.7273002 1.8539656 :EIG00071: 1.9640644 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181776 0.243786 2.00000000 :BAN00031: 31 0.222088 0.268486 2.00000000 :BAN00032: 32 0.235628 0.333883 2.00000000 :BAN00033: 33 0.265287 0.333883 2.00000000 :BAN00034: 34 0.273243 0.347750 2.00000000 :BAN00035: 35 0.287502 0.376218 2.00000000 :BAN00036: 36 0.298853 0.393280 1.93037875 :BAN00037: 37 0.338316 0.422773 1.89630214 :BAN00038: 38 0.338771 0.429523 1.86992261 :BAN00039: 39 0.368993 0.524174 0.19800465 :BAN00040: 40 0.369560 0.554649 0.10539185 :BAN00041: 41 0.439570 0.662243 0.00000000 :BAN00042: 42 0.439611 0.679701 0.00000000 :BAN00043: 43 0.601427 0.820729 0.00000000 :BAN00044: 44 0.605634 0.839665 0.00000000 :BAN00045: 45 0.631554 0.911743 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88742 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235859 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2515 0.0254 2.1569 4.3519 0.0000 1.3160 1.2589 1.2178 2.4587 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1651 -0.2504 6.0966 -3.4387 0.0147 -0.5111 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2789 0.1786 0.4122 0.2129 6.2368 0.3245 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.449258 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6180 -0.2171 0.0808 -0.2012 9.9194 -1.2920 0.0002 -2.0304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3844 0.1360 1.0522 0.2175 0.0579 0.3049 0.0091 0.3225 :VZZ002: EFG INSIDE SPHERE 2 = -2.170516 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878164 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1401 -4.7780 6.0406 -2.6363 0.0085 -0.2632 0.0015 -0.4366 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2367 0.1912 0.3360 0.2218 0.0987 0.2562 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.116292 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.314852896 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3837911425 = 26.1917067954 sum_i Sigma_oo(i)*n(i)/2= 82.0311160703 *n/2= 82.0537521702 :EORB -0.686471669614 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397477640 Ry :2S 001: 2S -59.324077397 Ry :2PP001: 2P* -51.026077405 Ry :2P 001: 2P -50.108672143 Ry :3S 001: 3S -5.989844921 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.923 0.000 0.000 -82.923 :1S 002: 1S -804.518689230 Ry :2S 002: 2S -99.917515645 Ry :2PP002: 2P* -88.775822561 Ry :2P 002: 2P -86.433290582 Ry :3S 002: 3S -11.515434070 Ry :3PP002: 3P* -7.842966615 Ry :3P 002: 3P -7.528719165 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.552 0.000 0.000 44.552 :1S 003: 1S -91.802425735 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061871 0.000000 14883.186716 14889.248587 :RTO002: 2 27.391386 0.000000 31233.449146 31260.840532 :RTO003: 3 71.067198 0.000000 1081.933724 1153.000921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352291 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228985 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781644 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5288271 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338527 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784992 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003193 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003291 :DIS : CHARGE DISTANCE ( 0.0010839 for atom 1 spin 1) 0.0005774 :BIG check (qbig,qrms,qtot) 0.361D-03 0.480D-03 0.577D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42126 DISTAN 0.0002033 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004436 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 1.0111 Expected 0.0618 Next 0.0533 All 1.0027 :INFO : Bounds 0.553D-01 0.200D+00 0.188D+01 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.276 RED 1.011 PRED 0.062 NEXT 0.053 :INFO : DMIXM and Projections 0.553D-01 0.533D-01 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.205D-03 ANGLE= 125.6 DEGREES :DIRB : |BROYD|= 0.317D-03 |PRATT|= 0.123D-02 ANGLE= 117.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5288433 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338501 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232345 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784938 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.444 0.000 0.000 15.444 partial forces :FOR003: 3.ATOM 88.410 0.000 0.000 -88.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.444 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.444000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.410000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.27441 *10**21 V / m**2 V20 TOT/SRF= 0.23764 0.02234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13720 0.00000 0.00000 -0.13720 0.00000 0.00000 0.00000 -0.13720 0.00000 0.00000 -0.13720 0.00000 0.00000 0.00000 0.27441 0.00000 0.00000 0.27441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16333 *10**21 V / m**2 V20 TOT/SRF= -1.87350 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08166 0.00000 0.00000 1.08166 0.00000 0.00000 0.00000 1.08166 0.00000 0.00000 1.08166 0.00000 0.00000 0.00000 -2.16333 0.00000 0.00000 -2.16333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12235 *10**21 V / m**2 V20 TOT/SRF= -0.97198 -0.02387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56117 0.00000 0.00000 0.56117 0.00000 0.00000 0.00000 0.56117 0.00000 0.00000 0.56117 0.00000 0.00000 0.00000 -1.12235 0.00000 0.00000 -1.12235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.469 0.000 0.000 98.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.985 0.000 0.000 -132.985 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125113E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125113E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235369E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235369E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881242E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881242E-02 :DEN : DENSITY INTEGRALS = -6085.424854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52176 -0.45946 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52176 -0.54929 v5,v5c,v5x -1.21421 -0.45946 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69823 -0.69711 v5,v5c,v5x 0.00112 0.69823 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989921 -5.0989575 -3.5004545 -3.5004545 -3.4943589 :EIG00006: -3.4943589 -3.4928805 -3.4915454 -2.6567524 -2.6567524 :EIG00011: -2.6565333 -2.6565333 -2.6542416 -2.6539483 -1.2933861 :EIG00016: -1.2932017 -1.2927077 -1.2924358 -1.2921909 -1.2921909 :EIG00021: -1.2918459 -1.2918459 -1.2912748 -1.2912184 -0.3411936 :EIG00026: -0.1913242 0.0510289 0.1602615 0.2193357 0.2193357 :EIG00031: 0.2361653 0.3183465 0.3265225 0.3265225 0.3343652 :EIG00036: 0.3932732 0.4070543 0.4070543 0.4353319 0.5387374 :EIG00041: 0.6562812 0.6796700 0.6796700 0.7231444 0.7355590 :EIG00046: 0.8017253 0.8206511 0.8206511 0.9997295 1.0036095 :EIG00051: 1.0963476 1.1740500 1.1740500 1.2266175 1.2309762 :EIG00056: 1.3162951 1.3192225 1.3192225 1.5213127 1.5213127 :EIG00061: 1.5233221 1.5233221 1.5713319 1.6141899 1.6514588 :EIG00066: 1.6514588 1.6726644 1.7211013 1.7273007 1.8539658 :EIG00071: 1.9640639 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181775 0.243784 2.00000000 :BAN00031: 31 0.222087 0.268484 2.00000000 :BAN00032: 32 0.235627 0.333882 2.00000000 :BAN00033: 33 0.265286 0.333882 2.00000000 :BAN00034: 34 0.273241 0.347749 2.00000000 :BAN00035: 35 0.287500 0.376217 2.00000000 :BAN00036: 36 0.298852 0.393277 1.93037932 :BAN00037: 37 0.338314 0.422772 1.89630528 :BAN00038: 38 0.338769 0.429522 1.86992719 :BAN00039: 39 0.368992 0.524173 0.19799946 :BAN00040: 40 0.369558 0.554648 0.10539026 :BAN00041: 41 0.439568 0.662243 0.00000000 :BAN00042: 42 0.439609 0.679701 0.00000000 :BAN00043: 43 0.601427 0.820729 0.00000000 :BAN00044: 44 0.605634 0.839665 0.00000000 :BAN00045: 45 0.631553 0.911742 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88742 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2515 0.0254 2.1569 4.3519 0.0000 1.3160 1.2589 1.2178 2.4587 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1651 -0.2504 6.0966 -3.4387 0.0147 -0.5111 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2789 0.1786 0.4122 0.2129 6.2368 0.3245 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.449466 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6180 -0.2171 0.0808 -0.2012 9.9194 -1.2920 0.0002 -2.0304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3844 0.1360 1.0522 0.2175 0.0579 0.3048 0.0091 0.3225 :VZZ002: EFG INSIDE SPHERE 2 = -2.170608 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878158 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1401 -4.7780 6.0406 -2.6363 0.0085 -0.2632 0.0015 -0.4366 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2367 0.1912 0.3360 0.2218 0.0987 0.2562 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.116291 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315031329 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3837911425 = 26.1917067954 sum_i Sigma_oo(i)*n(i)/2= 82.0311160703 *n/2= 82.0537521702 :EORB -0.686471669614 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397468489 Ry :2S 001: 2S -59.324074496 Ry :2PP001: 2P* -51.026073801 Ry :2P 001: 2P -50.108668602 Ry :3S 001: 3S -5.989846359 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.954 0.000 0.000 -82.954 :1S 002: 1S -804.518702577 Ry :2S 002: 2S -99.917528135 Ry :2PP002: 2P* -88.775835268 Ry :2P 002: 2P -86.433303261 Ry :3S 002: 3S -11.515441198 Ry :3PP002: 3P* -7.842973611 Ry :3P 002: 3P -7.528726040 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.550 0.000 0.000 44.550 :1S 003: 1S -91.802423656 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061890 0.000000 14883.186347 14889.248237 :RTO002: 2 27.391403 0.000000 31233.449295 31260.840698 :RTO003: 3 71.067185 0.000000 1081.933689 1153.000875 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352429 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228984 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781583 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5288433 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338501 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232345 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784938 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010947 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003237 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003272 :DIS : CHARGE DISTANCE ( 0.0010947 for atom 1 spin 1) 0.0005818 :BIG check (qbig,qrms,qtot) 0.365D-03 0.485D-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 5.42126 DISTAN 0.0002077 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004473 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 1.0150 Expected 0.0533 Next 0.0419 All 1.0086 :INFO : Bounds 0.548D-01 0.200D+00 0.239D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.322 RED 1.015 PRED 0.053 NEXT 0.042 :INFO : DMIXM and Projections 0.548D-01 0.419D-01 :DIRP : |BROYD|= 0.283D-03 |PRATT|= 0.210D-03 ANGLE= 121.9 DEGREES :DIRB : |BROYD|= 0.676D-03 |PRATT|= 0.123D-02 ANGLE= 124.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5288908 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232311 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784806 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433411 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.515 0.000 0.000 15.515 partial forces :FOR003: 3.ATOM 88.435 0.000 0.000 -88.435 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.515 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.435 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.515000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.435000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.26927 *10**21 V / m**2 V20 TOT/SRF= 0.23320 0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13464 0.00000 0.00000 -0.13464 0.00000 0.00000 0.00000 -0.13464 0.00000 0.00000 -0.13464 0.00000 0.00000 0.00000 0.26927 0.00000 0.00000 0.26927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16449 *10**21 V / m**2 V20 TOT/SRF= -1.87450 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08224 0.00000 0.00000 1.08224 0.00000 0.00000 0.00000 1.08224 0.00000 0.00000 1.08224 0.00000 0.00000 0.00000 -2.16449 0.00000 0.00000 -2.16449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12221 *10**21 V / m**2 V20 TOT/SRF= -0.97187 -0.02388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56111 0.00000 0.00000 0.56111 0.00000 0.00000 0.00000 0.56111 0.00000 0.00000 0.56111 0.00000 0.00000 0.00000 -1.12221 0.00000 0.00000 -1.12221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.720 0.000 0.000 98.720 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.063 0.000 0.000 -133.063 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125567E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234994E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881236E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881236E-02 :DEN : DENSITY INTEGRALS = -6085.423485 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52176 -0.45947 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52176 -0.54930 v5,v5c,v5x -1.21422 -0.45947 -0.75475 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69824 -0.69712 v5,v5c,v5x 0.00112 0.69824 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989948 -5.0989601 -3.5004621 -3.5004621 -3.4943665 :EIG00006: -3.4943665 -3.4928782 -3.4915430 -2.6567557 -2.6567557 :EIG00011: -2.6565366 -2.6565366 -2.6542448 -2.6539515 -1.2933998 :EIG00016: -1.2932154 -1.2927214 -1.2924495 -1.2922049 -1.2922049 :EIG00021: -1.2918599 -1.2918599 -1.2912892 -1.2912328 -0.3411940 :EIG00026: -0.1913247 0.0510271 0.1602567 0.2193351 0.2193351 :EIG00031: 0.2361576 0.3183468 0.3265216 0.3265216 0.3343661 :EIG00036: 0.3932651 0.4070539 0.4070539 0.4353226 0.5387361 :EIG00041: 0.6562818 0.6796697 0.6796697 0.7231450 0.7355574 :EIG00046: 0.8017284 0.8206499 0.8206499 0.9997305 1.0036110 :EIG00051: 1.0963468 1.1740520 1.1740520 1.2266187 1.2309749 :EIG00056: 1.3162970 1.3192227 1.3192227 1.5213152 1.5213152 :EIG00061: 1.5233202 1.5233202 1.5713321 1.6141919 1.6514599 :EIG00066: 1.6514599 1.6726662 1.7210992 1.7273040 1.8539661 :EIG00071: 1.9640635 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181774 0.243782 2.00000000 :BAN00031: 31 0.222087 0.268481 2.00000000 :BAN00032: 32 0.235628 0.333881 2.00000000 :BAN00033: 33 0.265284 0.333881 2.00000000 :BAN00034: 34 0.273239 0.347748 2.00000000 :BAN00035: 35 0.287497 0.376217 2.00000000 :BAN00036: 36 0.298850 0.393269 1.93037963 :BAN00037: 37 0.338310 0.422772 1.89631795 :BAN00038: 38 0.338764 0.429522 1.86994952 :BAN00039: 39 0.368991 0.524172 0.19796942 :BAN00040: 40 0.369557 0.554646 0.10538348 :BAN00041: 41 0.439565 0.662243 0.00000000 :BAN00042: 42 0.439606 0.679700 0.00000000 :BAN00043: 43 0.601428 0.820729 0.00000000 :BAN00044: 44 0.605636 0.839666 0.00000000 :BAN00045: 45 0.631550 0.911741 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88741 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235901 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2515 0.0254 2.1569 4.3519 0.0000 1.3159 1.2590 1.2179 2.4587 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1651 -0.2504 6.0966 -3.4387 0.0147 -0.5110 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2789 0.1786 0.4122 0.2129 6.2368 0.3245 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.452591 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124102 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6180 -0.2171 0.0808 -0.2012 9.9194 -1.2920 0.0002 -2.0305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3844 0.1360 1.0522 0.2175 0.0579 0.3048 0.0091 0.3225 :VZZ002: EFG INSIDE SPHERE 2 = -2.170891 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878145 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1401 -4.7780 6.0406 -2.6363 0.0085 -0.2632 0.0015 -0.4366 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2367 0.1912 0.3360 0.2218 0.0987 0.2562 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.116284 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315468223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3837911425 = 26.1917067954 sum_i Sigma_oo(i)*n(i)/2= 82.0311160703 *n/2= 82.0537521702 :EORB -0.686471669614 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397474232 Ry :2S 001: 2S -59.324081261 Ry :2PP001: 2P* -51.026080623 Ry :2P 001: 2P -50.108675421 Ry :3S 001: 3S -5.989850782 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.052 0.000 0.000 -83.052 :1S 002: 1S -804.518729896 Ry :2S 002: 2S -99.917553941 Ry :2PP002: 2P* -88.775861461 Ry :2P 002: 2P -86.433329405 Ry :3S 002: 3S -11.515456819 Ry :3PP002: 3P* -7.842988955 Ry :3P 002: 3P -7.528741146 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.553 0.000 0.000 44.553 :1S 003: 1S -91.802428191 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061899 0.000000 14883.185687 14889.247586 :RTO002: 2 27.391471 0.000000 31233.449557 31260.841028 :RTO003: 3 71.067299 0.000000 1081.933622 1153.000921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236362 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352713 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229003 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5288908 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232311 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784806 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003312 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003177 :DIS : CHARGE DISTANCE ( 0.0011212 for atom 1 spin 1) 0.0005900 :BIG check (qbig,qrms,qtot) 0.374D-03 0.495D-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 5.42126 DISTAN 0.0002165 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004587 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 1.0339 Expected 0.0419 Next 0.0412 All 1.0259 :INFO : Bounds 0.534D-01 0.200D+00 0.243D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.375 RED 1.034 PRED 0.042 NEXT 0.041 :INFO : DMIXM and Projections 0.534D-01 0.412D-01 :DIRP : |BROYD|= 0.818D-04 |PRATT|= 0.216D-03 ANGLE= 145.3 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.123D-02 ANGLE= 129.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5288889 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232316 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784794 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433417 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.668 0.000 0.000 15.668 partial forces :FOR003: 3.ATOM 88.510 0.000 0.000 -88.510 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.668 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.510 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.668000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.510000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.26795 *10**21 V / m**2 V20 TOT/SRF= 0.23205 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13397 0.00000 0.00000 -0.13397 0.00000 0.00000 0.00000 -0.13397 0.00000 0.00000 -0.13397 0.00000 0.00000 0.00000 0.26795 0.00000 0.00000 0.26795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16447 *10**21 V / m**2 V20 TOT/SRF= -1.87449 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08224 0.00000 0.00000 1.08224 0.00000 0.00000 0.00000 1.08224 0.00000 0.00000 1.08224 0.00000 0.00000 0.00000 -2.16447 0.00000 0.00000 -2.16447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12216 *10**21 V / m**2 V20 TOT/SRF= -0.97182 -0.02387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56108 0.00000 0.00000 0.56108 0.00000 0.00000 0.00000 0.56108 0.00000 0.00000 0.56108 0.00000 0.00000 0.00000 -1.12216 0.00000 0.00000 -1.12216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.737 0.000 0.000 98.737 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.064 0.000 0.000 -133.064 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125601E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125601E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235122E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881170E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881170E-02 :DEN : DENSITY INTEGRALS = -6085.423368 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52176 -0.45948 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52176 -0.54930 v5,v5c,v5x -1.21422 -0.45948 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69823 -0.69712 v5,v5c,v5x 0.00112 0.69823 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989963 -5.0989616 -3.5004656 -3.5004656 -3.4943700 :EIG00006: -3.4943700 -3.4928777 -3.4915425 -2.6567572 -2.6567572 :EIG00011: -2.6565381 -2.6565381 -2.6542465 -2.6539532 -1.2933993 :EIG00016: -1.2932149 -1.2927209 -1.2924490 -1.2922046 -1.2922046 :EIG00021: -1.2918596 -1.2918596 -1.2912890 -1.2912326 -0.3411946 :EIG00026: -0.1913249 0.0510259 0.1602536 0.2193341 0.2193341 :EIG00031: 0.2361536 0.3183466 0.3265207 0.3265207 0.3343661 :EIG00036: 0.3932612 0.4070531 0.4070531 0.4353183 0.5387359 :EIG00041: 0.6562814 0.6796697 0.6796697 0.7231452 0.7355559 :EIG00046: 0.8017294 0.8206488 0.8206488 0.9997302 1.0036100 :EIG00051: 1.0963460 1.1740512 1.1740512 1.2266188 1.2309745 :EIG00056: 1.3162971 1.3192224 1.3192224 1.5213148 1.5213148 :EIG00061: 1.5233194 1.5233194 1.5713317 1.6141910 1.6514593 :EIG00066: 1.6514593 1.6726663 1.7210977 1.7273039 1.8539655 :EIG00071: 1.9640632 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181772 0.243780 2.00000000 :BAN00031: 31 0.222086 0.268479 2.00000000 :BAN00032: 32 0.235626 0.333880 2.00000000 :BAN00033: 33 0.265282 0.333880 2.00000000 :BAN00034: 34 0.273237 0.347747 2.00000000 :BAN00035: 35 0.287495 0.376216 2.00000000 :BAN00036: 36 0.298849 0.393265 1.93037998 :BAN00037: 37 0.338308 0.422771 1.89632370 :BAN00038: 38 0.338761 0.429521 1.86995944 :BAN00039: 39 0.368990 0.524171 0.19795640 :BAN00040: 40 0.369556 0.554645 0.10538048 :BAN00041: 41 0.439564 0.662243 0.00000000 :BAN00042: 42 0.439605 0.679700 0.00000000 :BAN00043: 43 0.601427 0.820729 0.00000000 :BAN00044: 44 0.605636 0.839666 0.00000000 :BAN00045: 45 0.631549 0.911740 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88741 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235916 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2515 0.0254 2.1569 4.3519 0.0000 1.3159 1.2590 1.2179 2.4587 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1651 -0.2504 6.0966 -3.4387 0.0147 -0.5110 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2789 0.1786 0.4122 0.2129 6.2368 0.3245 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.453804 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124098 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6180 -0.2171 0.0808 -0.2012 9.9194 -1.2920 0.0002 -2.0304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3844 0.1360 1.0522 0.2175 0.0579 0.3048 0.0091 0.3225 :VZZ002: EFG INSIDE SPHERE 2 = -2.170980 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878142 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1401 -4.7780 6.0406 -2.6363 0.0085 -0.2632 0.0015 -0.4366 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2367 0.1912 0.3360 0.2218 0.0987 0.2562 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.116281 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315550550 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3837911425 = 26.1917067954 sum_i Sigma_oo(i)*n(i)/2= 82.0311160703 *n/2= 82.0537521702 :EORB -0.686471669614 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397475905 Ry :2S 001: 2S -59.324083708 Ry :2PP001: 2P* -51.026083017 Ry :2P 001: 2P -50.108677819 Ry :3S 001: 3S -5.989852914 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.053 0.000 0.000 -83.053 :1S 002: 1S -804.518728309 Ry :2S 002: 2S -99.917552759 Ry :2PP002: 2P* -88.775860205 Ry :2P 002: 2P -86.433328158 Ry :3S 002: 3S -11.515456439 Ry :3PP002: 3P* -7.842988577 Ry :3P 002: 3P -7.528740779 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.549 0.000 0.000 44.549 :1S 003: 1S -91.802432239 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061913 0.000000 14883.185743 14889.247656 :RTO002: 2 27.391450 0.000000 31233.449538 31260.840989 :RTO003: 3 71.067360 0.000000 1081.933634 1153.000995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228958 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5288889 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338445 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232316 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784794 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011312 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003364 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003226 :DIS : CHARGE DISTANCE ( 0.0011312 for atom 1 spin 1) 0.0005967 :BIG check (qbig,qrms,qtot) 0.377D-03 0.499D-03 0.597D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42128 DISTAN 0.0002204 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004623 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 1.0131 Expected 0.0412 Next 0.0408 All 1.0083 :INFO : Bounds 0.530D-01 0.200D+00 0.245D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.419 RED 1.013 PRED 0.041 NEXT 0.041 :INFO : DMIXM and Projections 0.530D-01 0.408D-01 :DIRP : |BROYD|= 0.102D-03 |PRATT|= 0.220D-03 ANGLE= 31.8 DEGREES :DIRB : |BROYD|= 0.254D-03 |PRATT|= 0.123D-02 ANGLE= 43.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5288897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232315 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784809 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433421 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.684 0.000 0.000 15.684 partial forces :FOR003: 3.ATOM 88.515 0.000 0.000 -88.515 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.684 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.515 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.684000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.515000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.26959 *10**21 V / m**2 V20 TOT/SRF= 0.23347 0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13480 0.00000 0.00000 -0.13480 0.00000 0.00000 0.00000 -0.13480 0.00000 0.00000 -0.13480 0.00000 0.00000 0.00000 0.26959 0.00000 0.00000 0.26959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16457 *10**21 V / m**2 V20 TOT/SRF= -1.87457 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08228 0.00000 0.00000 1.08228 0.00000 0.00000 0.00000 1.08228 0.00000 0.00000 1.08228 0.00000 0.00000 0.00000 -2.16457 0.00000 0.00000 -2.16457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12222 *10**21 V / m**2 V20 TOT/SRF= -0.97187 -0.02388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56111 0.00000 0.00000 0.56111 0.00000 0.00000 0.00000 0.56111 0.00000 0.00000 0.56111 0.00000 0.00000 0.00000 -1.12222 0.00000 0.00000 -1.12222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.715 0.000 0.000 98.715 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.062 0.000 0.000 -133.062 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234940E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234940E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881241E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881241E-02 :DEN : DENSITY INTEGRALS = -6085.423474 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52176 -0.45947 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52176 -0.54929 v5,v5c,v5x -1.21422 -0.45947 -0.75475 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69824 -0.69712 v5,v5c,v5x 0.00112 0.69824 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989951 -5.0989604 -3.5004610 -3.5004610 -3.4943654 :EIG00006: -3.4943654 -3.4928784 -3.4915432 -2.6567560 -2.6567560 :EIG00011: -2.6565369 -2.6565369 -2.6542451 -2.6539518 -1.2934003 :EIG00016: -1.2932159 -1.2927219 -1.2924500 -1.2922053 -1.2922053 :EIG00021: -1.2918603 -1.2918603 -1.2912896 -1.2912332 -0.3411939 :EIG00026: -0.1913248 0.0510273 0.1602575 0.2193354 0.2193354 :EIG00031: 0.2361588 0.3183468 0.3265218 0.3265218 0.3343662 :EIG00036: 0.3932663 0.4070541 0.4070541 0.4353240 0.5387361 :EIG00041: 0.6562817 0.6796697 0.6796697 0.7231450 0.7355578 :EIG00046: 0.8017282 0.8206500 0.8206500 0.9997305 1.0036110 :EIG00051: 1.0963469 1.1740520 1.1740520 1.2266186 1.2309749 :EIG00056: 1.3162969 1.3192227 1.3192227 1.5213152 1.5213152 :EIG00061: 1.5233204 1.5233204 1.5713321 1.6141920 1.6514599 :EIG00066: 1.6514599 1.6726661 1.7210996 1.7273038 1.8539661 :EIG00071: 1.9640636 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181774 0.243782 2.00000000 :BAN00031: 31 0.222087 0.268482 2.00000000 :BAN00032: 32 0.235628 0.333881 2.00000000 :BAN00033: 33 0.265284 0.333881 2.00000000 :BAN00034: 34 0.273239 0.347748 2.00000000 :BAN00035: 35 0.287498 0.376217 2.00000000 :BAN00036: 36 0.298850 0.393271 1.93037953 :BAN00037: 37 0.338311 0.422772 1.89631609 :BAN00038: 38 0.338764 0.429522 1.86994632 :BAN00039: 39 0.368991 0.524172 0.19797354 :BAN00040: 40 0.369557 0.554646 0.10538451 :BAN00041: 41 0.439566 0.662243 0.00000000 :BAN00042: 42 0.439607 0.679700 0.00000000 :BAN00043: 43 0.601428 0.820729 0.00000000 :BAN00044: 44 0.605636 0.839666 0.00000000 :BAN00045: 45 0.631551 0.911741 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88741 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235896 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2515 0.0254 2.1569 4.3519 0.0000 1.3159 1.2590 1.2179 2.4587 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1651 -0.2504 6.0966 -3.4387 0.0147 -0.5110 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2789 0.1786 0.4122 0.2129 6.2368 0.3245 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.452184 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124104 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6180 -0.2171 0.0808 -0.2012 9.9194 -1.2920 0.0002 -2.0305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3844 0.1360 1.0522 0.2175 0.0579 0.3048 0.0091 0.3225 :VZZ002: EFG INSIDE SPHERE 2 = -2.170862 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1401 -4.7780 6.0406 -2.6363 0.0085 -0.2632 0.0015 -0.4366 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2367 0.1912 0.3360 0.2218 0.0987 0.2562 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.116286 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315463676 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3837911425 = 26.1917067954 sum_i Sigma_oo(i)*n(i)/2= 82.0311160703 *n/2= 82.0537521702 :EORB -0.686471669614 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397472842 Ry :2S 001: 2S -59.324080102 Ry :2PP001: 2P* -51.026079423 Ry :2P 001: 2P -50.108674224 Ry :3S 001: 3S -5.989850064 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.050 0.000 0.000 -83.050 :1S 002: 1S -804.518731689 Ry :2S 002: 2S -99.917555389 Ry :2PP002: 2P* -88.775862977 Ry :2P 002: 2P -86.433330912 Ry :3S 002: 3S -11.515457343 Ry :3PP002: 3P* -7.842989470 Ry :3P 002: 3P -7.528741645 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.553 0.000 0.000 44.553 :1S 003: 1S -91.802428840 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061896 0.000000 14883.185697 14889.247594 :RTO002: 2 27.391477 0.000000 31233.449585 31260.841062 :RTO003: 3 71.067313 0.000000 1081.933624 1153.000937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352663 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781464 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5288897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232315 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784809 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003303 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003170 :DIS : CHARGE DISTANCE ( 0.0011173 for atom 1 spin 1) 0.0005882 :BIG check (qbig,qrms,qtot) 0.372D-03 0.493D-03 0.588D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42126 DISTAN 0.0002154 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004568 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.9827 Expected 0.0408 Next 0.0404 All 0.9876 :INFO : Bounds 0.537D-01 0.200D+00 0.248D+01 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 4.465 RED 0.983 PRED 0.041 NEXT 0.040 :INFO : DMIXM and Projections 0.537D-01 0.404D-01 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.220D-03 ANGLE= 140.5 DEGREES :DIRB : |BROYD|= 0.455D-03 |PRATT|= 0.123D-02 ANGLE= 141.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5288991 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784781 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433416 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.665 0.000 0.000 15.665 partial forces :FOR003: 3.ATOM 88.509 0.000 0.000 -88.509 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.665 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.509 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.665000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.509000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.26757 *10**21 V / m**2 V20 TOT/SRF= 0.23172 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13378 0.00000 0.00000 -0.13378 0.00000 0.00000 0.00000 -0.13378 0.00000 0.00000 -0.13378 0.00000 0.00000 0.00000 0.26757 0.00000 0.00000 0.26757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16429 *10**21 V / m**2 V20 TOT/SRF= -1.87433 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08215 0.00000 0.00000 1.08215 0.00000 0.00000 0.00000 1.08215 0.00000 0.00000 1.08215 0.00000 0.00000 0.00000 -2.16429 0.00000 0.00000 -2.16429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12220 *10**21 V / m**2 V20 TOT/SRF= -0.97185 -0.02387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 -1.12220 0.00000 0.00000 -1.12220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.739 0.000 0.000 98.739 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.068 0.000 0.000 -133.068 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125683E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125683E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235175E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235175E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881214E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881214E-02 :DEN : DENSITY INTEGRALS = -6085.423461 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52176 -0.45948 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52176 -0.54930 v5,v5c,v5x -1.21422 -0.45948 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69823 -0.69712 v5,v5c,v5x 0.00112 0.69823 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989934 -5.0989588 -3.5004673 -3.5004673 -3.4943717 :EIG00006: -3.4943717 -3.4928769 -3.4915418 -2.6567543 -2.6567543 :EIG00011: -2.6565352 -2.6565352 -2.6542436 -2.6539503 -1.2933986 :EIG00016: -1.2932142 -1.2927202 -1.2924483 -1.2922040 -1.2922040 :EIG00021: -1.2918590 -1.2918590 -1.2912884 -1.2912320 -0.3411944 :EIG00026: -0.1913247 0.0510261 0.1602528 0.2193342 0.2193342 :EIG00031: 0.2361519 0.3183467 0.3265207 0.3265207 0.3343662 :EIG00036: 0.3932596 0.4070532 0.4070532 0.4353163 0.5387364 :EIG00041: 0.6562820 0.6796699 0.6796699 0.7231456 0.7355558 :EIG00046: 0.8017299 0.8206493 0.8206493 0.9997308 1.0036110 :EIG00051: 1.0963464 1.1740520 1.1740520 1.2266196 1.2309750 :EIG00056: 1.3162978 1.3192229 1.3192229 1.5213155 1.5213155 :EIG00061: 1.5233199 1.5233199 1.5713324 1.6141916 1.6514601 :EIG00066: 1.6514601 1.6726670 1.7210975 1.7273046 1.8539662 :EIG00071: 1.9640633 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181772 0.243780 2.00000000 :BAN00031: 31 0.222086 0.268479 2.00000000 :BAN00032: 32 0.235626 0.333880 2.00000000 :BAN00033: 33 0.265282 0.333880 2.00000000 :BAN00034: 34 0.273237 0.347747 2.00000000 :BAN00035: 35 0.287494 0.376217 2.00000000 :BAN00036: 36 0.298850 0.393264 1.93038013 :BAN00037: 37 0.338307 0.422771 1.89632692 :BAN00038: 38 0.338760 0.429521 1.86996496 :BAN00039: 39 0.368989 0.524172 0.19794941 :BAN00040: 40 0.369556 0.554645 0.10537859 :BAN00041: 41 0.439563 0.662243 0.00000000 :BAN00042: 42 0.439604 0.679700 0.00000000 :BAN00043: 43 0.601428 0.820729 0.00000000 :BAN00044: 44 0.605637 0.839666 0.00000000 :BAN00045: 45 0.631549 0.911741 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88741 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2515 0.0254 2.1569 4.3519 0.0000 1.3159 1.2590 1.2179 2.4587 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1651 -0.2504 6.0966 -3.4387 0.0147 -0.5110 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2789 0.1786 0.4122 0.2129 6.2368 0.3245 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.454560 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124097 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6180 -0.2171 0.0808 -0.2012 9.9194 -1.2920 0.0002 -2.0304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3844 0.1360 1.0522 0.2175 0.0579 0.3048 0.0091 0.3225 :VZZ002: EFG INSIDE SPHERE 2 = -2.171024 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878139 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1401 -4.7780 6.0406 -2.6363 0.0085 -0.2632 0.0015 -0.4366 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2367 0.1912 0.3360 0.2218 0.0987 0.2562 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.116278 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315508730 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3837911425 = 26.1917067954 sum_i Sigma_oo(i)*n(i)/2= 82.0311160703 *n/2= 82.0537521702 :EORB -0.686471669614 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397479461 Ry :2S 001: 2S -59.324085558 Ry :2PP001: 2P* -51.026085079 Ry :2P 001: 2P -50.108679862 Ry :3S 001: 3S -5.989853797 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.054 0.000 0.000 -83.054 :1S 002: 1S -804.518724631 Ry :2S 002: 2S -99.917549939 Ry :2PP002: 2P* -88.775857219 Ry :2P 002: 2P -86.433325193 Ry :3S 002: 3S -11.515455709 Ry :3PP002: 3P* -7.842987860 Ry :3P 002: 3P -7.528740093 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.552 0.000 0.000 44.552 :1S 003: 1S -91.802425606 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061914 0.000000 14883.185581 14889.247495 :RTO002: 2 27.391454 0.000000 31233.449462 31260.840916 :RTO003: 3 71.067236 0.000000 1081.933609 1153.000844 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352942 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228950 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5288991 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784781 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003360 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003205 :DIS : CHARGE DISTANCE ( 0.0011379 for atom 1 spin 1) 0.0005981 :BIG check (qbig,qrms,qtot) 0.379D-03 0.502D-03 0.598D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42127 DISTAN 0.0002214 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004669 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 1.0250 Expected 0.0404 Next 0.2560 All 1.0223 :INFO : Bounds 0.525D-01 0.200D+00 0.391D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 5.005 RED 1.025 PRED 0.040 NEXT 0.256 :INFO : DMIXM and Projections 0.525D-01 0.256D+00 :DIRP : |BROYD|= 0.669D-02 |PRATT|= 0.248D-03 ANGLE= 34.2 DEGREES :DIRB : |BROYD|= 0.187D-01 |PRATT|= 0.123D-02 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285257 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338583 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232537 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786252 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433422 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.685 0.000 0.000 15.685 partial forces :FOR003: 3.ATOM 88.516 0.000 0.000 -88.516 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.685 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.516 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.685000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.516000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42256E+00 :EFG001: EFG = 0.37072 *10**21 V / m**2 V20 TOT/SRF= 0.32105 0.02302 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18536 0.00000 0.00000 -0.18536 0.00000 0.00000 0.00000 -0.18536 0.00000 0.00000 -0.18536 0.00000 0.00000 0.00000 0.37072 0.00000 0.00000 0.37072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.16735 *10**21 V / m**2 V20 TOT/SRF= -1.87698 -0.01092 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08368 0.00000 0.00000 1.08368 0.00000 0.00000 0.00000 1.08368 0.00000 0.00000 1.08368 0.00000 0.00000 0.00000 -2.16735 0.00000 0.00000 -2.16735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12407 *10**21 V / m**2 V20 TOT/SRF= -0.97347 -0.02393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56203 0.00000 0.00000 0.56203 0.00000 0.00000 0.00000 0.56203 0.00000 0.00000 0.56203 0.00000 0.00000 0.00000 -1.12407 0.00000 0.00000 -1.12407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.802 0.000 0.000 97.802 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.835 0.000 0.000 -132.835 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120426E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226401E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226401E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882984E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882984E-02 :DEN : DENSITY INTEGRALS = -6085.428006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52166 -0.45895 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02761 0.52166 -0.54927 v5,v5c,v5x -1.21393 -0.45895 -0.75498 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00118 0.69826 -0.69708 v5,v5c,v5x 0.00118 0.69826 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990168 -5.0989820 -3.5001667 -3.5001667 -3.4940705 :EIG00006: -3.4940705 -3.4929197 -3.4915847 -2.6567811 -2.6567811 :EIG00011: -2.6565620 -2.6565620 -2.6542651 -2.6539717 -1.2934502 :EIG00016: -1.2932658 -1.2927717 -1.2924999 -1.2922417 -1.2922417 :EIG00021: -1.2918968 -1.2918968 -1.2913192 -1.2912627 -0.3411674 :EIG00026: -0.1913265 0.0510854 0.1604779 0.2194039 0.2194039 :EIG00031: 0.2364816 0.3183638 0.3265855 0.3265855 0.3343796 :EIG00036: 0.3935808 0.4071049 0.4071049 0.4356819 0.5387230 :EIG00041: 0.6562750 0.6796638 0.6796638 0.7231244 0.7356580 :EIG00046: 0.8016566 0.8206903 0.8206903 0.9997275 1.0036237 :EIG00051: 1.0963787 1.1740663 1.1740663 1.2265800 1.2309723 :EIG00056: 1.3162633 1.3192198 1.3192198 1.5213128 1.5213128 :EIG00061: 1.5233448 1.5233448 1.5713230 1.6142174 1.6514591 :EIG00066: 1.6514591 1.6726318 1.7212004 1.7272744 1.8539665 :EIG00071: 1.9640823 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181897 0.243885 2.00000000 :BAN00031: 31 0.222127 0.268626 2.00000000 :BAN00032: 32 0.235697 0.333957 2.00000000 :BAN00033: 33 0.265390 0.333957 2.00000000 :BAN00034: 34 0.273354 0.347821 2.00000000 :BAN00035: 35 0.287651 0.376256 2.00000000 :BAN00036: 36 0.298891 0.393585 1.93038467 :BAN00037: 37 0.338490 0.422828 1.89581393 :BAN00038: 38 0.338982 0.429583 1.86908677 :BAN00039: 39 0.369082 0.524205 0.19905201 :BAN00040: 40 0.369648 0.554698 0.10566263 :BAN00041: 41 0.439686 0.662239 0.00000000 :BAN00042: 42 0.439725 0.679695 0.00000000 :BAN00043: 43 0.601438 0.820711 0.00000000 :BAN00044: 44 0.605618 0.839674 0.00000000 :BAN00045: 45 0.631637 0.911784 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88760 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234540 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2502 0.0254 2.1570 4.3518 0.0000 1.3164 1.2573 1.2171 2.4594 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1650 -0.2504 6.0965 -3.4385 0.0147 -0.5111 0.0044 -0.6611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2790 0.1787 0.4123 0.2130 6.2355 0.3246 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.348707 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6180 -0.2171 0.0808 -0.2012 9.9194 -1.2920 0.0002 -2.0307 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3844 0.1361 1.0525 0.2176 0.0579 0.3050 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.164536 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878496 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1401 -4.7779 6.0406 -2.6363 0.0085 -0.2632 0.0015 -0.4365 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2368 0.1913 0.3361 0.2219 0.0988 0.2563 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.116624 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.311695768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3837911425 = 26.1917067954 sum_i Sigma_oo(i)*n(i)/2= 82.0311160703 *n/2= 82.0537521702 :EORB -0.686471669614 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397250734 Ry :2S 001: 2S -59.323851352 Ry :2PP001: 2P* -51.025848771 Ry :2P 001: 2P -50.108443751 Ry :3S 001: 3S -5.989666455 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.099 0.000 0.000 -83.099 :1S 002: 1S -804.518935782 Ry :2S 002: 2S -99.917708638 Ry :2PP002: 2P* -88.776025769 Ry :2P 002: 2P -86.433492516 Ry :3S 002: 3S -11.515501754 Ry :3PP002: 3P* -7.843033506 Ry :3P 002: 3P -7.528784169 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.653 0.000 0.000 44.653 :1S 003: 1S -91.802465720 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061012 0.000000 14883.189954 14889.250965 :RTO002: 2 27.392769 0.000000 31233.453099 31260.845868 :RTO003: 3 71.049853 0.000000 1081.934070 1152.983923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5249719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232430 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285257 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338583 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232537 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786252 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002234 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002019 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005567 :DIS : CHARGE DISTANCE ( 0.0005567 for atom 3 spin 1) 0.0003273 :BIG check (qbig,qrms,qtot) 0.186D-03 0.258D-03 0.327D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42086 DISTAN 0.0002033 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0001457 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.6856 Expected 0.2560 Next 0.9485 All 0.3495 :INFO : Bounds 0.105D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.515 RED 0.686 PRED 0.256 NEXT 0.948 :INFO : DMIXM and Projections 0.105D+00 0.948D+00 :DIRP : |BROYD|= 0.752D-03 |PRATT|= 0.411D-03 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.142D-02 |PRATT|= 0.859D-03 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285741 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338736 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786086 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433091 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.703 0.000 0.000 14.703 partial forces :FOR003: 3.ATOM 88.182 0.000 0.000 -88.182 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.703 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.182 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.703000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.182000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.36845 *10**21 V / m**2 V20 TOT/SRF= 0.31909 0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.18423 0.00000 0.00000 -0.18423 0.00000 0.00000 0.00000 -0.18423 0.00000 0.00000 -0.18423 0.00000 0.00000 0.00000 0.36845 0.00000 0.00000 0.36845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.16515 *10**21 V / m**2 V20 TOT/SRF= -1.87507 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08257 0.00000 0.00000 1.08257 0.00000 0.00000 0.00000 1.08257 0.00000 0.00000 1.08257 0.00000 0.00000 0.00000 -2.16515 0.00000 0.00000 -2.16515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12379 *10**21 V / m**2 V20 TOT/SRF= -0.97323 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56190 0.00000 0.00000 0.56190 0.00000 0.00000 0.00000 0.56190 0.00000 0.00000 0.56190 0.00000 0.00000 0.00000 -1.12379 0.00000 0.00000 -1.12379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.666 0.000 0.000 98.666 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.044 0.000 0.000 -133.044 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121402E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121402E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226408E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882653E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882653E-02 :DEN : DENSITY INTEGRALS = -6085.426484 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45896 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02762 0.52165 -0.54927 v5,v5c,v5x -1.21392 -0.45896 -0.75496 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00118 0.69827 -0.69709 v5,v5c,v5x 0.00118 0.69827 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990525 -5.0990177 -3.5001650 -3.5001650 -3.4940688 :EIG00006: -3.4940688 -3.4929159 -3.4915808 -2.6568187 -2.6568187 :EIG00011: -2.6565995 -2.6565995 -2.6543040 -2.6540107 -1.2934550 :EIG00016: -1.2932707 -1.2927764 -1.2925045 -1.2922504 -1.2922504 :EIG00021: -1.2919054 -1.2919054 -1.2913295 -1.2912731 -0.3411688 :EIG00026: -0.1913282 0.0510772 0.1604770 0.2194082 0.2194082 :EIG00031: 0.2364824 0.3183660 0.3265882 0.3265882 0.3343858 :EIG00036: 0.3935822 0.4071070 0.4071070 0.4356822 0.5387118 :EIG00041: 0.6562737 0.6796642 0.6796642 0.7231254 0.7356591 :EIG00046: 0.8016650 0.8206840 0.8206840 0.9997263 1.0036212 :EIG00051: 1.0963764 1.1740689 1.1740689 1.2265799 1.2309628 :EIG00056: 1.3162676 1.3192191 1.3192191 1.5213156 1.5213156 :EIG00061: 1.5233357 1.5233357 1.5713190 1.6142205 1.6514587 :EIG00066: 1.6514587 1.6726342 1.7211984 1.7272789 1.8539597 :EIG00071: 1.9640825 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181898 0.243885 2.00000000 :BAN00031: 31 0.222130 0.268628 2.00000000 :BAN00032: 32 0.235700 0.333961 2.00000000 :BAN00033: 33 0.265389 0.333961 2.00000000 :BAN00034: 34 0.273356 0.347826 2.00000000 :BAN00035: 35 0.287653 0.376258 2.00000000 :BAN00036: 36 0.298884 0.393586 1.93038753 :BAN00037: 37 0.338492 0.422830 1.89581612 :BAN00038: 38 0.338983 0.429585 1.86909050 :BAN00039: 39 0.369086 0.524203 0.19904673 :BAN00040: 40 0.369652 0.554689 0.10567265 :BAN00041: 41 0.439686 0.662238 0.00000000 :BAN00042: 42 0.439725 0.679695 0.00000000 :BAN00043: 43 0.601439 0.820708 0.00000000 :BAN00044: 44 0.605620 0.839674 0.00000000 :BAN00045: 45 0.631633 0.911780 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88760 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234525 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2504 0.0254 2.1570 4.3516 0.0000 1.3179 1.2563 1.2136 2.4626 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1636 -0.2508 6.0959 -3.4389 0.0149 -0.5062 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1793 0.4127 0.2130 6.2355 0.3247 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.150912 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9773 0.0093 0.3880 0.7454 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6263 -0.2165 0.0783 -0.2019 9.9194 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3762 0.1369 1.0551 0.2172 0.0579 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.156367 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878444 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7826 6.0407 -2.6363 0.0086 -0.2623 0.0015 -0.4352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1903 0.3360 0.2215 0.0987 0.2561 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.117892 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312473321 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3830370201 = 26.1913484456 sum_i Sigma_oo(i)*n(i)/2= 82.0286733629 *n/2= 81.9997864256 :EORB -0.678649704732 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397298478 Ry :2S 001: 2S -59.323876606 Ry :2PP001: 2P* -51.025877398 Ry :2P 001: 2P -50.108472076 Ry :3S 001: 3S -5.989664220 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.555 0.000 0.000 -83.555 :1S 002: 1S -804.518914514 Ry :2S 002: 2S -99.917697451 Ry :2PP002: 2P* -88.776012750 Ry :2P 002: 2P -86.433479726 Ry :3S 002: 3S -11.515509173 Ry :3PP002: 3P* -7.843040892 Ry :3P 002: 3P -7.528791774 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.679 0.000 0.000 44.679 :1S 003: 1S -91.802553713 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061491 0.000000 14883.189605 14889.251097 :RTO002: 2 27.393533 0.000000 31233.452501 31260.846034 :RTO003: 3 71.051384 0.000000 1081.934167 1152.985551 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5246947 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338951 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234482 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285741 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338736 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786086 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002634 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004225 :DIS : CHARGE DISTANCE ( 0.0004225 for atom 3 spin 1) 0.0003492 :BIG check (qbig,qrms,qtot) 0.141D-03 0.251D-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 5.42091 DISTAN 0.0002426 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0002131 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 1.3348 Expected 0.9485 Next 0.5852 All 1.4109 :INFO : Bounds 0.744D-01 0.200D+00 0.171D+00 0.744D-01 :DIRM : MEMORY 8/8 RESCALE 4.238 RED 1.335 PRED 0.948 NEXT 0.585 :INFO : DMIXM and Projections 0.744D-01 0.585D+00 :DIRP : |BROYD|= 0.738D-03 |PRATT|= 0.326D-03 ANGLE= 35.7 DEGREES :DIRB : |BROYD|= 0.234D-02 |PRATT|= 0.847D-03 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5286029 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338791 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232397 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425336 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.111 0.000 0.000 15.111 partial forces :FOR003: 3.ATOM 88.365 0.000 0.000 -88.365 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.111 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.365 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.111000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.365000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42254E+00 :EFG001: EFG = 0.34953 *10**21 V / m**2 V20 TOT/SRF= 0.30270 0.02286 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17476 0.00000 0.00000 -0.17476 0.00000 0.00000 0.00000 -0.17476 0.00000 0.00000 -0.17476 0.00000 0.00000 0.00000 0.34953 0.00000 0.00000 0.34953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.16595 *10**21 V / m**2 V20 TOT/SRF= -1.87577 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08298 0.00000 0.00000 1.08298 0.00000 0.00000 0.00000 1.08298 0.00000 0.00000 1.08298 0.00000 0.00000 0.00000 -2.16595 0.00000 0.00000 -2.16595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12352 *10**21 V / m**2 V20 TOT/SRF= -0.97300 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56176 0.00000 0.00000 0.56176 0.00000 0.00000 0.00000 0.56176 0.00000 0.00000 0.56176 0.00000 0.00000 0.00000 -1.12352 0.00000 0.00000 -1.12352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.761 0.000 0.000 98.761 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.095 0.000 0.000 -133.095 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122019E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227335E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227335E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882544E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882544E-02 :DEN : DENSITY INTEGRALS = -6085.427607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02762 0.52165 -0.54927 v5,v5c,v5x -1.21396 -0.45903 -0.75493 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00117 0.69826 -0.69709 v5,v5c,v5x 0.00117 0.69826 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990518 -5.0990170 -3.5001889 -3.5001889 -3.4940926 :EIG00006: -3.4940926 -3.4928778 -3.4915428 -2.6568179 -2.6568179 :EIG00011: -2.6565988 -2.6565988 -2.6543035 -2.6540102 -1.2934411 :EIG00016: -1.2932568 -1.2927626 -1.2924907 -1.2922376 -1.2922376 :EIG00021: -1.2918927 -1.2918927 -1.2913173 -1.2912609 -0.3411693 :EIG00026: -0.1913244 0.0510722 0.1604542 0.2194139 0.2194139 :EIG00031: 0.2364489 0.3183825 0.3265937 0.3265937 0.3344054 :EIG00036: 0.3935516 0.4071096 0.4071096 0.4356463 0.5387153 :EIG00041: 0.6562768 0.6796731 0.6796731 0.7231338 0.7356513 :EIG00046: 0.8016779 0.8206783 0.8206783 0.9997307 1.0036202 :EIG00051: 1.0963752 1.1740687 1.1740687 1.2265847 1.2309646 :EIG00056: 1.3162728 1.3192218 1.3192218 1.5213167 1.5213167 :EIG00061: 1.5233327 1.5233327 1.5713223 1.6142212 1.6514614 :EIG00066: 1.6514614 1.6726422 1.7211889 1.7272864 1.8539604 :EIG00071: 1.9640819 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181886 0.243882 2.00000000 :BAN00031: 31 0.222135 0.268623 2.00000000 :BAN00032: 32 0.235699 0.333967 2.00000000 :BAN00033: 33 0.265385 0.333967 2.00000000 :BAN00034: 34 0.273353 0.347837 2.00000000 :BAN00035: 35 0.287648 0.376266 2.00000000 :BAN00036: 36 0.298887 0.393556 1.93038085 :BAN00037: 37 0.338485 0.422831 1.89588339 :BAN00038: 38 0.338969 0.429585 1.86921240 :BAN00039: 39 0.369096 0.524208 0.19887794 :BAN00040: 40 0.369661 0.554686 0.10564541 :BAN00041: 41 0.439685 0.662240 0.00000000 :BAN00042: 42 0.439725 0.679704 0.00000000 :BAN00043: 43 0.601445 0.820713 0.00000000 :BAN00044: 44 0.605629 0.839675 0.00000000 :BAN00045: 45 0.631624 0.911779 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88759 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234577 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2504 0.0254 2.1570 4.3516 0.0000 1.3177 1.2566 1.2137 2.4624 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1636 -0.2508 6.0959 -3.4389 0.0149 -0.5062 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1793 0.4127 0.2130 6.2355 0.3247 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.170298 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124628 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9773 0.0093 0.3880 0.7454 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6263 -0.2165 0.0783 -0.2019 9.9194 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3762 0.1369 1.0551 0.2172 0.0579 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.157044 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878427 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7826 6.0407 -2.6363 0.0086 -0.2623 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1903 0.3360 0.2215 0.0987 0.2561 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.117910 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312322648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3830370201 = 26.1913484456 sum_i Sigma_oo(i)*n(i)/2= 82.0286733629 *n/2= 81.9997864256 :EORB -0.678649704732 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397288343 Ry :2S 001: 2S -59.323872174 Ry :2PP001: 2P* -51.025872432 Ry :2P 001: 2P -50.108467160 Ry :3S 001: 3S -5.989666761 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.520 0.000 0.000 -83.520 :1S 002: 1S -804.518879900 Ry :2S 002: 2S -99.917669353 Ry :2PP002: 2P* -88.775983443 Ry :2P 002: 2P -86.433450569 Ry :3S 002: 3S -11.515495210 Ry :3PP002: 3P* -7.843027023 Ry :3P 002: 3P -7.528778120 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.668 0.000 0.000 44.668 :1S 003: 1S -91.802545734 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061615 0.000000 14883.188680 14889.250295 :RTO002: 2 27.393352 0.000000 31233.452022 31260.845374 :RTO003: 3 71.051328 0.000000 1081.934076 1152.985404 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5246697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339472 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234261 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784266 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5286029 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338791 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232397 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003348 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002223 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003948 :DIS : CHARGE DISTANCE ( 0.0003948 for atom 3 spin 1) 0.0003173 :BIG check (qbig,qrms,qtot) 0.132D-03 0.230D-03 0.317D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42098 DISTAN 0.0002074 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0001749 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 0.8381 Expected 0.5852 Next 0.6902 All 0.8256 :INFO : Bounds 0.901D-01 0.200D+00 0.145D+00 0.901D-01 :DIRM : MEMORY 8/8 RESCALE 3.992 RED 0.838 PRED 0.585 NEXT 0.690 :INFO : DMIXM and Projections 0.901D-01 0.690D+00 :DIRP : |BROYD|= 0.702D-03 |PRATT|= 0.318D-03 ANGLE= 34.4 DEGREES :DIRB : |BROYD|= 0.202D-02 |PRATT|= 0.840D-03 ANGLE= 51.0 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5286199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338889 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232584 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.241 0.000 0.000 15.241 partial forces :FOR003: 3.ATOM 88.427 0.000 0.000 -88.427 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.241 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.427 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.241000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.427000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42252E+00 :EFG001: EFG = 0.32789 *10**21 V / m**2 V20 TOT/SRF= 0.28396 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16395 0.00000 0.00000 -0.16395 0.00000 0.00000 0.00000 -0.16395 0.00000 0.00000 -0.16395 0.00000 0.00000 0.00000 0.32789 0.00000 0.00000 0.32789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.16747 *10**21 V / m**2 V20 TOT/SRF= -1.87709 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08374 0.00000 0.00000 1.08374 0.00000 0.00000 0.00000 1.08374 0.00000 0.00000 1.08374 0.00000 0.00000 0.00000 -2.16747 0.00000 0.00000 -2.16747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12318 *10**21 V / m**2 V20 TOT/SRF= -0.97270 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56159 0.00000 0.00000 0.56159 0.00000 0.00000 0.00000 0.56159 0.00000 0.00000 0.56159 0.00000 0.00000 0.00000 -1.12318 0.00000 0.00000 -1.12318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.979 0.000 0.000 98.979 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.194 0.000 0.000 -133.194 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122640E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122640E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227811E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227811E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882519E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882519E-02 :DEN : DENSITY INTEGRALS = -6085.429201 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45910 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02762 0.52165 -0.54927 v5,v5c,v5x -1.21399 -0.45910 -0.75489 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00116 0.69825 -0.69709 v5,v5c,v5x 0.00116 0.69825 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990641 -5.0990294 -3.5002041 -3.5002041 -3.4941078 :EIG00006: -3.4941078 -3.4928254 -3.4914902 -2.6568308 -2.6568308 :EIG00011: -2.6566117 -2.6566117 -2.6543166 -2.6540233 -1.2934229 :EIG00016: -1.2932385 -1.2927445 -1.2924726 -1.2922204 -1.2922204 :EIG00021: -1.2918754 -1.2918754 -1.2913006 -1.2912442 -0.3411673 :EIG00026: -0.1913177 0.0510680 0.1604356 0.2194274 0.2194274 :EIG00031: 0.2364222 0.3184080 0.3266065 0.3266065 0.3344357 :EIG00036: 0.3935277 0.4071172 0.4071172 0.4356182 0.5387184 :EIG00041: 0.6562812 0.6796862 0.6796862 0.7231447 0.7356469 :EIG00046: 0.8016936 0.8206718 0.8206718 0.9997367 1.0036183 :EIG00051: 1.0963751 1.1740697 1.1740697 1.2265889 1.2309665 :EIG00056: 1.3162790 1.3192258 1.3192258 1.5213181 1.5213181 :EIG00061: 1.5233287 1.5233287 1.5713260 1.6142244 1.6514649 :EIG00066: 1.6514649 1.6726518 1.7211818 1.7272958 1.8539600 :EIG00071: 1.9640823 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181877 0.243886 2.00000000 :BAN00031: 31 0.222145 0.268627 2.00000000 :BAN00032: 32 0.235702 0.333982 2.00000000 :BAN00033: 33 0.265385 0.333982 2.00000000 :BAN00034: 34 0.273357 0.347859 2.00000000 :BAN00035: 35 0.287653 0.376281 2.00000000 :BAN00036: 36 0.298893 0.393532 1.93037749 :BAN00037: 37 0.338487 0.422836 1.89595114 :BAN00038: 38 0.338964 0.429589 1.86933645 :BAN00039: 39 0.369116 0.524216 0.19870807 :BAN00040: 40 0.369681 0.554685 0.10562685 :BAN00041: 41 0.439692 0.662244 0.00000000 :BAN00042: 42 0.439732 0.679717 0.00000000 :BAN00043: 43 0.601453 0.820718 0.00000000 :BAN00044: 44 0.605642 0.839676 0.00000000 :BAN00045: 45 0.631617 0.911780 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88758 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234562 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5086 6.2504 0.0254 2.1570 4.3516 0.0000 1.3176 1.2569 1.2138 2.4621 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1637 -0.2507 6.0959 -3.4389 0.0149 -0.5062 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1793 0.4127 0.2130 6.2355 0.3247 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.191652 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124616 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9773 0.0093 0.3880 0.7454 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6262 -0.2165 0.0783 -0.2019 9.9194 -1.2920 0.0002 -2.0338 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3762 0.1369 1.0551 0.2172 0.0579 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.157707 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878427 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7826 6.0407 -2.6363 0.0086 -0.2623 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1903 0.3360 0.2215 0.0987 0.2561 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.117961 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312016283 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3830370201 = 26.1913484456 sum_i Sigma_oo(i)*n(i)/2= 82.0286733629 *n/2= 81.9997864256 :EORB -0.678649704732 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397265780 Ry :2S 001: 2S -59.323855494 Ry :2PP001: 2P* -51.025855220 Ry :2P 001: 2P -50.108449999 Ry :3S 001: 3S -5.989658432 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.545 0.000 0.000 -83.545 :1S 002: 1S -804.518841270 Ry :2S 002: 2S -99.917637631 Ry :2PP002: 2P* -88.775950488 Ry :2P 002: 2P -86.433417769 Ry :3S 002: 3S -11.515476778 Ry :3PP002: 3P* -7.843008674 Ry :3P 002: 3P -7.528759966 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.663 0.000 0.000 44.663 :1S 003: 1S -91.802563920 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061729 0.000000 14883.187604 14889.249333 :RTO002: 2 27.393141 0.000000 31233.451550 31260.844692 :RTO003: 3 71.051859 0.000000 1081.934010 1152.985870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339320 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234134 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784272 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5286199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338889 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232584 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001835 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003187 :DIS : CHARGE DISTANCE ( 0.0003187 for atom 3 spin 1) 0.0002600 :BIG check (qbig,qrms,qtot) 0.106D-03 0.188D-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 5.42108 DISTAN 0.0001694 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0001355 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 0.7958 Expected 0.6902 Next 0.4498 All 0.7801 :INFO : Bounds 0.116D+00 0.200D+00 0.222D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 3.771 RED 0.796 PRED 0.690 NEXT 0.450 :INFO : DMIXM and Projections 0.116D+00 0.450D+00 :DIRP : |BROYD|= 0.480D-03 |PRATT|= 0.315D-03 ANGLE= 19.7 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.833D-03 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285856 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338963 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232996 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785113 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425344 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.434 0.000 0.000 15.434 partial forces :FOR003: 3.ATOM 88.531 0.000 0.000 -88.531 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.434 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.531 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.434000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.531000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42251E+00 :EFG001: EFG = 0.31574 *10**21 V / m**2 V20 TOT/SRF= 0.27344 0.02265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15787 0.00000 0.00000 -0.15787 0.00000 0.00000 0.00000 -0.15787 0.00000 0.00000 -0.15787 0.00000 0.00000 0.00000 0.31574 0.00000 0.00000 0.31574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16860 *10**21 V / m**2 V20 TOT/SRF= -1.87806 -0.01074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08430 0.00000 0.00000 1.08430 0.00000 0.00000 0.00000 1.08430 0.00000 0.00000 1.08430 0.00000 0.00000 0.00000 -2.16860 0.00000 0.00000 -2.16860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12279 *10**21 V / m**2 V20 TOT/SRF= -0.97236 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56139 0.00000 0.00000 0.56139 0.00000 0.00000 0.00000 0.56139 0.00000 0.00000 0.56139 0.00000 0.00000 0.00000 -1.12279 0.00000 0.00000 -1.12279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.450 0.000 0.000 99.450 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.355 0.000 0.000 -133.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122819E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122819E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226561E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226561E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882685E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882685E-02 :DEN : DENSITY INTEGRALS = -6085.429900 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52164 -0.45912 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02763 0.52164 -0.54927 v5,v5c,v5x -1.21399 -0.45912 -0.75487 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00115 0.69824 -0.69708 v5,v5c,v5x 0.00115 0.69824 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991034 -5.0990687 -3.5002166 -3.5002166 -3.4941203 :EIG00006: -3.4941203 -3.4928086 -3.4914735 -2.6568715 -2.6568715 :EIG00011: -2.6566524 -2.6566524 -2.6543577 -2.6540644 -1.2933901 :EIG00016: -1.2932058 -1.2927119 -1.2924400 -1.2921888 -1.2921888 :EIG00021: -1.2918439 -1.2918439 -1.2912694 -1.2912130 -0.3411617 :EIG00026: -0.1913072 0.0510628 0.1604229 0.2194331 0.2194331 :EIG00031: 0.2364089 0.3184173 0.3266122 0.3266122 0.3344493 :EIG00036: 0.3935101 0.4071202 0.4071202 0.4356029 0.5387187 :EIG00041: 0.6562858 0.6796946 0.6796946 0.7231494 0.7356440 :EIG00046: 0.8017072 0.8206653 0.8206653 0.9997377 1.0036102 :EIG00051: 1.0963726 1.1740694 1.1740694 1.2265905 1.2309673 :EIG00056: 1.3162857 1.3192301 1.3192301 1.5213170 1.5213170 :EIG00061: 1.5233230 1.5233230 1.5713274 1.6142262 1.6514636 :EIG00066: 1.6514636 1.6726575 1.7211777 1.7273011 1.8539535 :EIG00071: 1.9640828 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181872 0.243886 2.00000000 :BAN00031: 31 0.222151 0.268627 2.00000000 :BAN00032: 32 0.235701 0.333988 2.00000000 :BAN00033: 33 0.265384 0.333988 2.00000000 :BAN00034: 34 0.273358 0.347866 2.00000000 :BAN00035: 35 0.287653 0.376287 2.00000000 :BAN00036: 36 0.298892 0.393514 1.93037478 :BAN00037: 37 0.338484 0.422840 1.89598735 :BAN00038: 38 0.338956 0.429593 1.86939986 :BAN00039: 39 0.369120 0.524220 0.19862345 :BAN00040: 40 0.369685 0.554683 0.10561457 :BAN00041: 41 0.439692 0.662249 0.00000000 :BAN00042: 42 0.439732 0.679725 0.00000000 :BAN00043: 43 0.601454 0.820721 0.00000000 :BAN00044: 44 0.605643 0.839677 0.00000000 :BAN00045: 45 0.631610 0.911781 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88758 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234602 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5086 6.2504 0.0254 2.1569 4.3516 0.0000 1.3176 1.2570 1.2139 2.4620 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1637 -0.2507 6.0959 -3.4389 0.0149 -0.5061 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1793 0.4127 0.2130 6.2355 0.3247 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.201045 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9773 0.0093 0.3880 0.7454 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6262 -0.2165 0.0783 -0.2019 9.9194 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3762 0.1369 1.0551 0.2172 0.0579 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.158191 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878436 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0407 -2.6364 0.0086 -0.2623 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1903 0.3360 0.2215 0.0987 0.2561 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.117993 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312034969 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3830370201 = 26.1913484456 sum_i Sigma_oo(i)*n(i)/2= 82.0286733629 *n/2= 81.9997864256 :EORB -0.678649704732 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397299647 Ry :2S 001: 2S -59.323880642 Ry :2PP001: 2P* -51.025882094 Ry :2P 001: 2P -50.108476715 Ry :3S 001: 3S -5.989661329 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.765 0.000 0.000 -83.765 :1S 002: 1S -804.518781624 Ry :2S 002: 2S -99.917587380 Ry :2PP002: 2P* -88.775898655 Ry :2P 002: 2P -86.433366134 Ry :3S 002: 3S -11.515443012 Ry :3PP002: 3P* -7.842975087 Ry :3P 002: 3P -7.528726644 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.685 0.000 0.000 44.685 :1S 003: 1S -91.802644256 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061770 0.000000 14883.187567 14889.249337 :RTO002: 2 27.392691 0.000000 31233.450988 31260.843678 :RTO003: 3 71.053566 0.000000 1081.934119 1152.987684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247202 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339726 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233665 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784357 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285856 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338963 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232996 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001106 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001870 :DIS : CHARGE DISTANCE ( 0.0002391 for atom 1 spin 1) 0.0001789 :BIG check (qbig,qrms,qtot) 0.797D-04 0.132D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42125 DISTAN 0.0001354 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0001054 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 0.7890 Expected 0.4498 Next 0.3923 All 0.7809 :INFO : Bounds 0.148D+00 0.200D+00 0.255D+00 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 3.576 RED 0.789 PRED 0.450 NEXT 0.392 :INFO : DMIXM and Projections 0.148D+00 0.392D+00 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.305D-03 ANGLE= 19.8 DEGREES :DIRB : |BROYD|= 0.232D-02 |PRATT|= 0.827D-03 ANGLE= 22.9 DEGREES MSEC1 MIXING SCHEME WITH 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233513 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784423 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425356 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.685 0.000 0.000 15.685 partial forces :FOR003: 3.ATOM 88.670 0.000 0.000 -88.670 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.685 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.670 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.685000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.670000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42249E+00 :EFG001: EFG = 0.28046 *10**21 V / m**2 V20 TOT/SRF= 0.24288 0.02242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14023 0.00000 0.00000 -0.14023 0.00000 0.00000 0.00000 -0.14023 0.00000 0.00000 -0.14023 0.00000 0.00000 0.00000 0.28046 0.00000 0.00000 0.28046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.17033 *10**21 V / m**2 V20 TOT/SRF= -1.87956 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08517 0.00000 0.00000 1.08517 0.00000 0.00000 0.00000 1.08517 0.00000 0.00000 1.08517 0.00000 0.00000 0.00000 -2.17033 0.00000 0.00000 -2.17033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12213 *10**21 V / m**2 V20 TOT/SRF= -0.97180 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56107 0.00000 0.00000 0.56107 0.00000 0.00000 0.00000 0.56107 0.00000 0.00000 0.56107 0.00000 0.00000 0.00000 -1.12213 0.00000 0.00000 -1.12213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.165 0.000 0.000 100.165 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.619 0.000 0.000 -133.619 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123589E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123589E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226110E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226110E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882860E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882860E-02 :DEN : DENSITY INTEGRALS = -6085.432596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45922 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02764 0.52163 -0.54927 v5,v5c,v5x -1.21403 -0.45922 -0.75481 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69821 -0.69708 v5,v5c,v5x 0.00114 0.69821 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991407 -5.0991060 -3.5002387 -3.5002387 -3.4941423 :EIG00006: -3.4941423 -3.4927237 -3.4913884 -2.6569098 -2.6569098 :EIG00011: -2.6566907 -2.6566907 -2.6543963 -2.6541030 -1.2933447 :EIG00016: -1.2931603 -1.2926669 -1.2923949 -1.2921459 -1.2921459 :EIG00021: -1.2918010 -1.2918010 -1.2912275 -1.2911711 -0.3411549 :EIG00026: -0.1912910 0.0510533 0.1603931 0.2194587 0.2194587 :EIG00031: 0.2363711 0.3184611 0.3266362 0.3266362 0.3345038 :EIG00036: 0.3934726 0.4071345 0.4071345 0.4355628 0.5387212 :EIG00041: 0.6562944 0.6797185 0.6797185 0.7231679 0.7356381 :EIG00046: 0.8017387 0.8206515 0.8206515 0.9997464 1.0036016 :EIG00051: 1.0963714 1.1740712 1.1740712 1.2265959 1.2309688 :EIG00056: 1.3162982 1.3192385 1.3192385 1.5213181 1.5213181 :EIG00061: 1.5233125 1.5233125 1.5713326 1.6142329 1.6514672 :EIG00066: 1.6514672 1.6726752 1.7211669 1.7273181 1.8539474 :EIG00071: 1.9640846 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181858 0.243894 2.00000000 :BAN00031: 31 0.222171 0.268636 2.00000000 :BAN00032: 32 0.235707 0.334015 2.00000000 :BAN00033: 33 0.265387 0.334015 2.00000000 :BAN00034: 34 0.273368 0.347905 2.00000000 :BAN00035: 35 0.287664 0.376314 2.00000000 :BAN00036: 36 0.298901 0.393477 1.93037644 :BAN00037: 37 0.338489 0.422851 1.89608896 :BAN00038: 38 0.338949 0.429603 1.86959383 :BAN00039: 39 0.369154 0.524235 0.19835209 :BAN00040: 40 0.369719 0.554680 0.10558869 :BAN00041: 41 0.439705 0.662256 0.00000000 :BAN00042: 42 0.439745 0.679749 0.00000000 :BAN00043: 43 0.601466 0.820730 0.00000000 :BAN00044: 44 0.605661 0.839680 0.00000000 :BAN00045: 45 0.631597 0.911783 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88757 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5086 6.2504 0.0254 2.1569 4.3517 0.0000 1.3173 1.2574 1.2141 2.4615 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1637 -0.2507 6.0959 -3.4388 0.0149 -0.5061 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1793 0.4127 0.2130 6.2355 0.3247 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.235064 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1334 9.9773 0.0093 0.3880 0.7454 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6262 -0.2165 0.0783 -0.2019 9.9194 -1.2919 0.0002 -2.0338 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3762 0.1369 1.0551 0.2172 0.0579 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.159419 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878452 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7827 6.0407 -2.6364 0.0086 -0.2623 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1903 0.3360 0.2216 0.0987 0.2561 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.118104 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.311412309 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3830370201 = 26.1913484456 sum_i Sigma_oo(i)*n(i)/2= 82.0286733629 *n/2= 81.9997864256 :EORB -0.678649704732 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397309867 Ry :2S 001: 2S -59.323882020 Ry :2PP001: 2P* -51.025885398 Ry :2P 001: 2P -50.108479846 Ry :3S 001: 3S -5.989646577 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.037 0.000 0.000 -84.037 :1S 002: 1S -804.518689514 Ry :2S 002: 2S -99.917511536 Ry :2PP002: 2P* -88.775819978 Ry :2P 002: 2P -86.433287812 Ry :3S 002: 3S -11.515396946 Ry :3PP002: 3P* -7.842929232 Ry :3P 002: 3P -7.528681231 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.709 0.000 0.000 44.709 :1S 003: 1S -91.802703541 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061924 0.000000 14883.186422 14889.248346 :RTO002: 2 27.392153 0.000000 31233.449948 31260.842101 :RTO003: 3 71.055166 0.000000 1081.934116 1152.989282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248370 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233298 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784521 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233513 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000353 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000534 :DIS : CHARGE DISTANCE ( 0.0001220 for atom 1 spin 1) 0.0000702 :BIG check (qbig,qrms,qtot) 0.407D-04 0.562D-04 0.702D-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 5.42153 DISTAN 0.0000615 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0000445 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.4382 Expected 0.3923 Next 0.2752 All 0.4260 :INFO : Bounds 0.296D+00 0.200D+00 0.363D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.391 RED 0.438 PRED 0.392 NEXT 0.275 :INFO : DMIXM and Projections 0.200D+00 0.275D+00 :DIRP : |BROYD|= 0.466D-03 |PRATT|= 0.178D-03 ANGLE= 12.1 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.473D-03 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339536 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233272 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784439 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.128 0.000 0.000 16.128 partial forces :FOR003: 3.ATOM 88.910 0.000 0.000 -88.910 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.128 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.910 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.128000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.910000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42248E+00 :EFG001: EFG = 0.28140 *10**21 V / m**2 V20 TOT/SRF= 0.24370 0.02236 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14070 0.00000 0.00000 -0.14070 0.00000 0.00000 0.00000 -0.14070 0.00000 0.00000 -0.14070 0.00000 0.00000 0.00000 0.28140 0.00000 0.00000 0.28140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16569 *10**21 V / m**2 V20 TOT/SRF= -1.87554 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08284 0.00000 0.00000 1.08284 0.00000 0.00000 0.00000 1.08284 0.00000 0.00000 1.08284 0.00000 0.00000 0.00000 -2.16569 0.00000 0.00000 -2.16569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12232 *10**21 V / m**2 V20 TOT/SRF= -0.97196 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56116 0.00000 0.00000 0.56116 0.00000 0.00000 0.00000 0.56116 0.00000 0.00000 0.56116 0.00000 0.00000 0.00000 -1.12232 0.00000 0.00000 -1.12232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.474 0.000 0.000 100.474 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.655 0.000 0.000 -133.655 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123536E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123536E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226793E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226793E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882891E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882891E-02 :DEN : DENSITY INTEGRALS = -6085.431545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45923 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21403 -0.45923 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69820 -0.69707 v5,v5c,v5x 0.00113 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991091 -5.0990743 -3.5002476 -3.5002476 -3.4941512 :EIG00006: -3.4941512 -3.4927207 -3.4913854 -2.6568753 -2.6568753 :EIG00011: -2.6566562 -2.6566562 -2.6543620 -2.6540687 -1.2933580 :EIG00016: -1.2931736 -1.2926804 -1.2924085 -1.2921619 -1.2921619 :EIG00021: -1.2918169 -1.2918169 -1.2912441 -1.2911877 -0.3411588 :EIG00026: -0.1912949 0.0510475 0.1603846 0.2194580 0.2194580 :EIG00031: 0.2363617 0.3184632 0.3266344 0.3266344 0.3345080 :EIG00036: 0.3934631 0.4071329 0.4071329 0.4355521 0.5387159 :EIG00041: 0.6562915 0.6797165 0.6797165 0.7231698 0.7356337 :EIG00046: 0.8017452 0.8206474 0.8206474 0.9997457 1.0036013 :EIG00051: 1.0963706 1.1740719 1.1740719 1.2265950 1.2309634 :EIG00056: 1.3162981 1.3192371 1.3192371 1.5213182 1.5213182 :EIG00061: 1.5233073 1.5233073 1.5713299 1.6142328 1.6514664 :EIG00066: 1.6514664 1.6726792 1.7211614 1.7273210 1.8539459 :EIG00071: 1.9640849 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181854 0.243890 2.00000000 :BAN00031: 31 0.222171 0.268633 2.00000000 :BAN00032: 32 0.235705 0.334014 2.00000000 :BAN00033: 33 0.265383 0.334014 2.00000000 :BAN00034: 34 0.273365 0.347906 2.00000000 :BAN00035: 35 0.287661 0.376314 2.00000000 :BAN00036: 36 0.298896 0.393467 1.93037752 :BAN00037: 37 0.338485 0.422849 1.89610423 :BAN00038: 38 0.338943 0.429600 1.86962162 :BAN00039: 39 0.369153 0.524233 0.19831214 :BAN00040: 40 0.369718 0.554673 0.10558448 :BAN00041: 41 0.439703 0.662254 0.00000000 :BAN00042: 42 0.439743 0.679747 0.00000000 :BAN00043: 43 0.601466 0.820729 0.00000000 :BAN00044: 44 0.605662 0.839679 0.00000000 :BAN00045: 45 0.631593 0.911778 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5086 6.2504 0.0254 2.1569 4.3517 0.0000 1.3173 1.2575 1.2141 2.4615 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1637 -0.2507 6.0959 -3.4388 0.0149 -0.5061 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1793 0.4127 0.2130 6.2355 0.3247 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.238813 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1334 9.9773 0.0093 0.3880 0.7454 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6262 -0.2165 0.0783 -0.2019 9.9194 -1.2919 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3762 0.1369 1.0551 0.2172 0.0579 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.160015 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878437 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7827 6.0407 -2.6364 0.0086 -0.2623 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1903 0.3360 0.2215 0.0987 0.2561 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.118109 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.311329902 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3830370201 = 26.1913484456 sum_i Sigma_oo(i)*n(i)/2= 82.0286733629 *n/2= 81.9997864256 :EORB -0.678649704732 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397383967 Ry :2S 001: 2S -59.323924722 Ry :2PP001: 2P* -51.025932470 Ry :2P 001: 2P -50.108526523 Ry :3S 001: 3S -5.989651842 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.263 0.000 0.000 -84.263 :1S 002: 1S -804.518695403 Ry :2S 002: 2S -99.917520985 Ry :2PP002: 2P* -88.775828735 Ry :2P 002: 2P -86.433296654 Ry :3S 002: 3S -11.515412884 Ry :3PP002: 3P* -7.842945033 Ry :3P 002: 3P -7.528697067 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.738 0.000 0.000 44.738 :1S 003: 1S -91.802619475 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061918 0.000000 14883.186952 14889.248871 :RTO002: 2 27.392347 0.000000 31233.449740 31260.842087 :RTO003: 3 71.053706 0.000000 1081.934074 1152.987781 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339450 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233449 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339536 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233272 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784439 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000465 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000213 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000925 :DIS : CHARGE DISTANCE ( 0.0000925 for atom 3 spin 1) 0.0000534 :BIG check (qbig,qrms,qtot) 0.308D-04 0.432D-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 5.42158 DISTAN 0.0000335 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000332 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 0.6535 Expected 0.2752 Next 0.3647 All 0.7223 :INFO : Bounds 0.277D+00 0.200D+00 0.274D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.295 RED 0.654 PRED 0.275 NEXT 0.365 :INFO : DMIXM and Projections 0.200D+00 0.365D+00 :DIRP : |BROYD|= 0.209D-03 |PRATT|= 0.942D-04 ANGLE= 31.3 DEGREES :DIRB : |BROYD|= 0.480D-03 |PRATT|= 0.340D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339603 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233309 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784335 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425349 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.211 0.000 0.000 16.211 partial forces :FOR003: 3.ATOM 88.917 0.000 0.000 -88.917 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.211 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.917 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.211000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.917000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.27659 *10**21 V / m**2 V20 TOT/SRF= 0.23953 0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13830 0.00000 0.00000 -0.13830 0.00000 0.00000 0.00000 -0.13830 0.00000 0.00000 -0.13830 0.00000 0.00000 0.00000 0.27659 0.00000 0.00000 0.27659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16522 *10**21 V / m**2 V20 TOT/SRF= -1.87514 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08261 0.00000 0.00000 1.08261 0.00000 0.00000 0.00000 1.08261 0.00000 0.00000 1.08261 0.00000 0.00000 0.00000 -2.16522 0.00000 0.00000 -2.16522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12228 *10**21 V / m**2 V20 TOT/SRF= -0.97193 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56114 0.00000 0.00000 0.56114 0.00000 0.00000 0.00000 0.56114 0.00000 0.00000 0.56114 0.00000 0.00000 0.00000 -1.12228 0.00000 0.00000 -1.12228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.623 0.000 0.000 100.623 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.695 0.000 0.000 -133.695 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123662E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123662E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226884E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226884E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882924E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882924E-02 :DEN : DENSITY INTEGRALS = -6085.431555 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52162 -0.45924 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52162 -0.54927 v5,v5c,v5x -1.21403 -0.45924 -0.75479 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69820 -0.69707 v5,v5c,v5x 0.00113 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991173 -5.0990825 -3.5002517 -3.5002517 -3.4941553 :EIG00006: -3.4941553 -3.4927073 -3.4913720 -2.6568838 -2.6568838 :EIG00011: -2.6566647 -2.6566647 -2.6543705 -2.6540773 -1.2933544 :EIG00016: -1.2931700 -1.2926769 -1.2924050 -1.2921590 -1.2921590 :EIG00021: -1.2918140 -1.2918140 -1.2912415 -1.2911851 -0.3411583 :EIG00026: -0.1912931 0.0510455 0.1603793 0.2194618 0.2194618 :EIG00031: 0.2363550 0.3184700 0.3266378 0.3266378 0.3345166 :EIG00036: 0.3934567 0.4071349 0.4071349 0.4355448 0.5387155 :EIG00041: 0.6562923 0.6797197 0.6797197 0.7231728 0.7356323 :EIG00046: 0.8017506 0.8206449 0.8206449 0.9997468 1.0036000 :EIG00051: 1.0963705 1.1740720 1.1740720 1.2265957 1.2309630 :EIG00056: 1.3162999 1.3192380 1.3192380 1.5213183 1.5213183 :EIG00061: 1.5233051 1.5233051 1.5713303 1.6142336 1.6514668 :EIG00066: 1.6514668 1.6726823 1.7211593 1.7273236 1.8539448 :EIG00071: 1.9640853 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181851 0.243891 2.00000000 :BAN00031: 31 0.222174 0.268634 2.00000000 :BAN00032: 32 0.235706 0.334018 2.00000000 :BAN00033: 33 0.265383 0.334018 2.00000000 :BAN00034: 34 0.273366 0.347912 2.00000000 :BAN00035: 35 0.287662 0.376317 2.00000000 :BAN00036: 36 0.298897 0.393461 1.93037837 :BAN00037: 37 0.338485 0.422850 1.89612057 :BAN00038: 38 0.338942 0.429602 1.86965304 :BAN00039: 39 0.369158 0.524235 0.19826764 :BAN00040: 40 0.369724 0.554672 0.10558037 :BAN00041: 41 0.439704 0.662254 0.00000000 :BAN00042: 42 0.439744 0.679750 0.00000000 :BAN00043: 43 0.601468 0.820730 0.00000000 :BAN00044: 44 0.605664 0.839679 0.00000000 :BAN00045: 45 0.631591 0.911778 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234568 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5086 6.2504 0.0254 2.1569 4.3517 0.0000 1.3173 1.2576 1.2141 2.4614 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1637 -0.2507 6.0959 -3.4388 0.0149 -0.5061 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1793 0.4127 0.2130 6.2355 0.3247 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.244337 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124545 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1334 9.9773 0.0093 0.3880 0.7454 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6262 -0.2165 0.0783 -0.2019 9.9194 -1.2919 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3762 0.1369 1.0551 0.2172 0.0579 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.160268 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878439 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7827 6.0407 -2.6364 0.0086 -0.2623 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1903 0.3360 0.2215 0.0987 0.2561 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.118126 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.311364370 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3830370201 = 26.1913484456 sum_i Sigma_oo(i)*n(i)/2= 82.0286733629 *n/2= 81.9997864256 :EORB -0.678649704732 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397391235 Ry :2S 001: 2S -59.323927868 Ry :2PP001: 2P* -51.025936268 Ry :2P 001: 2P -50.108530263 Ry :3S 001: 3S -5.989649987 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.335 0.000 0.000 -84.335 :1S 002: 1S -804.518686795 Ry :2S 002: 2S -99.917514478 Ry :2PP002: 2P* -88.775821861 Ry :2P 002: 2P -86.433289824 Ry :3S 002: 3S -11.515409752 Ry :3PP002: 3P* -7.842941892 Ry :3P 002: 3P -7.528693963 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.745 0.000 0.000 44.745 :1S 003: 1S -91.802636178 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061940 0.000000 14883.186783 14889.248723 :RTO002: 2 27.392299 0.000000 31233.449617 31260.841916 :RTO003: 3 71.054065 0.000000 1081.934093 1152.988157 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248312 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233423 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784386 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339603 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233309 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784335 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000116 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000571 :DIS : CHARGE DISTANCE ( 0.0000571 for atom 3 spin 1) 0.0000341 :BIG check (qbig,qrms,qtot) 0.190D-04 0.274D-04 0.341D-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 5.42163 DISTAN 0.0000198 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000211 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 0.6138 Expected 0.3647 Next 0.2684 All 0.6333 :INFO : Bounds 0.316D+00 0.200D+00 0.373D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.217 RED 0.614 PRED 0.365 NEXT 0.268 :INFO : DMIXM and Projections 0.200D+00 0.268D+00 :DIRP : |BROYD|= 0.136D-03 |PRATT|= 0.543D-04 ANGLE= 29.7 DEGREES :DIRB : |BROYD|= 0.384D-03 |PRATT|= 0.215D-03 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285543 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339605 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233242 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.288 0.000 0.000 16.288 partial forces :FOR003: 3.ATOM 88.950 0.000 0.000 -88.950 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.288 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.950 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.288000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.950000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE110:110. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.28106 *10**21 V / m**2 V20 TOT/SRF= 0.24341 0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14053 0.00000 0.00000 -0.14053 0.00000 0.00000 0.00000 -0.14053 0.00000 0.00000 -0.14053 0.00000 0.00000 0.00000 0.28106 0.00000 0.00000 0.28106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16325 *10**21 V / m**2 V20 TOT/SRF= -1.87343 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08162 0.00000 0.00000 1.08162 0.00000 0.00000 0.00000 1.08162 0.00000 0.00000 1.08162 0.00000 0.00000 0.00000 -2.16325 0.00000 0.00000 -2.16325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12250 *10**21 V / m**2 V20 TOT/SRF= -0.97211 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56125 0.00000 0.00000 0.56125 0.00000 0.00000 0.00000 0.56125 0.00000 0.00000 0.56125 0.00000 0.00000 0.00000 -1.12250 0.00000 0.00000 -1.12250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.645 0.000 0.000 100.645 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.668 0.000 0.000 -133.668 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123552E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123552E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227100E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227100E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882990E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882990E-02 :DEN : DENSITY INTEGRALS = -6085.430513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45923 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21403 -0.45923 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69820 -0.69707 v5,v5c,v5x 0.00113 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991269 -5.0990922 -3.5002539 -3.5002539 -3.4941575 :EIG00006: -3.4941575 -3.4927160 -3.4913807 -2.6568941 -2.6568941 :EIG00011: -2.6566751 -2.6566751 -2.6543808 -2.6540875 -1.2933594 :EIG00016: -1.2931750 -1.2926819 -1.2924100 -1.2921645 -1.2921645 :EIG00021: -1.2918195 -1.2918195 -1.2912472 -1.2911908 -0.3411592 :EIG00026: -0.1912944 0.0510451 0.1603789 0.2194584 0.2194584 :EIG00031: 0.2363544 0.3184656 0.3266345 0.3266345 0.3345117 :EIG00036: 0.3934560 0.4071326 0.4071326 0.4355438 0.5387147 :EIG00041: 0.6562911 0.6797172 0.6797172 0.7231719 0.7356314 :EIG00046: 0.8017498 0.8206452 0.8206452 0.9997453 1.0035996 :EIG00051: 1.0963706 1.1740712 1.1740712 1.2265954 1.2309626 :EIG00056: 1.3162991 1.3192372 1.3192372 1.5213175 1.5213175 :EIG00061: 1.5233050 1.5233050 1.5713295 1.6142321 1.6514660 :EIG00066: 1.6514660 1.6726823 1.7211586 1.7273217 1.8539446 :EIG00071: 1.9640854 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181851 0.243889 2.00000000 :BAN00031: 31 0.222171 0.268632 2.00000000 :BAN00032: 32 0.235704 0.334014 2.00000000 :BAN00033: 33 0.265381 0.334014 2.00000000 :BAN00034: 34 0.273363 0.347907 2.00000000 :BAN00035: 35 0.287659 0.376314 2.00000000 :BAN00036: 36 0.298895 0.393460 1.93037801 :BAN00037: 37 0.338482 0.422848 1.89611709 :BAN00038: 38 0.338939 0.429600 1.86964521 :BAN00039: 39 0.369153 0.524232 0.19828014 :BAN00040: 40 0.369719 0.554671 0.10557954 :BAN00041: 41 0.439701 0.662253 0.00000000 :BAN00042: 42 0.439741 0.679748 0.00000000 :BAN00043: 43 0.601466 0.820730 0.00000000 :BAN00044: 44 0.605662 0.839678 0.00000000 :BAN00045: 45 0.631591 0.911777 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234590 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5086 6.2504 0.0254 2.1569 4.3517 0.0000 1.3173 1.2575 1.2141 2.4614 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1637 -0.2507 6.0959 -3.4388 0.0149 -0.5061 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1793 0.4127 0.2130 6.2355 0.3247 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.242237 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124542 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1334 9.9773 0.0093 0.3880 0.7454 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6262 -0.2165 0.0783 -0.2019 9.9194 -1.2919 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3762 0.1369 1.0551 0.2172 0.0579 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.160273 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878434 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7827 6.0407 -2.6364 0.0086 -0.2623 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1903 0.3360 0.2215 0.0987 0.2561 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.118115 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.311743752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3830370201 = 26.1913484456 sum_i Sigma_oo(i)*n(i)/2= 82.0286733629 *n/2= 81.9997864256 :EORB -0.678649704732 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397408750 Ry :2S 001: 2S -59.323938934 Ry :2PP001: 2P* -51.025948118 Ry :2P 001: 2P -50.108542043 Ry :3S 001: 3S -5.989654560 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.384 0.000 0.000 -84.384 :1S 002: 1S -804.518696922 Ry :2S 002: 2S -99.917523163 Ry :2PP002: 2P* -88.775830790 Ry :2P 002: 2P -86.433298722 Ry :3S 002: 3S -11.515415553 Ry :3PP002: 3P* -7.842947638 Ry :3P 002: 3P -7.528699655 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.754 0.000 0.000 44.754 :1S 003: 1S -91.802666214 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061928 0.000000 14883.186930 14889.248859 :RTO002: 2 27.392331 0.000000 31233.449710 31260.842042 :RTO003: 3 71.054500 0.000000 1081.934173 1152.988673 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339603 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233402 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285543 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339605 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000185 :DIS : CHARGE DISTANCE ( 0.0000267 for atom 1 spin 1) 0.0000194 :BIG check (qbig,qrms,qtot) 0.890D-05 0.143D-04 0.194D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42163 DISTAN 0.0000116 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000173 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 0.7125 Expected 0.2684 Next 0.1769 All 0.8072 :INFO : Bounds 0.248D+00 0.200D+00 0.565D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.186 RED 0.712 PRED 0.268 NEXT 0.177 :INFO : DMIXM and Projections 0.200D+00 0.177D+00 :DIRP : |BROYD|= 0.551D-04 |PRATT|= 0.315D-04 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.174D-03 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285523 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339600 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233267 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784371 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.261 0.000 0.000 16.261 partial forces :FOR003: 3.ATOM 88.914 0.000 0.000 -88.914 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.261 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.914 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.261000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.914000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE111:111. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.28056 *10**21 V / m**2 V20 TOT/SRF= 0.24297 0.02232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14028 0.00000 0.00000 -0.14028 0.00000 0.00000 0.00000 -0.14028 0.00000 0.00000 -0.14028 0.00000 0.00000 0.00000 0.28056 0.00000 0.00000 0.28056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16283 *10**21 V / m**2 V20 TOT/SRF= -1.87306 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08141 0.00000 0.00000 1.08141 0.00000 0.00000 0.00000 1.08141 0.00000 0.00000 1.08141 0.00000 0.00000 0.00000 -2.16283 0.00000 0.00000 -2.16283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12259 *10**21 V / m**2 V20 TOT/SRF= -0.97219 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56130 0.00000 0.00000 0.56130 0.00000 0.00000 0.00000 0.56130 0.00000 0.00000 0.56130 0.00000 0.00000 0.00000 -1.12259 0.00000 0.00000 -1.12259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.604 0.000 0.000 100.604 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.655 0.000 0.000 -133.655 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227201E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227201E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883060E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883060E-02 :DEN : DENSITY INTEGRALS = -6085.430783 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45924 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21403 -0.45924 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69820 -0.69707 v5,v5c,v5x 0.00113 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991298 -5.0990950 -3.5002538 -3.5002538 -3.4941574 :EIG00006: -3.4941574 -3.4927104 -3.4913751 -2.6568973 -2.6568973 :EIG00011: -2.6566782 -2.6566782 -2.6543837 -2.6540905 -1.2933563 :EIG00016: -1.2931719 -1.2926789 -1.2924070 -1.2921614 -1.2921614 :EIG00021: -1.2918164 -1.2918164 -1.2912439 -1.2911875 -0.3411585 :EIG00026: -0.1912934 0.0510458 0.1603785 0.2194602 0.2194602 :EIG00031: 0.2363534 0.3184687 0.3266363 0.3266363 0.3345150 :EIG00036: 0.3934555 0.4071338 0.4071338 0.4355428 0.5387158 :EIG00041: 0.6562917 0.6797187 0.6797187 0.7231733 0.7356317 :EIG00046: 0.8017508 0.8206454 0.8206454 0.9997461 1.0035998 :EIG00051: 1.0963714 1.1740713 1.1740713 1.2265958 1.2309637 :EIG00056: 1.3162993 1.3192378 1.3192378 1.5213174 1.5213174 :EIG00061: 1.5233056 1.5233056 1.5713304 1.6142324 1.6514666 :EIG00066: 1.6514666 1.6726835 1.7211587 1.7273221 1.8539453 :EIG00071: 1.9640858 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181850 0.243890 2.00000000 :BAN00031: 31 0.222173 0.268633 2.00000000 :BAN00032: 32 0.235705 0.334016 2.00000000 :BAN00033: 33 0.265382 0.334016 2.00000000 :BAN00034: 34 0.273365 0.347910 2.00000000 :BAN00035: 35 0.287661 0.376316 2.00000000 :BAN00036: 36 0.298896 0.393460 1.93037814 :BAN00037: 37 0.338484 0.422849 1.89612106 :BAN00038: 38 0.338940 0.429601 1.86965336 :BAN00039: 39 0.369156 0.524234 0.19826877 :BAN00040: 40 0.369721 0.554672 0.10557866 :BAN00041: 41 0.439703 0.662254 0.00000000 :BAN00042: 42 0.439743 0.679749 0.00000000 :BAN00043: 43 0.601467 0.820731 0.00000000 :BAN00044: 44 0.605663 0.839679 0.00000000 :BAN00045: 45 0.631591 0.911778 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234582 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5086 6.2504 0.0254 2.1569 4.3517 0.0000 1.3173 1.2576 1.2141 2.4614 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1637 -0.2507 6.0959 -3.4388 0.0149 -0.5061 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1793 0.4127 0.2130 6.2355 0.3247 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.243945 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1334 9.9773 0.0093 0.3880 0.7454 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6262 -0.2165 0.0783 -0.2019 9.9194 -1.2919 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3762 0.1369 1.0551 0.2172 0.0579 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.160222 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878437 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7827 6.0407 -2.6364 0.0086 -0.2623 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1903 0.3360 0.2215 0.0987 0.2561 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.118125 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.311675724 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3830370201 = 26.1913484456 sum_i Sigma_oo(i)*n(i)/2= 82.0286733629 *n/2= 81.9997864256 :EORB -0.678649704732 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397403816 Ry :2S 001: 2S -59.323934229 Ry :2PP001: 2P* -51.025943300 Ry :2P 001: 2P -50.108537236 Ry :3S 001: 3S -5.989652468 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.370 0.000 0.000 -84.370 :1S 002: 1S -804.518693205 Ry :2S 002: 2S -99.917519244 Ry :2PP002: 2P* -88.775826890 Ry :2P 002: 2P -86.433294820 Ry :3S 002: 3S -11.515412200 Ry :3PP002: 3P* -7.842944317 Ry :3P 002: 3P -7.528696355 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.756 0.000 0.000 44.756 :1S 003: 1S -91.802674044 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061935 0.000000 14883.186848 14889.248782 :RTO002: 2 27.392301 0.000000 31233.449688 31260.841989 :RTO003: 3 71.054634 0.000000 1081.934192 1152.988826 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233392 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339600 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233267 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784371 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000103 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0000152 for atom 1 spin 1) 0.0000101 :BIG check (qbig,qrms,qtot) 0.506D-05 0.773D-05 0.101D-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 5.42164 DISTAN 0.0000081 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000130 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 0.7239 Expected 0.1769 Next 0.3489 All 0.7493 :INFO : Bounds 0.267D+00 0.200D+00 0.287D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.314 RED 0.724 PRED 0.177 NEXT 0.349 :INFO : DMIXM and Projections 0.200D+00 0.349D+00 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.228D-04 ANGLE= 46.3 DEGREES :DIRB : |BROYD|= 0.439D-03 |PRATT|= 0.130D-03 ANGLE= 34.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339599 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233329 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784321 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.234 0.000 0.000 16.234 partial forces :FOR003: 3.ATOM 88.899 0.000 0.000 -88.899 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.234 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.899 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.234000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.899000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE112:112. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.27608 *10**21 V / m**2 V20 TOT/SRF= 0.23910 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13804 0.00000 0.00000 -0.13804 0.00000 0.00000 0.00000 -0.13804 0.00000 0.00000 -0.13804 0.00000 0.00000 0.00000 0.27608 0.00000 0.00000 0.27608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16256 *10**21 V / m**2 V20 TOT/SRF= -1.87283 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08128 0.00000 0.00000 1.08128 0.00000 0.00000 0.00000 1.08128 0.00000 0.00000 1.08128 0.00000 0.00000 0.00000 -2.16256 0.00000 0.00000 -2.16256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12265 *10**21 V / m**2 V20 TOT/SRF= -0.97224 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56132 0.00000 0.00000 0.56132 0.00000 0.00000 0.00000 0.56132 0.00000 0.00000 0.56132 0.00000 0.00000 0.00000 -1.12265 0.00000 0.00000 -1.12265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.579 0.000 0.000 100.579 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.660 0.000 0.000 -133.660 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123488E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123488E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227416E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227416E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883134E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883134E-02 :DEN : DENSITY INTEGRALS = -6085.431352 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21404 -0.45925 -0.75479 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69820 -0.69707 v5,v5c,v5x 0.00112 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991295 -5.0990948 -3.5002595 -3.5002595 -3.4941631 :EIG00006: -3.4941631 -3.4926967 -3.4913613 -2.6568970 -2.6568970 :EIG00011: -2.6566779 -2.6566779 -2.6543833 -2.6540900 -1.2933493 :EIG00016: -1.2931649 -1.2926720 -1.2924001 -1.2921546 -1.2921546 :EIG00021: -1.2918096 -1.2918096 -1.2912371 -1.2911807 -0.3411575 :EIG00026: -0.1912911 0.0510456 0.1603733 0.2194635 0.2194635 :EIG00031: 0.2363453 0.3184754 0.3266394 0.3266394 0.3345228 :EIG00036: 0.3934478 0.4071357 0.4071357 0.4355340 0.5387177 :EIG00041: 0.6562933 0.6797222 0.6797222 0.7231766 0.7356301 :EIG00046: 0.8017548 0.8206443 0.8206443 0.9997478 1.0035994 :EIG00051: 1.0963721 1.1740716 1.1740716 1.2265969 1.2309653 :EIG00056: 1.3163009 1.3192392 1.3192392 1.5213175 1.5213175 :EIG00061: 1.5233054 1.5233054 1.5713319 1.6142331 1.6514677 :EIG00066: 1.6514677 1.6726866 1.7211566 1.7273245 1.8539459 :EIG00071: 1.9640862 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181848 0.243891 2.00000000 :BAN00031: 31 0.222175 0.268634 2.00000000 :BAN00032: 32 0.235705 0.334020 2.00000000 :BAN00033: 33 0.265382 0.334020 2.00000000 :BAN00034: 34 0.273366 0.347915 2.00000000 :BAN00035: 35 0.287661 0.376320 2.00000000 :BAN00036: 36 0.298899 0.393452 1.93037879 :BAN00037: 37 0.338484 0.422850 1.89613978 :BAN00038: 38 0.338938 0.429602 1.86968892 :BAN00039: 39 0.369160 0.524236 0.19822083 :BAN00040: 40 0.369726 0.554672 0.10557168 :BAN00041: 41 0.439705 0.662255 0.00000000 :BAN00042: 42 0.439745 0.679753 0.00000000 :BAN00043: 43 0.601469 0.820733 0.00000000 :BAN00044: 44 0.605666 0.839679 0.00000000 :BAN00045: 45 0.631589 0.911779 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234587 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5086 6.2504 0.0254 2.1569 4.3517 0.0000 1.3172 1.2576 1.2142 2.4614 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1637 -0.2507 6.0959 -3.4388 0.0149 -0.5061 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1793 0.4127 0.2130 6.2355 0.3247 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.249997 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124534 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1334 9.9773 0.0093 0.3880 0.7454 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6262 -0.2165 0.0783 -0.2019 9.9194 -1.2919 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3762 0.1369 1.0551 0.2172 0.0579 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.160298 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878437 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7827 6.0407 -2.6364 0.0086 -0.2623 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1903 0.3360 0.2215 0.0987 0.2561 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.118139 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.311508527 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3830370201 = 26.1913484456 sum_i Sigma_oo(i)*n(i)/2= 82.0286733629 *n/2= 81.9997864256 :EORB -0.678649704732 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397400360 Ry :2S 001: 2S -59.323931045 Ry :2PP001: 2P* -51.025940043 Ry :2P 001: 2P -50.108533986 Ry :3S 001: 3S -5.989651493 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.352 0.000 0.000 -84.352 :1S 002: 1S -804.518682146 Ry :2S 002: 2S -99.917509106 Ry :2PP002: 2P* -88.775816572 Ry :2P 002: 2P -86.433284525 Ry :3S 002: 3S -11.515404936 Ry :3PP002: 3P* -7.842937109 Ry :3P 002: 3P -7.528689205 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.758 0.000 0.000 44.758 :1S 003: 1S -91.802672220 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061959 0.000000 14883.186685 14889.248644 :RTO002: 2 27.392218 0.000000 31233.449585 31260.841803 :RTO003: 3 71.054620 0.000000 1081.934188 1152.988809 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248182 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339569 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233315 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339599 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233329 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784321 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000063 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000052 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000069 :DIS : CHARGE DISTANCE ( 0.0000069 for atom 3 spin 1) 0.0000061 :BIG check (qbig,qrms,qtot) 0.229D-05 0.436D-05 0.613D-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 5.42166 DISTAN 0.0000046 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000027 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.4264 Expected 0.3489 Next 0.6694 All 0.2276 :INFO : Bounds 0.400D+00 0.200D+00 0.149D+00 0.149D+00 :DIRM : MEMORY 8/8 RESCALE 3.224 RED 0.426 PRED 0.349 NEXT 0.669 :INFO : DMIXM and Projections 0.149D+00 0.669D+00 :DIRP : |BROYD|= 0.337D-04 |PRATT|= 0.937D-05 ANGLE= 15.9 DEGREES :DIRB : |BROYD|= 0.683D-04 |PRATT|= 0.221D-04 ANGLE= 27.6 DEGREES MSEC1 MIXING SCHEME WITH 0.149 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339583 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233333 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784342 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.227 0.000 0.000 16.227 partial forces :FOR003: 3.ATOM 88.902 0.000 0.000 -88.902 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.227 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.902 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.227000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.902000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE113:113. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.27609 *10**21 V / m**2 V20 TOT/SRF= 0.23910 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13805 0.00000 0.00000 -0.13805 0.00000 0.00000 0.00000 -0.13805 0.00000 0.00000 -0.13805 0.00000 0.00000 0.00000 0.27609 0.00000 0.00000 0.27609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16250 *10**21 V / m**2 V20 TOT/SRF= -1.87278 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08125 0.00000 0.00000 1.08125 0.00000 0.00000 0.00000 1.08125 0.00000 0.00000 1.08125 0.00000 0.00000 0.00000 -2.16250 0.00000 0.00000 -2.16250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12269 *10**21 V / m**2 V20 TOT/SRF= -0.97228 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56134 0.00000 0.00000 0.56134 0.00000 0.00000 0.00000 0.56134 0.00000 0.00000 0.56134 0.00000 0.00000 0.00000 -1.12269 0.00000 0.00000 -1.12269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.555 0.000 0.000 100.555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.659 0.000 0.000 -133.659 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123422E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123422E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227448E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883150E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883150E-02 :DEN : DENSITY INTEGRALS = -6085.431337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21405 -0.45925 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69820 -0.69707 v5,v5c,v5x 0.00113 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991291 -5.0990944 -3.5002601 -3.5002601 -3.4941637 :EIG00006: -3.4941637 -3.4926955 -3.4913601 -2.6568967 -2.6568967 :EIG00011: -2.6566776 -2.6566776 -2.6543829 -2.6540896 -1.2933495 :EIG00016: -1.2931651 -1.2926722 -1.2924003 -1.2921548 -1.2921548 :EIG00021: -1.2918098 -1.2918098 -1.2912373 -1.2911809 -0.3411572 :EIG00026: -0.1912908 0.0510459 0.1603733 0.2194639 0.2194639 :EIG00031: 0.2363448 0.3184761 0.3266398 0.3266398 0.3345235 :EIG00036: 0.3934472 0.4071360 0.4071360 0.4355333 0.5387179 :EIG00041: 0.6562934 0.6797224 0.6797224 0.7231768 0.7356298 :EIG00046: 0.8017550 0.8206443 0.8206443 0.9997479 1.0035992 :EIG00051: 1.0963724 1.1740718 1.1740718 1.2265968 1.2309654 :EIG00056: 1.3163010 1.3192392 1.3192392 1.5213175 1.5213175 :EIG00061: 1.5233055 1.5233055 1.5713319 1.6142332 1.6514678 :EIG00066: 1.6514678 1.6726868 1.7211566 1.7273246 1.8539459 :EIG00071: 1.9640864 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181848 0.243891 2.00000000 :BAN00031: 31 0.222176 0.268634 2.00000000 :BAN00032: 32 0.235706 0.334020 2.00000000 :BAN00033: 33 0.265382 0.334020 2.00000000 :BAN00034: 34 0.273366 0.347916 2.00000000 :BAN00035: 35 0.287662 0.376321 2.00000000 :BAN00036: 36 0.298899 0.393451 1.93037873 :BAN00037: 37 0.338484 0.422851 1.89614113 :BAN00038: 38 0.338938 0.429602 1.86969164 :BAN00039: 39 0.369161 0.524237 0.19821744 :BAN00040: 40 0.369726 0.554673 0.10557106 :BAN00041: 41 0.439705 0.662255 0.00000000 :BAN00042: 42 0.439745 0.679753 0.00000000 :BAN00043: 43 0.601469 0.820733 0.00000000 :BAN00044: 44 0.605666 0.839679 0.00000000 :BAN00045: 45 0.631589 0.911779 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2516 0.0254 2.1568 4.3519 0.0000 1.3152 1.2593 1.2120 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2512 6.0953 -3.4392 0.0150 -0.5037 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1784 0.4134 0.2125 6.2366 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.251317 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6309 -0.2162 0.0770 -0.2023 9.9194 -1.2919 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3715 0.1370 1.0561 0.2170 0.0580 0.3045 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165115 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878148 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1366 -4.7856 6.0410 -2.6363 0.0086 -0.2621 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2401 0.1899 0.3357 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.116002 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312766284 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3995687903 = 26.1934961082 sum_i Sigma_oo(i)*n(i)/2= 82.0423894104 *n/2= 81.9664468628 :EORB -0.671318753352 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397399020 Ry :2S 001: 2S -59.323930028 Ry :2PP001: 2P* -51.025938944 Ry :2P 001: 2P -50.108532895 Ry :3S 001: 3S -5.989651489 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.344 0.000 0.000 -84.344 :1S 002: 1S -804.518684602 Ry :2S 002: 2S -99.917510880 Ry :2PP002: 2P* -88.775818474 Ry :2P 002: 2P -86.433286411 Ry :3S 002: 3S -11.515405206 Ry :3PP002: 3P* -7.842937373 Ry :3P 002: 3P -7.528689448 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.759 0.000 0.000 44.759 :1S 003: 1S -91.802672495 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060309 0.000000 14883.186725 14889.247034 :RTO002: 2 27.389489 0.000000 31233.449634 31260.839123 :RTO003: 3 71.053872 0.000000 1081.934192 1152.988064 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229226 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339583 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233333 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784342 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003827 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002649 :DIS : CHARGE DISTANCE ( 0.0008190 for atom 1 spin 1) 0.0004889 :BIG check (qbig,qrms,qtot) 0.273D-03 0.385D-03 0.489D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42166 DISTAN 0.0001542 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002879 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 78.5152 Expected 0.6694 Next 0.0141 All 96.3561 :INFO : Bounds 0.747D-01 0.200D+00 0.711D+01 0.747D-01 :DIRM : MEMORY 8/8 RESCALE 3.335 RED 78.515 PRED 0.669 NEXT 0.014 :INFO : DMIXM and Projections 0.747D-01 0.141D-01 :DIRP : |BROYD|= 0.506D-04 |PRATT|= 0.164D-03 ANGLE= 79.9 DEGREES :DIRB : |BROYD|= 0.108D-03 |PRATT|= 0.107D-02 ANGLE= 76.9 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233312 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.419286 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.211 0.000 0.000 16.211 partial forces :FOR003: 3.ATOM 88.900 0.000 0.000 -88.900 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.211 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.900 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.211000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.900000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE114:114. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.27600 *10**21 V / m**2 V20 TOT/SRF= 0.23902 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13800 0.00000 0.00000 -0.13800 0.00000 0.00000 0.00000 -0.13800 0.00000 0.00000 -0.13800 0.00000 0.00000 0.00000 0.27600 0.00000 0.00000 0.27600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16263 *10**21 V / m**2 V20 TOT/SRF= -1.87290 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08132 0.00000 0.00000 1.08132 0.00000 0.00000 0.00000 1.08132 0.00000 0.00000 1.08132 0.00000 0.00000 0.00000 -2.16263 0.00000 0.00000 -2.16263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12261 *10**21 V / m**2 V20 TOT/SRF= -0.97221 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56130 0.00000 0.00000 0.56130 0.00000 0.00000 0.00000 0.56130 0.00000 0.00000 0.56130 0.00000 0.00000 0.00000 -1.12261 0.00000 0.00000 -1.12261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.617 0.000 0.000 100.617 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.669 0.000 0.000 -133.669 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123528E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123528E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227401E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227401E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883106E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883106E-02 :DEN : DENSITY INTEGRALS = -6085.431195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21404 -0.45925 -0.75479 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69820 -0.69707 v5,v5c,v5x 0.00112 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991295 -5.0990948 -3.5002590 -3.5002590 -3.4941626 :EIG00006: -3.4941626 -3.4926971 -3.4913618 -2.6568970 -2.6568970 :EIG00011: -2.6566779 -2.6566779 -2.6543833 -2.6540901 -1.2933513 :EIG00016: -1.2931669 -1.2926740 -1.2924021 -1.2921567 -1.2921567 :EIG00021: -1.2918117 -1.2918117 -1.2912393 -1.2911829 -0.3411578 :EIG00026: -0.1912915 0.0510452 0.1603735 0.2194635 0.2194635 :EIG00031: 0.2363458 0.3184752 0.3266394 0.3266394 0.3345227 :EIG00036: 0.3934484 0.4071356 0.4071356 0.4355346 0.5387170 :EIG00041: 0.6562930 0.6797219 0.6797219 0.7231763 0.7356301 :EIG00046: 0.8017548 0.8206440 0.8206440 0.9997476 1.0035993 :EIG00051: 1.0963718 1.1740717 1.1740717 1.2265967 1.2309646 :EIG00056: 1.3163008 1.3192389 1.3192389 1.5213176 1.5213176 :EIG00061: 1.5233049 1.5233049 1.5713315 1.6142332 1.6514675 :EIG00066: 1.6514675 1.6726864 1.7211566 1.7273245 1.8539455 :EIG00071: 1.9640861 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181848 0.243891 2.00000000 :BAN00031: 31 0.222175 0.268634 2.00000000 :BAN00032: 32 0.235706 0.334020 2.00000000 :BAN00033: 33 0.265382 0.334020 2.00000000 :BAN00034: 34 0.273366 0.347915 2.00000000 :BAN00035: 35 0.287661 0.376320 2.00000000 :BAN00036: 36 0.298898 0.393453 1.93037883 :BAN00037: 37 0.338484 0.422850 1.89613864 :BAN00038: 38 0.338938 0.429602 1.86968684 :BAN00039: 39 0.369160 0.524236 0.19822306 :BAN00040: 40 0.369726 0.554672 0.10557263 :BAN00041: 41 0.439705 0.662255 0.00000000 :BAN00042: 42 0.439745 0.679752 0.00000000 :BAN00043: 43 0.601469 0.820732 0.00000000 :BAN00044: 44 0.605666 0.839679 0.00000000 :BAN00045: 45 0.631589 0.911779 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235782 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2516 0.0254 2.1568 4.3519 0.0000 1.3152 1.2593 1.2120 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2512 6.0953 -3.4392 0.0150 -0.5037 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1784 0.4134 0.2125 6.2366 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.250495 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124128 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6309 -0.2162 0.0770 -0.2023 9.9194 -1.2919 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3715 0.1370 1.0561 0.2170 0.0580 0.3045 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165177 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878147 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1366 -4.7856 6.0410 -2.6363 0.0086 -0.2621 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2401 0.1899 0.3357 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.116001 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999993 :SUM : SUM OF EIGENVALUES = -114.312816017 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3995687903 = 26.1934961082 sum_i Sigma_oo(i)*n(i)/2= 82.0423894104 *n/2= 81.9664468628 :EORB -0.671318753352 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397402487 Ry :2S 001: 2S -59.323932403 Ry :2PP001: 2P* -51.025941541 Ry :2P 001: 2P -50.108535471 Ry :3S 001: 3S -5.989651329 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.370 0.000 0.000 -84.370 :1S 002: 1S -804.518684606 Ry :2S 002: 2S -99.917511694 Ry :2PP002: 2P* -88.775819144 Ry :2P 002: 2P -86.433287099 Ry :3S 002: 3S -11.515407174 Ry :3PP002: 3P* -7.842939322 Ry :3P 002: 3P -7.528691403 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.759 0.000 0.000 44.759 :1S 003: 1S -91.802671629 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060310 0.000000 14883.186694 14889.247004 :RTO002: 2 27.389514 0.000000 31233.449596 31260.839110 :RTO003: 3 71.053883 0.000000 1081.934184 1152.988066 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229255 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99626 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233312 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003794 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002637 :DIS : CHARGE DISTANCE ( 0.0008125 for atom 1 spin 1) 0.0004852 :BIG check (qbig,qrms,qtot) 0.271D-03 0.382D-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 5.42166 DISTAN 0.0001534 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002869 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 0.9955 Expected 0.0141 Next 0.0074 All 0.9966 :INFO : Bounds 0.749D-01 0.200D+00 0.135D+02 0.749D-01 :DIRM : MEMORY 8/8 RESCALE 3.470 RED 0.995 PRED 0.014 NEXT 0.007 :INFO : DMIXM and Projections 0.749D-01 0.741D-02 :DIRP : |BROYD|= 0.924D-04 |PRATT|= 0.170D-03 ANGLE= 105.3 DEGREES :DIRB : |BROYD|= 0.257D-03 |PRATT|= 0.107D-02 ANGLE= 137.1 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285432 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.419287 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.247 0.000 0.000 16.247 partial forces :FOR003: 3.ATOM 88.910 0.000 0.000 -88.910 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.247 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.910 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.247000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.910000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE115:115. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.27617 *10**21 V / m**2 V20 TOT/SRF= 0.23917 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13809 0.00000 0.00000 -0.13809 0.00000 0.00000 0.00000 -0.13809 0.00000 0.00000 -0.13809 0.00000 0.00000 0.00000 0.27617 0.00000 0.00000 0.27617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16251 *10**21 V / m**2 V20 TOT/SRF= -1.87279 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08125 0.00000 0.00000 1.08125 0.00000 0.00000 0.00000 1.08125 0.00000 0.00000 1.08125 0.00000 0.00000 0.00000 -2.16251 0.00000 0.00000 -2.16251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12270 *10**21 V / m**2 V20 TOT/SRF= -0.97229 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56135 0.00000 0.00000 0.56135 0.00000 0.00000 0.00000 0.56135 0.00000 0.00000 0.56135 0.00000 0.00000 0.00000 -1.12270 0.00000 0.00000 -1.12270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.535 0.000 0.000 100.535 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.660 0.000 0.000 -133.660 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123349E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123349E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227354E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227354E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883169E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883169E-02 :DEN : DENSITY INTEGRALS = -6085.431347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21405 -0.45925 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69819 -0.69707 v5,v5c,v5x 0.00113 0.69819 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991285 -5.0990938 -3.5002616 -3.5002616 -3.4941652 :EIG00006: -3.4941652 -3.4926967 -3.4913614 -2.6568961 -2.6568961 :EIG00011: -2.6566770 -2.6566770 -2.6543823 -2.6540890 -1.2933480 :EIG00016: -1.2931636 -1.2926708 -1.2923989 -1.2921533 -1.2921533 :EIG00021: -1.2918083 -1.2918083 -1.2912358 -1.2911794 -0.3411570 :EIG00026: -0.1912904 0.0510458 0.1603723 0.2194632 0.2194632 :EIG00031: 0.2363437 0.3184754 0.3266392 0.3266392 0.3345229 :EIG00036: 0.3934457 0.4071356 0.4071356 0.4355322 0.5387183 :EIG00041: 0.6562936 0.6797224 0.6797224 0.7231769 0.7356292 :EIG00046: 0.8017553 0.8206442 0.8206442 0.9997478 1.0035988 :EIG00051: 1.0963724 1.1740718 1.1740718 1.2265970 1.2309657 :EIG00056: 1.3163013 1.3192394 1.3192394 1.5213174 1.5213174 :EIG00061: 1.5233056 1.5233056 1.5713319 1.6142329 1.6514676 :EIG00066: 1.6514676 1.6726870 1.7211563 1.7273245 1.8539457 :EIG00071: 1.9640865 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181848 0.243891 2.00000000 :BAN00031: 31 0.222175 0.268633 2.00000000 :BAN00032: 32 0.235705 0.334019 2.00000000 :BAN00033: 33 0.265382 0.334019 2.00000000 :BAN00034: 34 0.273365 0.347915 2.00000000 :BAN00035: 35 0.287661 0.376320 2.00000000 :BAN00036: 36 0.298899 0.393450 1.93037870 :BAN00037: 37 0.338483 0.422850 1.89614263 :BAN00038: 38 0.338937 0.429602 1.86969404 :BAN00039: 39 0.369160 0.524236 0.19821506 :BAN00040: 40 0.369725 0.554673 0.10556957 :BAN00041: 41 0.439704 0.662255 0.00000000 :BAN00042: 42 0.439744 0.679753 0.00000000 :BAN00043: 43 0.601468 0.820733 0.00000000 :BAN00044: 44 0.605666 0.839679 0.00000000 :BAN00045: 45 0.631589 0.911779 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235799 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2516 0.0254 2.1568 4.3519 0.0000 1.3152 1.2593 1.2120 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2512 6.0953 -3.4392 0.0150 -0.5037 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1784 0.4134 0.2125 6.2366 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.251386 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124120 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6309 -0.2162 0.0770 -0.2023 9.9194 -1.2919 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3715 0.1370 1.0561 0.2170 0.0580 0.3045 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165112 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878147 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1366 -4.7856 6.0410 -2.6363 0.0086 -0.2621 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2401 0.1899 0.3357 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.116000 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312757775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3995687903 = 26.1934961082 sum_i Sigma_oo(i)*n(i)/2= 82.0423894104 *n/2= 81.9664468628 :EORB -0.671318753352 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397401695 Ry :2S 001: 2S -59.323932265 Ry :2PP001: 2P* -51.025941237 Ry :2P 001: 2P -50.108535183 Ry :3S 001: 3S -5.989652945 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.336 0.000 0.000 -84.336 :1S 002: 1S -804.518683344 Ry :2S 002: 2S -99.917509594 Ry :2PP002: 2P* -88.775817205 Ry :2P 002: 2P -86.433285140 Ry :3S 002: 3S -11.515403654 Ry :3PP002: 3P* -7.842935829 Ry :3P 002: 3P -7.528687903 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.760 0.000 0.000 44.760 :1S 003: 1S -91.802671910 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060310 0.000000 14883.186803 14889.247113 :RTO002: 2 27.389461 0.000000 31233.449642 31260.839104 :RTO003: 3 71.053846 0.000000 1081.934198 1152.988044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351688 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229180 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285432 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339564 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008273 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003886 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002680 :DIS : CHARGE DISTANCE ( 0.0008273 for atom 1 spin 1) 0.0004946 :BIG check (qbig,qrms,qtot) 0.276D-03 0.389D-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 5.42166 DISTAN 0.0001557 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002923 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 1.0170 Expected 0.0074 Next 0.0074 All 1.0186 :INFO : Bounds 0.736D-01 0.200D+00 0.134D+02 0.736D-01 :DIRM : MEMORY 8/8 RESCALE 3.632 RED 1.017 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.736D-01 0.745D-02 :DIRP : |BROYD|= 0.256D-04 |PRATT|= 0.177D-03 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.177D-03 |PRATT|= 0.107D-02 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285469 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339574 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233325 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784367 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.419288 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.199 0.000 0.000 16.199 partial forces :FOR003: 3.ATOM 88.900 0.000 0.000 -88.900 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.199 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.900 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.199000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.900000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE116:116. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.27701 *10**21 V / m**2 V20 TOT/SRF= 0.23990 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13851 0.00000 0.00000 -0.13851 0.00000 0.00000 0.00000 -0.13851 0.00000 0.00000 -0.13851 0.00000 0.00000 0.00000 0.27701 0.00000 0.00000 0.27701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16228 *10**21 V / m**2 V20 TOT/SRF= -1.87259 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08114 0.00000 0.00000 1.08114 0.00000 0.00000 0.00000 1.08114 0.00000 0.00000 1.08114 0.00000 0.00000 0.00000 -2.16228 0.00000 0.00000 -2.16228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12273 *10**21 V / m**2 V20 TOT/SRF= -0.97232 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56137 0.00000 0.00000 0.56137 0.00000 0.00000 0.00000 0.56137 0.00000 0.00000 0.56137 0.00000 0.00000 0.00000 -1.12273 0.00000 0.00000 -1.12273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.533 0.000 0.000 100.533 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.652 0.000 0.000 -133.652 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227483E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227483E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883164E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883164E-02 :DEN : DENSITY INTEGRALS = -6085.431299 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21405 -0.45925 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69820 -0.69707 v5,v5c,v5x 0.00113 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991285 -5.0990937 -3.5002597 -3.5002597 -3.4941633 :EIG00006: -3.4941633 -3.4926964 -3.4913611 -2.6568960 -2.6568960 :EIG00011: -2.6566769 -2.6566769 -2.6543822 -2.6540889 -1.2933501 :EIG00016: -1.2931657 -1.2926729 -1.2924010 -1.2921554 -1.2921554 :EIG00021: -1.2918104 -1.2918104 -1.2912378 -1.2911814 -0.3411572 :EIG00026: -0.1912910 0.0510462 0.1603739 0.2194637 0.2194637 :EIG00031: 0.2363455 0.3184756 0.3266396 0.3266396 0.3345229 :EIG00036: 0.3934479 0.4071359 0.4071359 0.4355341 0.5387180 :EIG00041: 0.6562933 0.6797221 0.6797221 0.7231767 0.7356299 :EIG00046: 0.8017545 0.8206445 0.8206445 0.9997478 1.0035993 :EIG00051: 1.0963726 1.1740719 1.1740719 1.2265967 1.2309655 :EIG00056: 1.3163008 1.3192391 1.3192391 1.5213174 1.5213174 :EIG00061: 1.5233058 1.5233058 1.5713318 1.6142332 1.6514678 :EIG00066: 1.6514678 1.6726867 1.7211568 1.7273244 1.8539461 :EIG00071: 1.9640864 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181848 0.243891 2.00000000 :BAN00031: 31 0.222175 0.268634 2.00000000 :BAN00032: 32 0.235706 0.334020 2.00000000 :BAN00033: 33 0.265382 0.334020 2.00000000 :BAN00034: 34 0.273366 0.347915 2.00000000 :BAN00035: 35 0.287662 0.376321 2.00000000 :BAN00036: 36 0.298899 0.393452 1.93037859 :BAN00037: 37 0.338484 0.422851 1.89613955 :BAN00038: 38 0.338938 0.429602 1.86968876 :BAN00039: 39 0.369160 0.524237 0.19822160 :BAN00040: 40 0.369726 0.554673 0.10557150 :BAN00041: 41 0.439705 0.662255 0.00000000 :BAN00042: 42 0.439745 0.679752 0.00000000 :BAN00043: 43 0.601468 0.820733 0.00000000 :BAN00044: 44 0.605666 0.839679 0.00000000 :BAN00045: 45 0.631589 0.911779 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235787 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2516 0.0254 2.1568 4.3519 0.0000 1.3152 1.2593 1.2120 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2512 6.0953 -3.4392 0.0150 -0.5037 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1784 0.4134 0.2125 6.2366 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.250875 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6309 -0.2162 0.0770 -0.2023 9.9194 -1.2919 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3715 0.1370 1.0561 0.2170 0.0580 0.3045 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165080 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1366 -4.7856 6.0410 -2.6363 0.0086 -0.2621 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2401 0.1899 0.3357 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.116002 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312766490 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3995687903 = 26.1934961082 sum_i Sigma_oo(i)*n(i)/2= 82.0423894104 *n/2= 81.9664468628 :EORB -0.671318753352 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397398940 Ry :2S 001: 2S -59.323929743 Ry :2PP001: 2P* -51.025938646 Ry :2P 001: 2P -50.108532598 Ry :3S 001: 3S -5.989651578 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.339 0.000 0.000 -84.339 :1S 002: 1S -804.518686700 Ry :2S 002: 2S -99.917512425 Ry :2PP002: 2P* -88.775820115 Ry :2P 002: 2P -86.433288040 Ry :3S 002: 3S -11.515405831 Ry :3PP002: 3P* -7.842937997 Ry :3P 002: 3P -7.528690061 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.760 0.000 0.000 44.760 :1S 003: 1S -91.802672055 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060304 0.000000 14883.186777 14889.247080 :RTO002: 2 27.389497 0.000000 31233.449665 31260.839162 :RTO003: 3 71.053846 0.000000 1081.934198 1152.988043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238116 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351571 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229232 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285469 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339574 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233325 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784367 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003811 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002669 :DIS : CHARGE DISTANCE ( 0.0008191 for atom 1 spin 1) 0.0004891 :BIG check (qbig,qrms,qtot) 0.273D-03 0.385D-03 0.489D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42166 DISTAN 0.0001541 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002884 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 0.9879 Expected 0.0074 Next 0.0094 All 0.9867 :INFO : Bounds 0.746D-01 0.200D+00 0.107D+02 0.746D-01 :DIRM : MEMORY 8/8 RESCALE 3.844 RED 0.988 PRED 0.007 NEXT 0.009 :INFO : DMIXM and Projections 0.746D-01 0.938D-02 :DIRP : |BROYD|= 0.367D-04 |PRATT|= 0.188D-03 ANGLE= 84.8 DEGREES :DIRB : |BROYD|= 0.952D-04 |PRATT|= 0.108D-02 ANGLE= 106.2 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285479 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339560 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784348 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.419286 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.194 0.000 0.000 16.194 partial forces :FOR003: 3.ATOM 88.892 0.000 0.000 -88.892 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.194 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.892 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.194000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.892000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE117:117. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.27608 *10**21 V / m**2 V20 TOT/SRF= 0.23909 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13804 0.00000 0.00000 -0.13804 0.00000 0.00000 0.00000 -0.13804 0.00000 0.00000 -0.13804 0.00000 0.00000 0.00000 0.27608 0.00000 0.00000 0.27608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16284 *10**21 V / m**2 V20 TOT/SRF= -1.87308 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08142 0.00000 0.00000 1.08142 0.00000 0.00000 0.00000 1.08142 0.00000 0.00000 1.08142 0.00000 0.00000 0.00000 -2.16284 0.00000 0.00000 -2.16284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12268 *10**21 V / m**2 V20 TOT/SRF= -0.97227 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56134 0.00000 0.00000 0.56134 0.00000 0.00000 0.00000 0.56134 0.00000 0.00000 0.56134 0.00000 0.00000 0.00000 -1.12268 0.00000 0.00000 -1.12268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.523 0.000 0.000 100.523 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.655 0.000 0.000 -133.655 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123405E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123405E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227378E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227378E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883149E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883149E-02 :DEN : DENSITY INTEGRALS = -6085.431420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21405 -0.45925 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69820 -0.69707 v5,v5c,v5x 0.00113 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991297 -5.0990949 -3.5002599 -3.5002599 -3.4941635 :EIG00006: -3.4941635 -3.4926963 -3.4913610 -2.6568973 -2.6568973 :EIG00011: -2.6566782 -2.6566782 -2.6543835 -2.6540902 -1.2933486 :EIG00016: -1.2931642 -1.2926713 -1.2923994 -1.2921536 -1.2921536 :EIG00021: -1.2918086 -1.2918086 -1.2912361 -1.2911797 -0.3411570 :EIG00026: -0.1912906 0.0510462 0.1603736 0.2194636 0.2194636 :EIG00031: 0.2363451 0.3184756 0.3266396 0.3266396 0.3345228 :EIG00036: 0.3934475 0.4071359 0.4071359 0.4355338 0.5387184 :EIG00041: 0.6562936 0.6797224 0.6797224 0.7231767 0.7356299 :EIG00046: 0.8017545 0.8206446 0.8206446 0.9997479 1.0035992 :EIG00051: 1.0963724 1.1740718 1.1740718 1.2265970 1.2309659 :EIG00056: 1.3163010 1.3192393 1.3192393 1.5213175 1.5213175 :EIG00061: 1.5233060 1.5233060 1.5713321 1.6142331 1.6514678 :EIG00066: 1.6514678 1.6726866 1.7211569 1.7273244 1.8539461 :EIG00071: 1.9640863 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181848 0.243891 2.00000000 :BAN00031: 31 0.222175 0.268634 2.00000000 :BAN00032: 32 0.235706 0.334020 2.00000000 :BAN00033: 33 0.265382 0.334020 2.00000000 :BAN00034: 34 0.273366 0.347915 2.00000000 :BAN00035: 35 0.287661 0.376321 2.00000000 :BAN00036: 36 0.298899 0.393452 1.93037864 :BAN00037: 37 0.338484 0.422851 1.89614035 :BAN00038: 38 0.338938 0.429602 1.86969009 :BAN00039: 39 0.369160 0.524237 0.19822002 :BAN00040: 40 0.369726 0.554673 0.10557090 :BAN00041: 41 0.439705 0.662255 0.00000000 :BAN00042: 42 0.439745 0.679753 0.00000000 :BAN00043: 43 0.601468 0.820733 0.00000000 :BAN00044: 44 0.605666 0.839679 0.00000000 :BAN00045: 45 0.631589 0.911779 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2516 0.0254 2.1568 4.3519 0.0000 1.3152 1.2593 1.2120 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2512 6.0953 -3.4392 0.0150 -0.5037 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1784 0.4134 0.2125 6.2366 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.250988 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124123 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6309 -0.2162 0.0770 -0.2023 9.9194 -1.2919 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3715 0.1370 1.0561 0.2170 0.0580 0.3045 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165070 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878148 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1366 -4.7856 6.0410 -2.6363 0.0086 -0.2621 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2401 0.1899 0.3357 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.116001 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312755896 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3995687903 = 26.1934961082 sum_i Sigma_oo(i)*n(i)/2= 82.0423894104 *n/2= 81.9664468628 :EORB -0.671318753352 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397394983 Ry :2S 001: 2S -59.323927960 Ry :2PP001: 2P* -51.025936601 Ry :2P 001: 2P -50.108530577 Ry :3S 001: 3S -5.989651661 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.323 0.000 0.000 -84.323 :1S 002: 1S -804.518684303 Ry :2S 002: 2S -99.917510301 Ry :2PP002: 2P* -88.775817951 Ry :2P 002: 2P -86.433285881 Ry :3S 002: 3S -11.515404059 Ry :3PP002: 3P* -7.842936236 Ry :3P 002: 3P -7.528688307 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.757 0.000 0.000 44.757 :1S 003: 1S -91.802674281 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060310 0.000000 14883.186712 14889.247022 :RTO002: 2 27.389473 0.000000 31233.449655 31260.839128 :RTO003: 3 71.053897 0.000000 1081.934192 1152.988089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238097 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351610 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229206 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781484 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285479 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339560 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784348 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008229 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003854 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002654 :DIS : CHARGE DISTANCE ( 0.0008229 for atom 1 spin 1) 0.0004913 :BIG check (qbig,qrms,qtot) 0.274D-03 0.386D-03 0.491D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42166 DISTAN 0.0001540 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002892 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 1.0014 Expected 0.0094 Next 0.0079 All 1.0028 :INFO : Bounds 0.744D-01 0.200D+00 0.126D+02 0.744D-01 :DIRM : MEMORY 8/8 RESCALE 3.982 RED 1.001 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.744D-01 0.793D-02 :DIRP : |BROYD|= 0.359D-04 |PRATT|= 0.194D-03 ANGLE= 91.7 DEGREES :DIRB : |BROYD|= 0.928D-04 |PRATT|= 0.108D-02 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285477 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339582 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233334 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.419286 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.200 0.000 0.000 16.200 partial forces :FOR003: 3.ATOM 88.898 0.000 0.000 -88.898 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.200 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.898 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.200000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.898000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE118:118. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.27611 *10**21 V / m**2 V20 TOT/SRF= 0.23912 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13806 0.00000 0.00000 -0.13806 0.00000 0.00000 0.00000 -0.13806 0.00000 0.00000 -0.13806 0.00000 0.00000 0.00000 0.27611 0.00000 0.00000 0.27611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16255 *10**21 V / m**2 V20 TOT/SRF= -1.87282 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08127 0.00000 0.00000 1.08127 0.00000 0.00000 0.00000 1.08127 0.00000 0.00000 1.08127 0.00000 0.00000 0.00000 -2.16255 0.00000 0.00000 -2.16255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12269 *10**21 V / m**2 V20 TOT/SRF= -0.97228 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56134 0.00000 0.00000 0.56134 0.00000 0.00000 0.00000 0.56134 0.00000 0.00000 0.56134 0.00000 0.00000 0.00000 -1.12269 0.00000 0.00000 -1.12269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.548 0.000 0.000 100.548 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.659 0.000 0.000 -133.659 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227452E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227452E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883151E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883151E-02 :DEN : DENSITY INTEGRALS = -6085.431393 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21405 -0.45925 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69820 -0.69707 v5,v5c,v5x 0.00113 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991284 -5.0990937 -3.5002597 -3.5002597 -3.4941633 :EIG00006: -3.4941633 -3.4926951 -3.4913598 -2.6568959 -2.6568959 :EIG00011: -2.6566768 -2.6566768 -2.6543821 -2.6540888 -1.2933494 :EIG00016: -1.2931650 -1.2926721 -1.2924002 -1.2921546 -1.2921546 :EIG00021: -1.2918096 -1.2918096 -1.2912371 -1.2911807 -0.3411571 :EIG00026: -0.1912908 0.0510460 0.1603736 0.2194641 0.2194641 :EIG00031: 0.2363452 0.3184763 0.3266400 0.3266400 0.3345237 :EIG00036: 0.3934476 0.4071361 0.4071361 0.4355337 0.5387180 :EIG00041: 0.6562935 0.6797225 0.6797225 0.7231768 0.7356300 :EIG00046: 0.8017549 0.8206443 0.8206443 0.9997480 1.0035993 :EIG00051: 1.0963725 1.1740719 1.1740719 1.2265968 1.2309655 :EIG00056: 1.3163010 1.3192392 1.3192392 1.5213176 1.5213176 :EIG00061: 1.5233056 1.5233056 1.5713319 1.6142334 1.6514678 :EIG00066: 1.6514678 1.6726868 1.7211568 1.7273247 1.8539460 :EIG00071: 1.9640864 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181848 0.243892 2.00000000 :BAN00031: 31 0.222176 0.268634 2.00000000 :BAN00032: 32 0.235706 0.334020 2.00000000 :BAN00033: 33 0.265382 0.334020 2.00000000 :BAN00034: 34 0.273366 0.347916 2.00000000 :BAN00035: 35 0.287662 0.376321 2.00000000 :BAN00036: 36 0.298899 0.393452 1.93037870 :BAN00037: 37 0.338484 0.422851 1.89614071 :BAN00038: 38 0.338938 0.429602 1.86969101 :BAN00039: 39 0.369161 0.524237 0.19821822 :BAN00040: 40 0.369727 0.554673 0.10557136 :BAN00041: 41 0.439705 0.662255 0.00000000 :BAN00042: 42 0.439745 0.679753 0.00000000 :BAN00043: 43 0.601469 0.820733 0.00000000 :BAN00044: 44 0.605666 0.839679 0.00000000 :BAN00045: 45 0.631589 0.911779 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235785 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2516 0.0254 2.1568 4.3519 0.0000 1.3152 1.2593 1.2120 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2512 6.0953 -3.4392 0.0150 -0.5037 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1784 0.4134 0.2125 6.2366 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.251310 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6309 -0.2162 0.0770 -0.2023 9.9194 -1.2919 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3715 0.1370 1.0561 0.2170 0.0580 0.3045 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165100 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1366 -4.7856 6.0410 -2.6363 0.0086 -0.2621 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2401 0.1899 0.3357 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.116003 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312740395 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3995687903 = 26.1934961082 sum_i Sigma_oo(i)*n(i)/2= 82.0423894104 *n/2= 81.9664468628 :EORB -0.671318753352 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397397859 Ry :2S 001: 2S -59.323929196 Ry :2PP001: 2P* -51.025938061 Ry :2P 001: 2P -50.108532017 Ry :3S 001: 3S -5.989651116 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.340 0.000 0.000 -84.340 :1S 002: 1S -804.518684645 Ry :2S 002: 2S -99.917510824 Ry :2PP002: 2P* -88.775818435 Ry :2P 002: 2P -86.433286370 Ry :3S 002: 3S -11.515405042 Ry :3PP002: 3P* -7.842937212 Ry :3P 002: 3P -7.528689287 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.759 0.000 0.000 44.759 :1S 003: 1S -91.802670526 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060308 0.000000 14883.186732 14889.247039 :RTO002: 2 27.389490 0.000000 31233.449637 31260.839127 :RTO003: 3 71.053839 0.000000 1081.934189 1152.988028 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351553 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229231 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781488 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285477 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339582 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233334 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784345 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008174 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003820 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002646 :DIS : CHARGE DISTANCE ( 0.0008174 for atom 1 spin 1) 0.0004880 :BIG check (qbig,qrms,qtot) 0.272D-03 0.384D-03 0.488D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42166 DISTAN 0.0001541 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002876 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 0.9973 Expected 0.0079 Next 0.0076 All 0.9946 :INFO : Bounds 0.748D-01 0.200D+00 0.131D+02 0.748D-01 :DIRM : MEMORY 8/8 RESCALE 4.110 RED 0.997 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.748D-01 0.761D-02 :DIRP : |BROYD|= 0.486D-05 |PRATT|= 0.202D-03 ANGLE= 110.4 DEGREES :DIRB : |BROYD|= 0.132D-04 |PRATT|= 0.108D-02 ANGLE= 128.0 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285476 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233335 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784346 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.419285 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.208 0.000 0.000 16.208 partial forces :FOR003: 3.ATOM 88.900 0.000 0.000 -88.900 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.208 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.900 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.208000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.900000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE119:119. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.27619 *10**21 V / m**2 V20 TOT/SRF= 0.23919 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13810 0.00000 0.00000 -0.13810 0.00000 0.00000 0.00000 -0.13810 0.00000 0.00000 -0.13810 0.00000 0.00000 0.00000 0.27619 0.00000 0.00000 0.27619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16251 *10**21 V / m**2 V20 TOT/SRF= -1.87279 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08126 0.00000 0.00000 1.08126 0.00000 0.00000 0.00000 1.08126 0.00000 0.00000 1.08126 0.00000 0.00000 0.00000 -2.16251 0.00000 0.00000 -2.16251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12269 *10**21 V / m**2 V20 TOT/SRF= -0.97228 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56135 0.00000 0.00000 0.56135 0.00000 0.00000 0.00000 0.56135 0.00000 0.00000 0.56135 0.00000 0.00000 0.00000 -1.12269 0.00000 0.00000 -1.12269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.547 0.000 0.000 100.547 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.658 0.000 0.000 -133.658 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123407E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123407E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227452E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227452E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883155E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883155E-02 :DEN : DENSITY INTEGRALS = -6085.431380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21405 -0.45925 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69820 -0.69707 v5,v5c,v5x 0.00113 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991287 -5.0990940 -3.5002598 -3.5002598 -3.4941634 :EIG00006: -3.4941634 -3.4926953 -3.4913599 -2.6568962 -2.6568962 :EIG00011: -2.6566771 -2.6566771 -2.6543824 -2.6540892 -1.2933493 :EIG00016: -1.2931649 -1.2926721 -1.2924001 -1.2921545 -1.2921545 :EIG00021: -1.2918095 -1.2918095 -1.2912370 -1.2911806 -0.3411571 :EIG00026: -0.1912908 0.0510460 0.1603736 0.2194641 0.2194641 :EIG00031: 0.2363451 0.3184762 0.3266399 0.3266399 0.3345236 :EIG00036: 0.3934476 0.4071361 0.4071361 0.4355337 0.5387180 :EIG00041: 0.6562935 0.6797224 0.6797224 0.7231768 0.7356300 :EIG00046: 0.8017549 0.8206444 0.8206444 0.9997480 1.0035993 :EIG00051: 1.0963725 1.1740719 1.1740719 1.2265968 1.2309655 :EIG00056: 1.3163009 1.3192393 1.3192393 1.5213175 1.5213175 :EIG00061: 1.5233056 1.5233056 1.5713319 1.6142333 1.6514678 :EIG00066: 1.6514678 1.6726868 1.7211567 1.7273247 1.8539460 :EIG00071: 1.9640864 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181848 0.243892 2.00000000 :BAN00031: 31 0.222176 0.268634 2.00000000 :BAN00032: 32 0.235706 0.334020 2.00000000 :BAN00033: 33 0.265382 0.334020 2.00000000 :BAN00034: 34 0.273366 0.347916 2.00000000 :BAN00035: 35 0.287662 0.376321 2.00000000 :BAN00036: 36 0.298899 0.393452 1.93037869 :BAN00037: 37 0.338484 0.422851 1.89614071 :BAN00038: 38 0.338938 0.429602 1.86969098 :BAN00039: 39 0.369161 0.524237 0.19821834 :BAN00040: 40 0.369727 0.554673 0.10557128 :BAN00041: 41 0.439705 0.662255 0.00000000 :BAN00042: 42 0.439745 0.679753 0.00000000 :BAN00043: 43 0.601469 0.820733 0.00000000 :BAN00044: 44 0.605666 0.839679 0.00000000 :BAN00045: 45 0.631589 0.911779 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2516 0.0254 2.1568 4.3519 0.0000 1.3152 1.2593 1.2120 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2512 6.0953 -3.4392 0.0150 -0.5037 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1784 0.4134 0.2125 6.2366 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.251278 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124125 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6309 -0.2162 0.0770 -0.2023 9.9194 -1.2919 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3715 0.1370 1.0561 0.2170 0.0580 0.3045 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165096 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1366 -4.7856 6.0410 -2.6363 0.0086 -0.2621 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2401 0.1899 0.3357 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.116003 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312746425 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3995687903 = 26.1934961082 sum_i Sigma_oo(i)*n(i)/2= 82.0423894104 *n/2= 81.9664468628 :EORB -0.671318753352 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397398189 Ry :2S 001: 2S -59.323929429 Ry :2PP001: 2P* -51.025938305 Ry :2P 001: 2P -50.108532260 Ry :3S 001: 3S -5.989651230 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.341 0.000 0.000 -84.341 :1S 002: 1S -804.518684630 Ry :2S 002: 2S -99.917510781 Ry :2PP002: 2P* -88.775818397 Ry :2P 002: 2P -86.433286331 Ry :3S 002: 3S -11.515404960 Ry :3PP002: 3P* -7.842937131 Ry :3P 002: 3P -7.528689205 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.759 0.000 0.000 44.759 :1S 003: 1S -91.802671418 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060308 0.000000 14883.186734 14889.247042 :RTO002: 2 27.389488 0.000000 31233.449637 31260.839125 :RTO003: 3 71.053854 0.000000 1081.934191 1152.988045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229228 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781488 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285476 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233335 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784346 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003824 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002647 :DIS : CHARGE DISTANCE ( 0.0008180 for atom 1 spin 1) 0.0004883 :BIG check (qbig,qrms,qtot) 0.273D-03 0.384D-03 0.488D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42166 DISTAN 0.0001542 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002878 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 1.0008 Expected 0.0076 Next 0.0061 All 1.0008 :INFO : Bounds 0.747D-01 0.200D+00 0.163D+02 0.747D-01 :DIRM : MEMORY 8/8 RESCALE 4.155 RED 1.001 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.747D-01 0.614D-02 :DIRP : |BROYD|= 0.985D-05 |PRATT|= 0.204D-03 ANGLE= 119.2 DEGREES :DIRB : |BROYD|= 0.416D-04 |PRATT|= 0.108D-02 ANGLE= 143.7 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285471 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233336 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784354 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.419285 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.206 0.000 0.000 16.206 partial forces :FOR003: 3.ATOM 88.899 0.000 0.000 -88.899 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.206 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.899 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.206000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.899000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE120:120. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.27622 *10**21 V / m**2 V20 TOT/SRF= 0.23922 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13811 0.00000 0.00000 -0.13811 0.00000 0.00000 0.00000 -0.13811 0.00000 0.00000 -0.13811 0.00000 0.00000 0.00000 0.27622 0.00000 0.00000 0.27622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16245 *10**21 V / m**2 V20 TOT/SRF= -1.87274 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08122 0.00000 0.00000 1.08122 0.00000 0.00000 0.00000 1.08122 0.00000 0.00000 1.08122 0.00000 0.00000 0.00000 -2.16245 0.00000 0.00000 -2.16245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12270 *10**21 V / m**2 V20 TOT/SRF= -0.97229 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56135 0.00000 0.00000 0.56135 0.00000 0.00000 0.00000 0.56135 0.00000 0.00000 0.56135 0.00000 0.00000 0.00000 -1.12270 0.00000 0.00000 -1.12270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.544 0.000 0.000 100.544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.657 0.000 0.000 -133.657 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123400E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123400E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227432E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227432E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883152E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883152E-02 :DEN : DENSITY INTEGRALS = -6085.431357 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21405 -0.45925 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69820 -0.69707 v5,v5c,v5x 0.00113 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991286 -5.0990938 -3.5002603 -3.5002603 -3.4941639 :EIG00006: -3.4941639 -3.4926956 -3.4913603 -2.6568961 -2.6568961 :EIG00011: -2.6566770 -2.6566770 -2.6543824 -2.6540891 -1.2933493 :EIG00016: -1.2931649 -1.2926720 -1.2924001 -1.2921546 -1.2921546 :EIG00021: -1.2918096 -1.2918096 -1.2912371 -1.2911807 -0.3411573 :EIG00026: -0.1912908 0.0510458 0.1603730 0.2194637 0.2194637 :EIG00031: 0.2363446 0.3184760 0.3266396 0.3266396 0.3345234 :EIG00036: 0.3934470 0.4071359 0.4071359 0.4355332 0.5387180 :EIG00041: 0.6562934 0.6797224 0.6797224 0.7231769 0.7356297 :EIG00046: 0.8017551 0.8206443 0.8206443 0.9997479 1.0035992 :EIG00051: 1.0963724 1.1740718 1.1740718 1.2265970 1.2309655 :EIG00056: 1.3163010 1.3192393 1.3192393 1.5213175 1.5213175 :EIG00061: 1.5233056 1.5233056 1.5713319 1.6142330 1.6514678 :EIG00066: 1.6514678 1.6726869 1.7211565 1.7273245 1.8539459 :EIG00071: 1.9640864 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181848 0.243891 2.00000000 :BAN00031: 31 0.222175 0.268634 2.00000000 :BAN00032: 32 0.235706 0.334020 2.00000000 :BAN00033: 33 0.265382 0.334020 2.00000000 :BAN00034: 34 0.273366 0.347915 2.00000000 :BAN00035: 35 0.287661 0.376321 2.00000000 :BAN00036: 36 0.298899 0.393451 1.93037874 :BAN00037: 37 0.338484 0.422851 1.89614141 :BAN00038: 38 0.338938 0.429602 1.86969209 :BAN00039: 39 0.369161 0.524237 0.19821693 :BAN00040: 40 0.369726 0.554673 0.10557082 :BAN00041: 41 0.439705 0.662255 0.00000000 :BAN00042: 42 0.439745 0.679753 0.00000000 :BAN00043: 43 0.601469 0.820733 0.00000000 :BAN00044: 44 0.605666 0.839679 0.00000000 :BAN00045: 45 0.631589 0.911779 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2516 0.0254 2.1568 4.3519 0.0000 1.3152 1.2593 1.2120 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2512 6.0953 -3.4392 0.0150 -0.5037 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1784 0.4134 0.2125 6.2366 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.251324 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6309 -0.2162 0.0770 -0.2023 9.9194 -1.2919 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3715 0.1370 1.0561 0.2170 0.0580 0.3045 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165120 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878148 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1366 -4.7856 6.0410 -2.6363 0.0086 -0.2621 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2401 0.1899 0.3357 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.116001 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312759416 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3995687903 = 26.1934961082 sum_i Sigma_oo(i)*n(i)/2= 82.0423894104 *n/2= 81.9664468628 :EORB -0.671318753352 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397398791 Ry :2S 001: 2S -59.323929752 Ry :2PP001: 2P* -51.025938658 Ry :2P 001: 2P -50.108532610 Ry :3S 001: 3S -5.989651667 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.339 0.000 0.000 -84.339 :1S 002: 1S -804.518684475 Ry :2S 002: 2S -99.917510724 Ry :2PP002: 2P* -88.775818324 Ry :2P 002: 2P -86.433286261 Ry :3S 002: 3S -11.515404996 Ry :3PP002: 3P* -7.842937167 Ry :3P 002: 3P -7.528689242 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.759 0.000 0.000 44.759 :1S 003: 1S -91.802671895 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060311 0.000000 14883.186743 14889.247054 :RTO002: 2 27.389487 0.000000 31233.449643 31260.839130 :RTO003: 3 71.053849 0.000000 1081.934192 1152.988041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238103 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351599 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229220 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285471 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233336 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784354 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003832 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002664 :DIS : CHARGE DISTANCE ( 0.0008209 for atom 1 spin 1) 0.0004902 :BIG check (qbig,qrms,qtot) 0.274D-03 0.386D-03 0.490D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42166 DISTAN 0.0001546 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002888 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 1.0030 Expected 0.0061 Next 0.0055 All 1.0034 :INFO : Bounds 0.745D-01 0.200D+00 0.182D+02 0.745D-01 :DIRM : MEMORY 8/8 RESCALE 4.185 RED 1.003 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.745D-01 0.549D-02 :DIRP : |BROYD|= 0.107D-04 |PRATT|= 0.205D-03 ANGLE= 120.8 DEGREES :DIRB : |BROYD|= 0.462D-04 |PRATT|= 0.108D-02 ANGLE= 143.1 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233339 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.419286 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.205 0.000 0.000 16.205 partial forces :FOR003: 3.ATOM 88.898 0.000 0.000 -88.898 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.205 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.898 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.205000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.898000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE121:121. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.27626 *10**21 V / m**2 V20 TOT/SRF= 0.23925 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13813 0.00000 0.00000 -0.13813 0.00000 0.00000 0.00000 -0.13813 0.00000 0.00000 -0.13813 0.00000 0.00000 0.00000 0.27626 0.00000 0.00000 0.27626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16237 *10**21 V / m**2 V20 TOT/SRF= -1.87267 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08118 0.00000 0.00000 1.08118 0.00000 0.00000 0.00000 1.08118 0.00000 0.00000 1.08118 0.00000 0.00000 0.00000 -2.16237 0.00000 0.00000 -2.16237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12271 *10**21 V / m**2 V20 TOT/SRF= -0.97230 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56136 0.00000 0.00000 0.56136 0.00000 0.00000 0.00000 0.56136 0.00000 0.00000 0.56136 0.00000 0.00000 0.00000 -1.12271 0.00000 0.00000 -1.12271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.537 0.000 0.000 100.537 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.655 0.000 0.000 -133.655 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123395E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227410E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227410E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883145E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883145E-02 :DEN : DENSITY INTEGRALS = -6085.431343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54927 v5,v5c,v5x -1.21405 -0.45925 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69820 -0.69707 v5,v5c,v5x 0.00113 0.69820 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991283 -5.0990936 -3.5002610 -3.5002610 -3.4941646 :EIG00006: -3.4941646 -3.4926963 -3.4913610 -2.6568959 -2.6568959 :EIG00011: -2.6566768 -2.6566768 -2.6543821 -2.6540889 -1.2933491 :EIG00016: -1.2931647 -1.2926718 -1.2923999 -1.2921545 -1.2921545 :EIG00021: -1.2918095 -1.2918095 -1.2912371 -1.2911807 -0.3411575 :EIG00026: -0.1912909 0.0510455 0.1603722 0.2194631 0.2194631 :EIG00031: 0.2363437 0.3184756 0.3266391 0.3266391 0.3345230 :EIG00036: 0.3934461 0.4071355 0.4071355 0.4355324 0.5387181 :EIG00041: 0.6562933 0.6797224 0.6797224 0.7231770 0.7356293 :EIG00046: 0.8017553 0.8206442 0.8206442 0.9997478 1.0035991 :EIG00051: 1.0963723 1.1740716 1.1740716 1.2265973 1.2309655 :EIG00056: 1.3163012 1.3192393 1.3192393 1.5213174 1.5213174 :EIG00061: 1.5233056 1.5233056 1.5713318 1.6142326 1.6514678 :EIG00066: 1.6514678 1.6726871 1.7211562 1.7273243 1.8539459 :EIG00071: 1.9640865 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181847 0.243891 2.00000000 :BAN00031: 31 0.222175 0.268633 2.00000000 :BAN00032: 32 0.235705 0.334019 2.00000000 :BAN00033: 33 0.265381 0.334019 2.00000000 :BAN00034: 34 0.273365 0.347915 2.00000000 :BAN00035: 35 0.287661 0.376320 2.00000000 :BAN00036: 36 0.298899 0.393450 1.93037883 :BAN00037: 37 0.338483 0.422850 1.89614240 :BAN00038: 38 0.338937 0.429601 1.86969359 :BAN00039: 39 0.369160 0.524236 0.19821509 :BAN00040: 40 0.369725 0.554672 0.10557010 :BAN00041: 41 0.439704 0.662255 0.00000000 :BAN00042: 42 0.439744 0.679753 0.00000000 :BAN00043: 43 0.601468 0.820733 0.00000000 :BAN00044: 44 0.605666 0.839679 0.00000000 :BAN00045: 45 0.631589 0.911779 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235796 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2516 0.0254 2.1568 4.3519 0.0000 1.3152 1.2593 1.2120 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2512 6.0953 -3.4392 0.0150 -0.5037 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1784 0.4134 0.2125 6.2366 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.251347 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124123 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6309 -0.2162 0.0770 -0.2023 9.9194 -1.2919 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3715 0.1370 1.0561 0.2170 0.0580 0.3045 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.165153 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1366 -4.7856 6.0410 -2.6363 0.0086 -0.2621 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2401 0.1899 0.3357 0.2217 0.0986 0.2560 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.115999 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312775369 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3995687903 = 26.1934961082 sum_i Sigma_oo(i)*n(i)/2= 82.0423894104 *n/2= 81.9664468628 :EORB -0.671318753352 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397399310 Ry :2S 001: 2S -59.323930076 Ry :2PP001: 2P* -51.025938996 Ry :2P 001: 2P -50.108532948 Ry :3S 001: 3S -5.989652364 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.336 0.000 0.000 -84.336 :1S 002: 1S -804.518683824 Ry :2S 002: 2S -99.917510262 Ry :2PP002: 2P* -88.775817831 Ry :2P 002: 2P -86.433285772 Ry :3S 002: 3S -11.515404851 Ry :3PP002: 3P* -7.842937025 Ry :3P 002: 3P -7.528689105 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.758 0.000 0.000 44.758 :1S 003: 1S -91.802672322 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060316 0.000000 14883.186745 14889.247061 :RTO002: 2 27.389482 0.000000 31233.449644 31260.839127 :RTO003: 3 71.053838 0.000000 1081.934192 1152.988030 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351660 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229207 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781461 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339564 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233339 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008258 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003845 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002689 :DIS : CHARGE DISTANCE ( 0.0008258 for atom 1 spin 1) 0.0004931 :BIG check (qbig,qrms,qtot) 0.275D-03 0.388D-03 0.493D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42166 DISTAN 0.0001551 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002901 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 1.0038 Expected 0.0055 Next 0.2464 All 1.0042 :INFO : Bounds 0.741D-01 0.200D+00 0.406D+00 0.741D-01 :DIRM : MEMORY 8/8 RESCALE 4.651 RED 1.004 PRED 0.005 NEXT 0.246 :INFO : DMIXM and Projections 0.741D-01 0.246D+00 :DIRP : |BROYD|= 0.226D-02 |PRATT|= 0.228D-03 ANGLE= 50.1 DEGREES :DIRB : |BROYD|= 0.114D-01 |PRATT|= 0.108D-02 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5286931 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341215 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232323 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782997 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.419287 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.201 0.000 0.000 16.201 partial forces :FOR003: 3.ATOM 88.897 0.000 0.000 -88.897 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.201 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.897 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.201000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.897000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE122:122. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.27529 *10**21 V / m**2 V20 TOT/SRF= 0.23840 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13764 0.00000 0.00000 -0.13764 0.00000 0.00000 0.00000 -0.13764 0.00000 0.00000 -0.13764 0.00000 0.00000 0.00000 0.27529 0.00000 0.00000 0.27529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24295E+00 :EFG002: EFG = -2.16853 *10**21 V / m**2 V20 TOT/SRF= -1.87800 -0.01090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08426 0.00000 0.00000 1.08426 0.00000 0.00000 0.00000 1.08426 0.00000 0.00000 1.08426 0.00000 0.00000 0.00000 -2.16853 0.00000 0.00000 -2.16853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12201 *10**21 V / m**2 V20 TOT/SRF= -0.97169 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56100 0.00000 0.00000 0.56100 0.00000 0.00000 0.00000 0.56100 0.00000 0.00000 0.56100 0.00000 0.00000 0.00000 -1.12201 0.00000 0.00000 -1.12201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.687 0.000 0.000 101.687 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.935 0.000 0.000 -133.935 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124729E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124729E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234097E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234097E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883975E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883975E-02 :DEN : DENSITY INTEGRALS = -6085.431825 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45904 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52152 -0.54926 v5,v5c,v5x -1.21386 -0.45904 -0.75482 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69823 -0.69709 v5,v5c,v5x 0.00114 0.69823 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991797 -5.0991450 -3.5001407 -3.5001407 -3.4940444 :EIG00006: -3.4940444 -3.4925640 -3.4912286 -2.6569453 -2.6569453 :EIG00011: -2.6567262 -2.6567262 -2.6544240 -2.6541307 -1.2934148 :EIG00016: -1.2932304 -1.2927368 -1.2924649 -1.2922045 -1.2922045 :EIG00021: -1.2918595 -1.2918595 -1.2912838 -1.2912274 -0.3411242 :EIG00026: -0.1912862 0.0510917 0.1605111 0.2195640 0.2195640 :EIG00031: 0.2364794 0.3185494 0.3267283 0.3267283 0.3346054 :EIG00036: 0.3935878 0.4072002 0.4072002 0.4356490 0.5387012 :EIG00041: 0.6563076 0.6797266 0.6797266 0.7231637 0.7356900 :EIG00046: 0.8017173 0.8206551 0.8206551 0.9997614 1.0036184 :EIG00051: 1.0963903 1.1741013 1.1741013 1.2265434 1.2309588 :EIG00056: 1.3162786 1.3192337 1.3192337 1.5213291 1.5213291 :EIG00061: 1.5233018 1.5233018 1.5713357 1.6143056 1.6514732 :EIG00066: 1.6514732 1.6726669 1.7212017 1.7273609 1.8539591 :EIG00071: 1.9640754 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181944 0.243979 2.00000000 :BAN00031: 31 0.222232 0.268741 2.00000000 :BAN00032: 32 0.235798 0.334127 2.00000000 :BAN00033: 33 0.265479 0.334127 2.00000000 :BAN00034: 34 0.273461 0.348031 2.00000000 :BAN00035: 35 0.287775 0.376398 2.00000000 :BAN00036: 36 0.298935 0.393592 1.93037120 :BAN00037: 37 0.338622 0.422917 1.89598863 :BAN00038: 38 0.339079 0.429672 1.86947341 :BAN00039: 39 0.369292 0.524270 0.19847565 :BAN00040: 40 0.369857 0.554703 0.10569111 :BAN00041: 41 0.439776 0.662269 0.00000000 :BAN00042: 42 0.439816 0.679757 0.00000000 :BAN00043: 43 0.601488 0.820710 0.00000000 :BAN00044: 44 0.605674 0.839685 0.00000000 :BAN00045: 45 0.631608 0.911816 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88766 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234714 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2507 0.0254 2.1568 4.3518 0.0000 1.3151 1.2590 1.2120 2.4645 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0952 -3.4391 0.0150 -0.5037 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1785 0.4134 0.2125 6.2357 0.3247 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.255374 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6309 -0.2162 0.0770 -0.2023 9.9194 -1.2920 0.0002 -2.0318 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3715 0.1371 1.0563 0.2171 0.0580 0.3046 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.160601 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878418 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1367 -4.7855 6.0410 -2.6363 0.0086 -0.2621 0.0015 -0.4350 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2402 0.1900 0.3358 0.2217 0.0987 0.2561 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116434 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.310948504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3995687903 = 26.1934961082 sum_i Sigma_oo(i)*n(i)/2= 82.0423894104 *n/2= 81.9664468628 :EORB -0.671318753352 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397283585 Ry :2S 001: 2S -59.323844913 Ry :2PP001: 2P* -51.025850654 Ry :2P 001: 2P -50.108444856 Ry :3S 001: 3S -5.989532062 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.057 0.000 0.000 -85.057 :1S 002: 1S -804.518838376 Ry :2S 002: 2S -99.917628291 Ry :2PP002: 2P* -88.775941790 Ry :2P 002: 2P -86.433408984 Ry :3S 002: 3S -11.515466432 Ry :3PP002: 3P* -7.842998019 Ry :3P 002: 3P -7.528749225 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.894 0.000 0.000 44.894 :1S 003: 1S -91.802647814 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059424 0.000000 14883.185769 14889.245193 :RTO002: 2 27.390746 0.000000 31233.449844 31260.840590 :RTO003: 3 71.055961 0.000000 1081.934201 1152.990162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248575 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5286931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341215 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232323 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782997 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001177 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001110 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001218 :DIS : CHARGE DISTANCE ( 0.0001218 for atom 3 spin 1) 0.0001168 :BIG check (qbig,qrms,qtot) 0.406D-04 0.827D-04 0.117D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42171 DISTAN 0.0000976 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000533 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.4636 Expected 0.2464 Next 0.9967 All 0.2157 :INFO : Bounds 0.148D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.133 RED 0.464 PRED 0.246 NEXT 0.997 :INFO : DMIXM and Projections 0.100D+00 0.997D+00 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.173D-03 ANGLE= 10.0 DEGREES :DIRB : |BROYD|= 0.335D-03 |PRATT|= 0.315D-03 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5286785 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341167 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.419045 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.630 0.000 0.000 16.630 partial forces :FOR003: 3.ATOM 89.041 0.000 0.000 -89.041 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.630 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.041 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.630000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.041000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE123:123. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.27595 *10**21 V / m**2 V20 TOT/SRF= 0.23898 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13798 0.00000 0.00000 -0.13798 0.00000 0.00000 0.00000 -0.13798 0.00000 0.00000 -0.13798 0.00000 0.00000 0.00000 0.27595 0.00000 0.00000 0.27595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24295E+00 :EFG002: EFG = -2.16788 *10**21 V / m**2 V20 TOT/SRF= -1.87744 -0.01087 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08394 0.00000 0.00000 1.08394 0.00000 0.00000 0.00000 1.08394 0.00000 0.00000 1.08394 0.00000 0.00000 0.00000 -2.16788 0.00000 0.00000 -2.16788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12194 *10**21 V / m**2 V20 TOT/SRF= -0.97163 -0.02407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56097 0.00000 0.00000 0.56097 0.00000 0.00000 0.00000 0.56097 0.00000 0.00000 0.56097 0.00000 0.00000 0.00000 -1.12194 0.00000 0.00000 -1.12194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.862 0.000 0.000 101.862 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.026 0.000 0.000 -134.026 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233894E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233894E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883864E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883864E-02 :DEN : DENSITY INTEGRALS = -6085.431912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45904 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02775 0.52151 -0.54926 v5,v5c,v5x -1.21386 -0.45904 -0.75482 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69823 -0.69710 v5,v5c,v5x 0.00114 0.69823 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991788 -5.0991441 -3.5001483 -3.5001483 -3.4940521 :EIG00006: -3.4940521 -3.4925690 -3.4912336 -2.6569444 -2.6569444 :EIG00011: -2.6567253 -2.6567253 -2.6544239 -2.6541306 -1.2934076 :EIG00016: -1.2932233 -1.2927295 -1.2924576 -1.2921989 -1.2921989 :EIG00021: -1.2918539 -1.2918539 -1.2912788 -1.2912224 -0.3411252 :EIG00026: -0.1912869 0.0510879 0.1605069 0.2195615 0.2195615 :EIG00031: 0.2364739 0.3185457 0.3267254 0.3267254 0.3346024 :EIG00036: 0.3935807 0.4071984 0.4071984 0.4356424 0.5386974 :EIG00041: 0.6563070 0.6797250 0.6797250 0.7231626 0.7356862 :EIG00046: 0.8017189 0.8206521 0.8206521 0.9997592 1.0036153 :EIG00051: 1.0963887 1.1741017 1.1741017 1.2265429 1.2309550 :EIG00056: 1.3162802 1.3192330 1.3192330 1.5213288 1.5213288 :EIG00061: 1.5232985 1.5232985 1.5713330 1.6143045 1.6514718 :EIG00066: 1.6514718 1.6726666 1.7211987 1.7273609 1.8539552 :EIG00071: 1.9640744 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181942 0.243975 2.00000000 :BAN00031: 31 0.222230 0.268737 2.00000000 :BAN00032: 32 0.235796 0.334124 2.00000000 :BAN00033: 33 0.265475 0.334124 2.00000000 :BAN00034: 34 0.273458 0.348027 2.00000000 :BAN00035: 35 0.287770 0.376395 2.00000000 :BAN00036: 36 0.298930 0.393585 1.93037014 :BAN00037: 37 0.338617 0.422916 1.89599529 :BAN00038: 38 0.339074 0.429671 1.86948324 :BAN00039: 39 0.369287 0.524267 0.19846377 :BAN00040: 40 0.369852 0.554699 0.10568755 :BAN00041: 41 0.439771 0.662268 0.00000000 :BAN00042: 42 0.439811 0.679755 0.00000000 :BAN00043: 43 0.601486 0.820708 0.00000000 :BAN00044: 44 0.605672 0.839684 0.00000000 :BAN00045: 45 0.631605 0.911814 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88766 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2509 0.0254 2.1568 4.3517 0.0000 1.3222 1.2608 1.2117 2.4562 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1640 -0.2506 6.0954 -3.4390 0.0150 -0.5043 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2800 0.1792 0.4131 0.2130 6.2359 0.3246 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.236600 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1332 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6273 -0.2164 0.0780 -0.2021 9.9194 -1.2920 0.0002 -2.0331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3751 0.1371 1.0552 0.2172 0.0579 0.3045 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.153418 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878388 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0408 -2.6364 0.0086 -0.2622 0.0015 -0.4357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2394 0.1903 0.3359 0.2214 0.0986 0.2559 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.121005 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312942662 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4048471181 = 26.1937175284 sum_i Sigma_oo(i)*n(i)/2= 82.0436778596 *n/2= 82.0882789756 :EORB -0.688451845244 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397308534 Ry :2S 001: 2S -59.323861913 Ry :2PP001: 2P* -51.025868753 Ry :2P 001: 2P -50.108462857 Ry :3S 001: 3S -5.989539163 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.178 0.000 0.000 -85.178 :1S 002: 1S -804.518813130 Ry :2S 002: 2S -99.917608509 Ry :2PP002: 2P* -88.775921015 Ry :2P 002: 2P -86.433388334 Ry :3S 002: 3S -11.515459175 Ry :3PP002: 3P* -7.842990922 Ry :3P 002: 3P -7.528742342 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.913 0.000 0.000 44.913 :1S 003: 1S -91.802651289 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060777 0.000000 14883.186203 14889.246980 :RTO002: 2 27.388896 0.000000 31233.449642 31260.838538 :RTO003: 3 71.056342 0.000000 1081.934195 1152.990536 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343390 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230377 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5286785 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341167 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002106 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000808 :DIS : CHARGE DISTANCE ( 0.0005818 for atom 1 spin 1) 0.0002911 :BIG check (qbig,qrms,qtot) 0.194D-03 0.255D-03 0.291D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42167 DISTAN 0.0002527 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004810 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 6.6384 Expected 0.9967 Next 0.1161 All 7.6814 :INFO : Bounds 0.502D-01 0.200D+00 0.861D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.136 RED 6.638 PRED 0.997 NEXT 0.116 :INFO : DMIXM and Projections 0.502D-01 0.116D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.223D-03 ANGLE= 49.7 DEGREES :DIRB : |BROYD|= 0.622D-03 |PRATT|= 0.121D-02 ANGLE= 50.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5286747 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.684 0.000 0.000 16.684 partial forces :FOR003: 3.ATOM 89.113 0.000 0.000 -89.113 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.684 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.113 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.684000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.113000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE124:124. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.27567 *10**21 V / m**2 V20 TOT/SRF= 0.23874 0.02273 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13784 0.00000 0.00000 -0.13784 0.00000 0.00000 0.00000 -0.13784 0.00000 0.00000 -0.13784 0.00000 0.00000 0.00000 0.27567 0.00000 0.00000 0.27567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24295E+00 :EFG002: EFG = -2.16780 *10**21 V / m**2 V20 TOT/SRF= -1.87737 -0.01086 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08390 0.00000 0.00000 1.08390 0.00000 0.00000 0.00000 1.08390 0.00000 0.00000 1.08390 0.00000 0.00000 0.00000 -2.16780 0.00000 0.00000 -2.16780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12202 *10**21 V / m**2 V20 TOT/SRF= -0.97169 -0.02406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56101 0.00000 0.00000 0.56101 0.00000 0.00000 0.00000 0.56101 0.00000 0.00000 0.56101 0.00000 0.00000 0.00000 -1.12202 0.00000 0.00000 -1.12202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.790 0.000 0.000 101.790 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.986 0.000 0.000 -133.986 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124763E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124763E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233605E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233605E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883870E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883870E-02 :DEN : DENSITY INTEGRALS = -6085.431957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45905 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52152 -0.54926 v5,v5c,v5x -1.21387 -0.45905 -0.75482 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69823 -0.69709 v5,v5c,v5x 0.00114 0.69823 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991781 -5.0991434 -3.5001468 -3.5001468 -3.4940506 :EIG00006: -3.4940506 -3.4925694 -3.4912340 -2.6569438 -2.6569438 :EIG00011: -2.6567247 -2.6567247 -2.6544233 -2.6541300 -1.2934085 :EIG00016: -1.2932242 -1.2927305 -1.2924586 -1.2922000 -1.2922000 :EIG00021: -1.2918550 -1.2918550 -1.2912798 -1.2912234 -0.3411261 :EIG00026: -0.1912868 0.0510873 0.1605044 0.2195602 0.2195602 :EIG00031: 0.2364732 0.3185462 0.3267245 0.3267245 0.3346029 :EIG00036: 0.3935807 0.4071976 0.4071976 0.4356435 0.5386989 :EIG00041: 0.6563064 0.6797262 0.6797262 0.7231642 0.7356863 :EIG00046: 0.8017205 0.8206524 0.8206524 0.9997598 1.0036157 :EIG00051: 1.0963888 1.1741005 1.1741005 1.2265451 1.2309562 :EIG00056: 1.3162805 1.3192335 1.3192335 1.5213285 1.5213285 :EIG00061: 1.5232994 1.5232994 1.5713337 1.6143024 1.6514722 :EIG00066: 1.6514722 1.6726679 1.7211986 1.7273598 1.8539558 :EIG00071: 1.9640756 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181939 0.243974 2.00000000 :BAN00031: 31 0.222230 0.268737 2.00000000 :BAN00032: 32 0.235794 0.334123 2.00000000 :BAN00033: 33 0.265474 0.334123 2.00000000 :BAN00034: 34 0.273457 0.348026 2.00000000 :BAN00035: 35 0.287770 0.376395 2.00000000 :BAN00036: 36 0.298931 0.393585 1.93037088 :BAN00037: 37 0.338616 0.422914 1.89599617 :BAN00038: 38 0.339073 0.429669 1.86948414 :BAN00039: 39 0.369286 0.524268 0.19846141 :BAN00040: 40 0.369851 0.554699 0.10568740 :BAN00041: 41 0.439773 0.662268 0.00000000 :BAN00042: 42 0.439812 0.679756 0.00000000 :BAN00043: 43 0.601487 0.820710 0.00000000 :BAN00044: 44 0.605673 0.839684 0.00000000 :BAN00045: 45 0.631606 0.911813 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88766 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234979 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2509 0.0254 2.1568 4.3517 0.0000 1.3222 1.2608 1.2117 2.4562 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1640 -0.2506 6.0954 -3.4390 0.0150 -0.5043 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2800 0.1792 0.4131 0.2130 6.2360 0.3246 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.235984 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124238 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1332 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6273 -0.2164 0.0780 -0.2021 9.9194 -1.2920 0.0002 -2.0331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3751 0.1371 1.0552 0.2172 0.0579 0.3045 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.153453 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878384 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0408 -2.6364 0.0086 -0.2622 0.0015 -0.4357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2394 0.1903 0.3359 0.2214 0.0986 0.2559 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.121005 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312959883 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4048471181 = 26.1937175284 sum_i Sigma_oo(i)*n(i)/2= 82.0436778596 *n/2= 82.0882789756 :EORB -0.688451845244 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397299121 Ry :2S 001: 2S -59.323854248 Ry :2PP001: 2P* -51.025860793 Ry :2P 001: 2P -50.108454925 Ry :3S 001: 3S -5.989537878 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.123 0.000 0.000 -85.123 :1S 002: 1S -804.518817621 Ry :2S 002: 2S -99.917612481 Ry :2PP002: 2P* -88.775925116 Ry :2P 002: 2P -86.433392419 Ry :3S 002: 3S -11.515460435 Ry :3PP002: 3P* -7.842992132 Ry :3P 002: 3P -7.528743497 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.900 0.000 0.000 44.900 :1S 003: 1S -91.802652784 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060819 0.000000 14883.186045 14889.246864 :RTO002: 2 27.388878 0.000000 31233.449728 31260.838606 :RTO003: 3 71.056316 0.000000 1081.934196 1152.990513 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247329 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230355 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783841 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5286747 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002209 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000762 :DIS : CHARGE DISTANCE ( 0.0006120 for atom 1 spin 1) 0.0003030 :BIG check (qbig,qrms,qtot) 0.204D-03 0.267D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42169 DISTAN 0.0002487 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004739 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 0.9848 Expected 0.1161 Next 0.0997 All 0.9851 :INFO : Bounds 0.509D-01 0.200D+00 0.100D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.138 RED 0.985 PRED 0.116 NEXT 0.100 :INFO : DMIXM and Projections 0.509D-01 0.997D-01 :DIRP : |BROYD|= 0.283D-03 |PRATT|= 0.223D-03 ANGLE= 117.0 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.121D-02 ANGLE= 134.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5286713 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232294 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783231 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438146 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.667 0.000 0.000 16.667 partial forces :FOR003: 3.ATOM 89.086 0.000 0.000 -89.086 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.667 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.086 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.667000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.086000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE125:125. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.27671 *10**21 V / m**2 V20 TOT/SRF= 0.23964 0.02276 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13835 0.00000 0.00000 -0.13835 0.00000 0.00000 0.00000 -0.13835 0.00000 0.00000 -0.13835 0.00000 0.00000 0.00000 0.27671 0.00000 0.00000 0.27671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.16760 *10**21 V / m**2 V20 TOT/SRF= -1.87720 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08380 0.00000 0.00000 1.08380 0.00000 0.00000 0.00000 1.08380 0.00000 0.00000 1.08380 0.00000 0.00000 0.00000 -2.16760 0.00000 0.00000 -2.16760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12183 *10**21 V / m**2 V20 TOT/SRF= -0.97153 -0.02406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56091 0.00000 0.00000 0.56091 0.00000 0.00000 0.00000 0.56091 0.00000 0.00000 0.56091 0.00000 0.00000 0.00000 -1.12183 0.00000 0.00000 -1.12183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.913 0.000 0.000 101.913 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.082 0.000 0.000 -134.082 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125150E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125150E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233971E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233971E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883780E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883780E-02 :DEN : DENSITY INTEGRALS = -6085.432038 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45904 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02775 0.52151 -0.54926 v5,v5c,v5x -1.21387 -0.45904 -0.75482 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69824 -0.69710 v5,v5c,v5x 0.00114 0.69824 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991768 -5.0991421 -3.5001550 -3.5001550 -3.4940588 :EIG00006: -3.4940588 -3.4925730 -3.4912376 -2.6569423 -2.6569423 :EIG00011: -2.6567232 -2.6567232 -2.6544224 -2.6541291 -1.2934019 :EIG00016: -1.2932175 -1.2927236 -1.2924517 -1.2921940 -1.2921940 :EIG00021: -1.2918490 -1.2918490 -1.2912743 -1.2912178 -0.3411259 :EIG00026: -0.1912876 0.0510860 0.1605037 0.2195592 0.2195592 :EIG00031: 0.2364690 0.3185420 0.3267230 0.3267230 0.3345986 :EIG00036: 0.3935746 0.4071968 0.4071968 0.4356363 0.5386957 :EIG00041: 0.6563067 0.6797238 0.6797238 0.7231614 0.7356830 :EIG00046: 0.8017187 0.8206508 0.8206508 0.9997576 1.0036135 :EIG00051: 1.0963878 1.1741018 1.1741018 1.2265428 1.2309530 :EIG00056: 1.3162811 1.3192324 1.3192324 1.5213284 1.5213284 :EIG00061: 1.5232973 1.5232973 1.5713313 1.6143033 1.6514711 :EIG00066: 1.6514711 1.6726657 1.7211966 1.7273602 1.8539531 :EIG00071: 1.9640733 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181940 0.243972 2.00000000 :BAN00031: 31 0.222229 0.268733 2.00000000 :BAN00032: 32 0.235795 0.334121 2.00000000 :BAN00033: 33 0.265473 0.334121 2.00000000 :BAN00034: 34 0.273455 0.348023 2.00000000 :BAN00035: 35 0.287766 0.376393 2.00000000 :BAN00036: 36 0.298927 0.393579 1.93036938 :BAN00037: 37 0.338612 0.422914 1.89600168 :BAN00038: 38 0.339069 0.429670 1.86949249 :BAN00039: 39 0.369284 0.524264 0.19845311 :BAN00040: 40 0.369848 0.554697 0.10568335 :BAN00041: 41 0.439767 0.662268 0.00000000 :BAN00042: 42 0.439807 0.679754 0.00000000 :BAN00043: 43 0.601484 0.820707 0.00000000 :BAN00044: 44 0.605671 0.839683 0.00000000 :BAN00045: 45 0.631603 0.911812 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88765 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234998 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2510 0.0254 2.1568 4.3517 0.0000 1.3222 1.2608 1.2117 2.4562 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1640 -0.2506 6.0954 -3.4390 0.0150 -0.5043 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2800 0.1792 0.4131 0.2130 6.2360 0.3246 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.237498 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124232 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1331 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6273 -0.2164 0.0780 -0.2021 9.9194 -1.2920 0.0002 -2.0331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3751 0.1371 1.0552 0.2172 0.0579 0.3045 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.153702 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878382 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0408 -2.6364 0.0086 -0.2622 0.0015 -0.4357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2394 0.1903 0.3359 0.2214 0.0986 0.2559 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.120983 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312952163 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4048471181 = 26.1937175284 sum_i Sigma_oo(i)*n(i)/2= 82.0436778596 *n/2= 82.0882789756 :EORB -0.688451845244 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397325672 Ry :2S 001: 2S -59.323874031 Ry :2PP001: 2P* -51.025881539 Ry :2P 001: 2P -50.108475584 Ry :3S 001: 3S -5.989545199 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.231 0.000 0.000 -85.231 :1S 002: 1S -804.518794170 Ry :2S 002: 2S -99.917593239 Ry :2PP002: 2P* -88.775905062 Ry :2P 002: 2P -86.433372468 Ry :3S 002: 3S -11.515453054 Ry :3PP002: 3P* -7.842984937 Ry :3P 002: 3P -7.528736521 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.930 0.000 0.000 44.930 :1S 003: 1S -91.802651199 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060766 0.000000 14883.186518 14889.247283 :RTO002: 2 27.388871 0.000000 31233.449480 31260.838351 :RTO003: 3 71.056262 0.000000 1081.934190 1152.990452 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247090 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343678 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230302 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783823 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5286713 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232294 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000678 :DIS : CHARGE DISTANCE ( 0.0005624 for atom 1 spin 1) 0.0002780 :BIG check (qbig,qrms,qtot) 0.187D-03 0.246D-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 5.42163 DISTAN 0.0002562 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004882 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 1.0302 Expected 0.0997 Next 0.0469 All 1.0303 :INFO : Bounds 0.494D-01 0.200D+00 0.213D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.142 RED 1.030 PRED 0.100 NEXT 0.047 :INFO : DMIXM and Projections 0.494D-01 0.469D-01 :DIRP : |BROYD|= 0.913D-03 |PRATT|= 0.224D-03 ANGLE= 108.4 DEGREES :DIRB : |BROYD|= 0.235D-02 |PRATT|= 0.121D-02 ANGLE= 145.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5286093 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340908 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232283 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438151 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.682 0.000 0.000 16.682 partial forces :FOR003: 3.ATOM 89.152 0.000 0.000 -89.152 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.682 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.152 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.682000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.152000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42262E+00 :EFG001: EFG = 0.28113 *10**21 V / m**2 V20 TOT/SRF= 0.24347 0.02278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14057 0.00000 0.00000 -0.14057 0.00000 0.00000 0.00000 -0.14057 0.00000 0.00000 -0.14057 0.00000 0.00000 0.00000 0.28113 0.00000 0.00000 0.28113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.16631 *10**21 V / m**2 V20 TOT/SRF= -1.87608 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08315 0.00000 0.00000 1.08315 0.00000 0.00000 0.00000 1.08315 0.00000 0.00000 1.08315 0.00000 0.00000 0.00000 -2.16631 0.00000 0.00000 -2.16631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12124 *10**21 V / m**2 V20 TOT/SRF= -0.97102 -0.02400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56062 0.00000 0.00000 0.56062 0.00000 0.00000 0.00000 0.56062 0.00000 0.00000 0.56062 0.00000 0.00000 0.00000 -1.12124 0.00000 0.00000 -1.12124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.997 0.000 0.000 101.997 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.296 0.000 0.000 -134.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126224E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233960E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233960E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883315E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883315E-02 :DEN : DENSITY INTEGRALS = -6085.433927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52150 -0.45906 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02775 0.52150 -0.54925 v5,v5c,v5x -1.21388 -0.45906 -0.75481 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69825 -0.69711 v5,v5c,v5x 0.00114 0.69825 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991678 -5.0991331 -3.5001579 -3.5001579 -3.4940617 :EIG00006: -3.4940617 -3.4925682 -3.4912328 -2.6569330 -2.6569330 :EIG00011: -2.6567139 -2.6567139 -2.6544167 -2.6541234 -1.2933808 :EIG00016: -1.2931965 -1.2927020 -1.2924301 -1.2921778 -1.2921778 :EIG00021: -1.2918328 -1.2918328 -1.2912601 -1.2912037 -0.3411326 :EIG00026: -0.1912924 0.0510771 0.1604940 0.2195584 0.2195584 :EIG00031: 0.2364617 0.3185398 0.3267217 0.3267217 0.3345969 :EIG00036: 0.3935681 0.4071959 0.4071959 0.4356329 0.5386887 :EIG00041: 0.6563028 0.6797261 0.6797261 0.7231626 0.7356747 :EIG00046: 0.8017196 0.8206459 0.8206459 0.9997529 1.0036076 :EIG00051: 1.0963865 1.1741002 1.1741002 1.2265469 1.2309438 :EIG00056: 1.3162846 1.3192314 1.3192314 1.5213267 1.5213267 :EIG00061: 1.5232935 1.5232935 1.5713240 1.6142932 1.6514717 :EIG00066: 1.6514717 1.6726653 1.7211924 1.7273532 1.8539438 :EIG00071: 1.9640720 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181933 0.243965 2.00000000 :BAN00031: 31 0.222228 0.268729 2.00000000 :BAN00032: 32 0.235791 0.334120 2.00000000 :BAN00033: 33 0.265465 0.334120 2.00000000 :BAN00034: 34 0.273450 0.348022 2.00000000 :BAN00035: 35 0.287762 0.376389 2.00000000 :BAN00036: 36 0.298922 0.393572 1.93037181 :BAN00037: 37 0.338607 0.422912 1.89601345 :BAN00038: 38 0.339063 0.429667 1.86951103 :BAN00039: 39 0.369285 0.524260 0.19841809 :BAN00040: 40 0.369850 0.554688 0.10568562 :BAN00041: 41 0.439766 0.662264 0.00000000 :BAN00042: 42 0.439806 0.679756 0.00000000 :BAN00043: 43 0.601486 0.820706 0.00000000 :BAN00044: 44 0.605673 0.839681 0.00000000 :BAN00045: 45 0.631601 0.911804 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88765 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2509 0.0254 2.1568 4.3517 0.0000 1.3222 1.2609 1.2117 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1640 -0.2506 6.0954 -3.4390 0.0150 -0.5044 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2800 0.1792 0.4131 0.2130 6.2360 0.3246 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.240755 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124241 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1332 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6273 -0.2164 0.0780 -0.2021 9.9194 -1.2920 0.0002 -2.0331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3751 0.1371 1.0552 0.2172 0.0579 0.3045 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.155280 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878373 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0408 -2.6364 0.0086 -0.2622 0.0015 -0.4357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2394 0.1903 0.3359 0.2214 0.0986 0.2559 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.120918 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312584473 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4048471181 = 26.1937175284 sum_i Sigma_oo(i)*n(i)/2= 82.0436778596 *n/2= 82.0882789756 :EORB -0.688451845244 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397341642 Ry :2S 001: 2S -59.323871437 Ry :2PP001: 2P* -51.025880993 Ry :2P 001: 2P -50.108474864 Ry :3S 001: 3S -5.989544561 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.380 0.000 0.000 -85.380 :1S 002: 1S -804.518719135 Ry :2S 002: 2S -99.917534855 Ry :2PP002: 2P* -88.775843708 Ry :2P 002: 2P -86.433311488 Ry :3S 002: 3S -11.515431498 Ry :3PP002: 3P* -7.842963897 Ry :3P 002: 3P -7.528716125 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.992 0.000 0.000 44.992 :1S 003: 1S -91.802659304 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060817 0.000000 14883.187451 14889.248268 :RTO002: 2 27.388899 0.000000 31233.449017 31260.837916 :RTO003: 3 71.055960 0.000000 1081.934175 1152.990136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247305 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343582 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230385 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783729 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5286093 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340908 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232283 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006419 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001614 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000325 :DIS : CHARGE DISTANCE ( 0.0006419 for atom 1 spin 1) 0.0002786 :BIG check (qbig,qrms,qtot) 0.214D-03 0.271D-03 0.279D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42140 DISTAN 0.0002770 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0005306 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 1.0840 Expected 0.0469 Next 0.0402 All 1.0866 :INFO : Bounds 0.455D-01 0.200D+00 0.249D+01 0.455D-01 :DIRM : MEMORY 8/8 RESCALE 4.145 RED 1.084 PRED 0.047 NEXT 0.040 :INFO : DMIXM and Projections 0.455D-01 0.402D-01 :DIRP : |BROYD|= 0.228D-03 |PRATT|= 0.223D-03 ANGLE= 127.8 DEGREES :DIRB : |BROYD|= 0.710D-03 |PRATT|= 0.121D-02 ANGLE= 158.1 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285972 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232301 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783875 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438147 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.617 0.000 0.000 16.617 partial forces :FOR003: 3.ATOM 89.304 0.000 0.000 -89.304 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.617 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.304 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.617000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.304000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42262E+00 :EFG001: EFG = 0.28247 *10**21 V / m**2 V20 TOT/SRF= 0.24463 0.02279 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14124 0.00000 0.00000 -0.14124 0.00000 0.00000 0.00000 -0.14124 0.00000 0.00000 -0.14124 0.00000 0.00000 0.00000 0.28247 0.00000 0.00000 0.28247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.16625 *10**21 V / m**2 V20 TOT/SRF= -1.87603 -0.01074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08312 0.00000 0.00000 1.08312 0.00000 0.00000 0.00000 1.08312 0.00000 0.00000 1.08312 0.00000 0.00000 0.00000 -2.16625 0.00000 0.00000 -2.16625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12106 *10**21 V / m**2 V20 TOT/SRF= -0.97087 -0.02399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56053 0.00000 0.00000 0.56053 0.00000 0.00000 0.00000 0.56053 0.00000 0.00000 0.56053 0.00000 0.00000 0.00000 -1.12106 0.00000 0.00000 -1.12106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.964 0.000 0.000 101.964 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.323 0.000 0.000 -134.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126494E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126494E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233997E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883211E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883211E-02 :DEN : DENSITY INTEGRALS = -6085.434176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02775 0.52151 -0.54925 v5,v5c,v5x -1.21388 -0.45907 -0.75481 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69825 -0.69711 v5,v5c,v5x 0.00114 0.69825 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991656 -5.0991309 -3.5001582 -3.5001582 -3.4940619 :EIG00006: -3.4940619 -3.4925682 -3.4912328 -2.6569308 -2.6569308 :EIG00011: -2.6567117 -2.6567117 -2.6544153 -2.6541220 -1.2933785 :EIG00016: -1.2931941 -1.2926995 -1.2924276 -1.2921763 -1.2921763 :EIG00021: -1.2918313 -1.2918313 -1.2912590 -1.2912026 -0.3411345 :EIG00026: -0.1912937 0.0510756 0.1604914 0.2195574 0.2195574 :EIG00031: 0.2364599 0.3185384 0.3267208 0.3267208 0.3345951 :EIG00036: 0.3935669 0.4071952 0.4071952 0.4356325 0.5386881 :EIG00041: 0.6563017 0.6797267 0.6797267 0.7231628 0.7356728 :EIG00046: 0.8017189 0.8206455 0.8206455 0.9997518 1.0036068 :EIG00051: 1.0963864 1.1740992 1.1740992 1.2265485 1.2309424 :EIG00056: 1.3162851 1.3192312 1.3192312 1.5213262 1.5213262 :EIG00061: 1.5232937 1.5232937 1.5713226 1.6142900 1.6514721 :EIG00066: 1.6514721 1.6726650 1.7211918 1.7273505 1.8539424 :EIG00071: 1.9640718 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181931 0.243964 2.00000000 :BAN00031: 31 0.222227 0.268727 2.00000000 :BAN00032: 32 0.235789 0.334119 2.00000000 :BAN00033: 33 0.265463 0.334119 2.00000000 :BAN00034: 34 0.273448 0.348020 2.00000000 :BAN00035: 35 0.287760 0.376388 2.00000000 :BAN00036: 36 0.298921 0.393571 1.93037278 :BAN00037: 37 0.338605 0.422911 1.89601578 :BAN00038: 38 0.339061 0.429666 1.86951403 :BAN00039: 39 0.369284 0.524260 0.19841174 :BAN00040: 40 0.369849 0.554686 0.10568567 :BAN00041: 41 0.439766 0.662263 0.00000000 :BAN00042: 42 0.439805 0.679757 0.00000000 :BAN00043: 43 0.601487 0.820706 0.00000000 :BAN00044: 44 0.605674 0.839680 0.00000000 :BAN00045: 45 0.631601 0.911803 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88765 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2509 0.0254 2.1568 4.3517 0.0000 1.3222 1.2609 1.2117 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1640 -0.2506 6.0954 -3.4390 0.0150 -0.5044 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2800 0.1792 0.4131 0.2130 6.2360 0.3246 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.241010 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124242 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1332 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6273 -0.2164 0.0780 -0.2021 9.9194 -1.2920 0.0002 -2.0331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3751 0.1371 1.0552 0.2172 0.0579 0.3045 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.155593 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878369 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0408 -2.6364 0.0086 -0.2622 0.0015 -0.4357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2394 0.1903 0.3359 0.2214 0.0986 0.2559 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.120900 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312555980 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4048471181 = 26.1937175284 sum_i Sigma_oo(i)*n(i)/2= 82.0436778596 *n/2= 82.0882789756 :EORB -0.688451845244 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397341382 Ry :2S 001: 2S -59.323868082 Ry :2PP001: 2P* -51.025877923 Ry :2P 001: 2P -50.108471771 Ry :3S 001: 3S -5.989544355 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.383 0.000 0.000 -85.383 :1S 002: 1S -804.518710320 Ry :2S 002: 2S -99.917528440 Ry :2PP002: 2P* -88.775836894 Ry :2P 002: 2P -86.433304725 Ry :3S 002: 3S -11.515429260 Ry :3PP002: 3P* -7.842961719 Ry :3P 002: 3P -7.528714018 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.003 0.000 0.000 45.003 :1S 003: 1S -91.802661486 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060842 0.000000 14883.187604 14889.248446 :RTO002: 2 27.388901 0.000000 31233.449027 31260.837928 :RTO003: 3 71.055885 0.000000 1081.934174 1152.990058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247297 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343615 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285972 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232301 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783875 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000370 :DIS : CHARGE DISTANCE ( 0.0006698 for atom 1 spin 1) 0.0002888 :BIG check (qbig,qrms,qtot) 0.223D-03 0.282D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42135 DISTAN 0.0002853 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0005446 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 1.0282 Expected 0.0402 Next 0.0388 All 1.0265 :INFO : Bounds 0.443D-01 0.200D+00 0.257D+01 0.443D-01 :DIRM : MEMORY 8/8 RESCALE 4.149 RED 1.028 PRED 0.040 NEXT 0.039 :INFO : DMIXM and Projections 0.443D-01 0.388D-01 :DIRP : |BROYD|= 0.715D-04 |PRATT|= 0.224D-03 ANGLE= 149.4 DEGREES :DIRB : |BROYD|= 0.303D-03 |PRATT|= 0.121D-02 ANGLE= 167.8 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285960 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232317 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438147 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.581 0.000 0.000 16.581 partial forces :FOR003: 3.ATOM 89.320 0.000 0.000 -89.320 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.581 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.320 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.581000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.320000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42262E+00 :EFG001: EFG = 0.28297 *10**21 V / m**2 V20 TOT/SRF= 0.24506 0.02279 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14149 0.00000 0.00000 -0.14149 0.00000 0.00000 0.00000 -0.14149 0.00000 0.00000 -0.14149 0.00000 0.00000 0.00000 0.28297 0.00000 0.00000 0.28297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.16640 *10**21 V / m**2 V20 TOT/SRF= -1.87615 -0.01074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08320 0.00000 0.00000 1.08320 0.00000 0.00000 0.00000 1.08320 0.00000 0.00000 1.08320 0.00000 0.00000 0.00000 -2.16640 0.00000 0.00000 -2.16640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12100 *10**21 V / m**2 V20 TOT/SRF= -0.97081 -0.02399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56050 0.00000 0.00000 0.56050 0.00000 0.00000 0.00000 0.56050 0.00000 0.00000 0.56050 0.00000 0.00000 0.00000 -1.12100 0.00000 0.00000 -1.12100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.926 0.000 0.000 101.926 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.317 0.000 0.000 -134.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126572E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234044E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234044E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883191E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883191E-02 :DEN : DENSITY INTEGRALS = -6085.434132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52151 -0.54925 v5,v5c,v5x -1.21388 -0.45907 -0.75481 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69826 -0.69711 v5,v5c,v5x 0.00114 0.69826 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991651 -5.0991303 -3.5001579 -3.5001579 -3.4940616 :EIG00006: -3.4940616 -3.4925690 -3.4912335 -2.6569303 -2.6569303 :EIG00011: -2.6567112 -2.6567112 -2.6544150 -2.6541217 -1.2933793 :EIG00016: -1.2931949 -1.2927003 -1.2924284 -1.2921771 -1.2921771 :EIG00021: -1.2918321 -1.2918321 -1.2912599 -1.2912035 -0.3411350 :EIG00026: -0.1912940 0.0510757 0.1604907 0.2195567 0.2195567 :EIG00031: 0.2364595 0.3185376 0.3267203 0.3267203 0.3345938 :EIG00036: 0.3935668 0.4071948 0.4071948 0.4356327 0.5386887 :EIG00041: 0.6563014 0.6797268 0.6797268 0.7231627 0.7356725 :EIG00046: 0.8017180 0.8206460 0.8206460 0.9997516 1.0036070 :EIG00051: 1.0963864 1.1740987 1.1740987 1.2265492 1.2309426 :EIG00056: 1.3162850 1.3192312 1.3192312 1.5213260 1.5213260 :EIG00061: 1.5232945 1.5232945 1.5713225 1.6142887 1.6514724 :EIG00066: 1.6514724 1.6726647 1.7211919 1.7273494 1.8539425 :EIG00071: 1.9640717 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181930 0.243963 2.00000000 :BAN00031: 31 0.222226 0.268726 2.00000000 :BAN00032: 32 0.235788 0.334118 2.00000000 :BAN00033: 33 0.265462 0.334118 2.00000000 :BAN00034: 34 0.273447 0.348020 2.00000000 :BAN00035: 35 0.287759 0.376387 2.00000000 :BAN00036: 36 0.298921 0.393571 1.93037323 :BAN00037: 37 0.338605 0.422911 1.89601605 :BAN00038: 38 0.339061 0.429665 1.86951391 :BAN00039: 39 0.369284 0.524260 0.19841144 :BAN00040: 40 0.369849 0.554686 0.10568536 :BAN00041: 41 0.439765 0.662262 0.00000000 :BAN00042: 42 0.439805 0.679757 0.00000000 :BAN00043: 43 0.601487 0.820706 0.00000000 :BAN00044: 44 0.605674 0.839680 0.00000000 :BAN00045: 45 0.631601 0.911803 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88765 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2509 0.0254 2.1568 4.3517 0.0000 1.3222 1.2609 1.2117 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1640 -0.2506 6.0954 -3.4390 0.0150 -0.5044 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2800 0.1792 0.4131 0.2130 6.2360 0.3246 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.240775 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124241 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1332 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6273 -0.2164 0.0780 -0.2021 9.9194 -1.2920 0.0002 -2.0331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3751 0.1371 1.0552 0.2172 0.0580 0.3045 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.155628 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0408 -2.6364 0.0086 -0.2622 0.0015 -0.4357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2394 0.1903 0.3359 0.2214 0.0986 0.2559 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.120893 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312579296 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4048471181 = 26.1937175284 sum_i Sigma_oo(i)*n(i)/2= 82.0436778596 *n/2= 82.0882789756 :EORB -0.688451845244 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397339012 Ry :2S 001: 2S -59.323865745 Ry :2PP001: 2P* -51.025875536 Ry :2P 001: 2P -50.108469390 Ry :3S 001: 3S -5.989544291 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.365 0.000 0.000 -85.365 :1S 002: 1S -804.518713137 Ry :2S 002: 2S -99.917530936 Ry :2PP002: 2P* -88.775839471 Ry :2P 002: 2P -86.433307292 Ry :3S 002: 3S -11.515430189 Ry :3PP002: 3P* -7.842962627 Ry :3P 002: 3P -7.528714898 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.004 0.000 0.000 45.004 :1S 003: 1S -91.802662125 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060856 0.000000 14883.187600 14889.248456 :RTO002: 2 27.388897 0.000000 31233.449097 31260.837994 :RTO003: 3 71.055865 0.000000 1081.934174 1152.990040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343656 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230390 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285960 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232317 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006810 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001620 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000389 :DIS : CHARGE DISTANCE ( 0.0006810 for atom 1 spin 1) 0.0002940 :BIG check (qbig,qrms,qtot) 0.227D-03 0.286D-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 5.42134 DISTAN 0.0002890 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0005507 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 1.0120 Expected 0.0388 Next 0.0382 All 1.0113 :INFO : Bounds 0.438D-01 0.200D+00 0.262D+01 0.438D-01 :DIRM : MEMORY 8/8 RESCALE 4.153 RED 1.012 PRED 0.039 NEXT 0.038 :INFO : DMIXM and Projections 0.438D-01 0.382D-01 :DIRP : |BROYD|= 0.389D-04 |PRATT|= 0.224D-03 ANGLE= 20.1 DEGREES :DIRB : |BROYD|= 0.185D-03 |PRATT|= 0.121D-02 ANGLE= 9.1 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232305 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783890 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438148 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.561 0.000 0.000 16.561 partial forces :FOR003: 3.ATOM 89.313 0.000 0.000 -89.313 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.561 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.313 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.561000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.313000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42262E+00 :EFG001: EFG = 0.28277 *10**21 V / m**2 V20 TOT/SRF= 0.24489 0.02279 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14139 0.00000 0.00000 -0.14139 0.00000 0.00000 0.00000 -0.14139 0.00000 0.00000 -0.14139 0.00000 0.00000 0.00000 0.28277 0.00000 0.00000 0.28277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.16629 *10**21 V / m**2 V20 TOT/SRF= -1.87606 -0.01074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08315 0.00000 0.00000 1.08315 0.00000 0.00000 0.00000 1.08315 0.00000 0.00000 1.08315 0.00000 0.00000 0.00000 -2.16629 0.00000 0.00000 -2.16629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12103 *10**21 V / m**2 V20 TOT/SRF= -0.97084 -0.02399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56052 0.00000 0.00000 0.56052 0.00000 0.00000 0.00000 0.56052 0.00000 0.00000 0.56052 0.00000 0.00000 0.00000 -1.12103 0.00000 0.00000 -1.12103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.944 0.000 0.000 101.944 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.320 0.000 0.000 -134.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126538E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126538E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234002E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234002E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883199E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883199E-02 :DEN : DENSITY INTEGRALS = -6085.434105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52151 -0.54925 v5,v5c,v5x -1.21388 -0.45907 -0.75481 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69826 -0.69711 v5,v5c,v5x 0.00114 0.69826 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991652 -5.0991305 -3.5001582 -3.5001582 -3.4940619 :EIG00006: -3.4940619 -3.4925688 -3.4912333 -2.6569304 -2.6569304 :EIG00011: -2.6567113 -2.6567113 -2.6544150 -2.6541217 -1.2933794 :EIG00016: -1.2931951 -1.2927004 -1.2924285 -1.2921773 -1.2921773 :EIG00021: -1.2918323 -1.2918323 -1.2912601 -1.2912036 -0.3411349 :EIG00026: -0.1912940 0.0510755 0.1604909 0.2195569 0.2195569 :EIG00031: 0.2364595 0.3185379 0.3267204 0.3267204 0.3345944 :EIG00036: 0.3935667 0.4071949 0.4071949 0.4356324 0.5386883 :EIG00041: 0.6563014 0.6797266 0.6797266 0.7231627 0.7356725 :EIG00046: 0.8017185 0.8206457 0.8206457 0.9997517 1.0036068 :EIG00051: 1.0963864 1.1740989 1.1740989 1.2265489 1.2309424 :EIG00056: 1.3162850 1.3192311 1.3192311 1.5213260 1.5213260 :EIG00061: 1.5232940 1.5232940 1.5713225 1.6142892 1.6514722 :EIG00066: 1.6514722 1.6726649 1.7211917 1.7273499 1.8539424 :EIG00071: 1.9640718 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181930 0.243963 2.00000000 :BAN00031: 31 0.222227 0.268727 2.00000000 :BAN00032: 32 0.235789 0.334119 2.00000000 :BAN00033: 33 0.265462 0.334119 2.00000000 :BAN00034: 34 0.273448 0.348020 2.00000000 :BAN00035: 35 0.287760 0.376387 2.00000000 :BAN00036: 36 0.298921 0.393571 1.93037299 :BAN00037: 37 0.338605 0.422911 1.89601605 :BAN00038: 38 0.339061 0.429665 1.86951418 :BAN00039: 39 0.369284 0.524259 0.19841132 :BAN00040: 40 0.369849 0.554686 0.10568545 :BAN00041: 41 0.439765 0.662262 0.00000000 :BAN00042: 42 0.439805 0.679757 0.00000000 :BAN00043: 43 0.601487 0.820706 0.00000000 :BAN00044: 44 0.605674 0.839680 0.00000000 :BAN00045: 45 0.631601 0.911802 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88765 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234994 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2509 0.0254 2.1568 4.3517 0.0000 1.3222 1.2609 1.2117 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1640 -0.2506 6.0954 -3.4390 0.0150 -0.5044 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2800 0.1792 0.4131 0.2130 6.2360 0.3246 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.240898 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124242 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1332 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6273 -0.2164 0.0780 -0.2021 9.9194 -1.2920 0.0002 -2.0331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3751 0.1371 1.0552 0.2172 0.0580 0.3045 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.155623 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0408 -2.6364 0.0086 -0.2622 0.0015 -0.4357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2394 0.1903 0.3359 0.2214 0.0986 0.2559 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.120896 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312583052 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4048471181 = 26.1937175284 sum_i Sigma_oo(i)*n(i)/2= 82.0436778596 *n/2= 82.0882789756 :EORB -0.688451845244 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397340609 Ry :2S 001: 2S -59.323867191 Ry :2PP001: 2P* -51.025877026 Ry :2P 001: 2P -50.108470875 Ry :3S 001: 3S -5.989544492 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.374 0.000 0.000 -85.374 :1S 002: 1S -804.518712602 Ry :2S 002: 2S -99.917530532 Ry :2PP002: 2P* -88.775839035 Ry :2P 002: 2P -86.433306860 Ry :3S 002: 3S -11.515430334 Ry :3PP002: 3P* -7.842962777 Ry :3P 002: 3P -7.528715056 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.004 0.000 0.000 45.004 :1S 003: 1S -91.802661816 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060849 0.000000 14883.187611 14889.248460 :RTO002: 2 27.388905 0.000000 31233.449071 31260.837976 :RTO003: 3 71.055869 0.000000 1081.934175 1152.990044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230396 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340825 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232305 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783890 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006753 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001603 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000385 :DIS : CHARGE DISTANCE ( 0.0006753 for atom 1 spin 1) 0.0002914 :BIG check (qbig,qrms,qtot) 0.225D-03 0.284D-03 0.291D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42134 DISTAN 0.0002868 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0005470 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 0.9928 Expected 0.0382 Next 0.0304 All 0.9931 :INFO : Bounds 0.441D-01 0.200D+00 0.329D+01 0.441D-01 :DIRM : MEMORY 8/8 RESCALE 4.157 RED 0.993 PRED 0.038 NEXT 0.030 :INFO : DMIXM and Projections 0.441D-01 0.304D-01 :DIRP : |BROYD|= 0.119D-02 |PRATT|= 0.224D-03 ANGLE= 10.0 DEGREES :DIRB : |BROYD|= 0.629D-02 |PRATT|= 0.121D-02 ANGLE= 6.8 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285806 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231781 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784063 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438148 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.570 0.000 0.000 16.570 partial forces :FOR003: 3.ATOM 89.316 0.000 0.000 -89.316 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.570 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.316 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.570000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.316000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.28064 *10**21 V / m**2 V20 TOT/SRF= 0.24304 0.02271 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14032 0.00000 0.00000 -0.14032 0.00000 0.00000 0.00000 -0.14032 0.00000 0.00000 -0.14032 0.00000 0.00000 0.00000 0.28064 0.00000 0.00000 0.28064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.16238 *10**21 V / m**2 V20 TOT/SRF= -1.87268 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08119 0.00000 0.00000 1.08119 0.00000 0.00000 0.00000 1.08119 0.00000 0.00000 1.08119 0.00000 0.00000 0.00000 -2.16238 0.00000 0.00000 -2.16238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12219 *10**21 V / m**2 V20 TOT/SRF= -0.97185 -0.02400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 -1.12219 0.00000 0.00000 -1.12219 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.400 0.000 0.000 102.400 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.410 0.000 0.000 -134.410 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232179E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232179E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883331E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883331E-02 :DEN : DENSITY INTEGRALS = -6085.430669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45902 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02777 0.52148 -0.54926 v5,v5c,v5x -1.21386 -0.45902 -0.75483 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69824 -0.69711 v5,v5c,v5x 0.00113 0.69824 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991636 -5.0991289 -3.5001712 -3.5001712 -3.4940751 :EIG00006: -3.4940751 -3.4925684 -3.4912330 -2.6569293 -2.6569293 :EIG00011: -2.6567102 -2.6567102 -2.6544122 -2.6541189 -1.2934150 :EIG00016: -1.2932306 -1.2927364 -1.2924645 -1.2922158 -1.2922158 :EIG00021: -1.2918708 -1.2918708 -1.2912987 -1.2912423 -0.3411388 :EIG00026: -0.1913020 0.0510663 0.1604894 0.2195560 0.2195560 :EIG00031: 0.2364542 0.3185447 0.3267159 0.3267159 0.3346083 :EIG00036: 0.3935581 0.4071921 0.4071921 0.4356212 0.5386720 :EIG00041: 0.6562948 0.6797158 0.6797158 0.7231645 0.7356660 :EIG00046: 0.8017310 0.8206345 0.8206345 0.9997492 1.0036022 :EIG00051: 1.0963845 1.1741029 1.1741029 1.2265383 1.2309294 :EIG00056: 1.3162828 1.3192240 1.3192240 1.5213270 1.5213270 :EIG00061: 1.5232782 1.5232782 1.5713157 1.6142954 1.6514643 :EIG00066: 1.6514643 1.6726691 1.7211819 1.7273588 1.8539372 :EIG00071: 1.9640734 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181933 0.243962 2.00000000 :BAN00031: 31 0.222225 0.268730 2.00000000 :BAN00032: 32 0.235792 0.334114 2.00000000 :BAN00033: 33 0.265464 0.334114 2.00000000 :BAN00034: 34 0.273448 0.348023 2.00000000 :BAN00035: 35 0.287763 0.376391 2.00000000 :BAN00036: 36 0.298906 0.393562 1.93036640 :BAN00037: 37 0.338607 0.422910 1.89601706 :BAN00038: 38 0.339060 0.429665 1.86952349 :BAN00039: 39 0.369279 0.524253 0.19840493 :BAN00040: 40 0.369844 0.554673 0.10568812 :BAN00041: 41 0.439763 0.662255 0.00000000 :BAN00042: 42 0.439802 0.679746 0.00000000 :BAN00043: 43 0.601479 0.820700 0.00000000 :BAN00044: 44 0.605665 0.839675 0.00000000 :BAN00045: 45 0.631591 0.911794 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88764 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234963 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2509 0.0254 2.1568 4.3517 0.0000 1.3221 1.2609 1.2118 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1640 -0.2506 6.0954 -3.4390 0.0150 -0.5044 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2800 0.1792 0.4131 0.2130 6.2360 0.3246 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.244105 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124284 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6273 -0.2164 0.0780 -0.2021 9.9194 -1.2920 0.0002 -2.0332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3751 0.1371 1.0552 0.2172 0.0579 0.3045 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.156042 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878366 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0408 -2.6364 0.0086 -0.2622 0.0015 -0.4357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2394 0.1903 0.3359 0.2214 0.0986 0.2559 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.120921 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.313490533 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4048471181 = 26.1937175284 sum_i Sigma_oo(i)*n(i)/2= 82.0436778596 *n/2= 82.0882789756 :EORB -0.688451845244 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397397750 Ry :2S 001: 2S -59.323915178 Ry :2PP001: 2P* -51.025926848 Ry :2P 001: 2P -50.108520525 Ry :3S 001: 3S -5.989555087 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.639 0.000 0.000 -85.639 :1S 002: 1S -804.518755790 Ry :2S 002: 2S -99.917573351 Ry :2PP002: 2P* -88.775881898 Ry :2P 002: 2P -86.433349715 Ry :3S 002: 3S -11.515469786 Ry :3PP002: 3P* -7.843001970 Ry :3P 002: 3P -7.528754113 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.995 0.000 0.000 44.995 :1S 003: 1S -91.802656341 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060662 0.000000 14883.188280 14889.248942 :RTO002: 2 27.389418 0.000000 31233.449036 31260.838454 :RTO003: 3 71.055798 0.000000 1081.934203 1152.990002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247068 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343330 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230820 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285806 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231781 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784063 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000844 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000512 :DIS : CHARGE DISTANCE ( 0.0005196 for atom 1 spin 1) 0.0002184 :BIG check (qbig,qrms,qtot) 0.173D-03 0.216D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42142 DISTAN 0.0002174 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0004175 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.7607 Expected 0.0304 Next 0.0384 All 0.7632 :INFO : Bounds 0.578D-01 0.200D+00 0.260D+01 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 4.162 RED 0.761 PRED 0.030 NEXT 0.038 :INFO : DMIXM and Projections 0.578D-01 0.384D-01 :DIRP : |BROYD|= 0.310D-03 |PRATT|= 0.223D-03 ANGLE= 10.9 DEGREES :DIRB : |BROYD|= 0.167D-02 |PRATT|= 0.121D-02 ANGLE= 6.7 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231663 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784093 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.761 0.000 0.000 16.761 partial forces :FOR003: 3.ATOM 89.415 0.000 0.000 -89.415 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.761 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.415 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.761000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.415000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE131:131. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42265E+00 :EFG001: EFG = 0.28038 *10**21 V / m**2 V20 TOT/SRF= 0.24282 0.02269 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14019 0.00000 0.00000 -0.14019 0.00000 0.00000 0.00000 -0.14019 0.00000 0.00000 -0.14019 0.00000 0.00000 0.00000 0.28038 0.00000 0.00000 0.28038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.16152 *10**21 V / m**2 V20 TOT/SRF= -1.87193 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08076 0.00000 0.00000 1.08076 0.00000 0.00000 0.00000 1.08076 0.00000 0.00000 1.08076 0.00000 0.00000 0.00000 -2.16152 0.00000 0.00000 -2.16152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12249 *10**21 V / m**2 V20 TOT/SRF= -0.97211 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56125 0.00000 0.00000 0.56125 0.00000 0.00000 0.00000 0.56125 0.00000 0.00000 0.56125 0.00000 0.00000 0.00000 -1.12249 0.00000 0.00000 -1.12249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.569 0.000 0.000 102.569 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.441 0.000 0.000 -134.441 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125835E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125835E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231674E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231674E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883391E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883391E-02 :DEN : DENSITY INTEGRALS = -6085.429885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52147 -0.45901 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52147 -0.54926 v5,v5c,v5x -1.21385 -0.45901 -0.75484 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69824 -0.69711 v5,v5c,v5x 0.00113 0.69824 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991660 -5.0991312 -3.5001728 -3.5001728 -3.4940767 :EIG00006: -3.4940767 -3.4925668 -3.4912315 -2.6569319 -2.6569319 :EIG00011: -2.6567128 -2.6567128 -2.6544141 -2.6541208 -1.2934228 :EIG00016: -1.2932385 -1.2927443 -1.2924724 -1.2922241 -1.2922241 :EIG00021: -1.2918792 -1.2918792 -1.2913071 -1.2912507 -0.3411389 :EIG00026: -0.1913034 0.0510645 0.1604913 0.2195572 0.2195572 :EIG00031: 0.2364551 0.3185474 0.3267161 0.3267161 0.3346131 :EIG00036: 0.3935581 0.4071923 0.4071923 0.4356203 0.5386674 :EIG00041: 0.6562935 0.6797132 0.6797132 0.7231646 0.7356655 :EIG00046: 0.8017339 0.8206315 0.8206315 0.9997487 1.0036008 :EIG00051: 1.0963842 1.1741043 1.1741043 1.2265345 1.2309259 :EIG00056: 1.3162820 1.3192222 1.3192222 1.5213272 1.5213272 :EIG00061: 1.5232738 1.5232738 1.5713140 1.6142981 1.6514620 :EIG00066: 1.6514620 1.6726698 1.7211800 1.7273617 1.8539356 :EIG00071: 1.9640737 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181935 0.243963 2.00000000 :BAN00031: 31 0.222226 0.268732 2.00000000 :BAN00032: 32 0.235794 0.334115 2.00000000 :BAN00033: 33 0.265466 0.334115 2.00000000 :BAN00034: 34 0.273450 0.348026 2.00000000 :BAN00035: 35 0.287766 0.376393 2.00000000 :BAN00036: 36 0.298903 0.393562 1.93036458 :BAN00037: 37 0.338609 0.422910 1.89601419 :BAN00038: 38 0.339062 0.429666 1.86952144 :BAN00039: 39 0.369280 0.524252 0.19840898 :BAN00040: 40 0.369844 0.554670 0.10569081 :BAN00041: 41 0.439763 0.662254 0.00000000 :BAN00042: 42 0.439803 0.679743 0.00000000 :BAN00043: 43 0.601477 0.820698 0.00000000 :BAN00044: 44 0.605662 0.839674 0.00000000 :BAN00045: 45 0.631589 0.911792 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88764 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2509 0.0254 2.1568 4.3517 0.0000 1.3221 1.2609 1.2118 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1640 -0.2506 6.0954 -3.4390 0.0150 -0.5044 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2800 0.1792 0.4131 0.2130 6.2359 0.3246 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.244813 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3879 0.7453 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6273 -0.2164 0.0780 -0.2021 9.9194 -1.2920 0.0002 -2.0332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3751 0.1371 1.0552 0.2172 0.0579 0.3045 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.156083 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0408 -2.6364 0.0086 -0.2622 0.0015 -0.4357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2394 0.1903 0.3359 0.2214 0.0986 0.2559 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.120935 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.313683863 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4048471181 = 26.1937175284 sum_i Sigma_oo(i)*n(i)/2= 82.0436778596 *n/2= 82.0882789756 :EORB -0.688451845244 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397410982 Ry :2S 001: 2S -59.323926596 Ry :2PP001: 2P* -51.025938685 Ry :2P 001: 2P -50.108532323 Ry :3S 001: 3S -5.989556249 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.739 0.000 0.000 -85.739 :1S 002: 1S -804.518765612 Ry :2S 002: 2S -99.917582951 Ry :2PP002: 2P* -88.775891531 Ry :2P 002: 2P -86.433359343 Ry :3S 002: 3S -11.515478409 Ry :3PP002: 3P* -7.843010538 Ry :3P 002: 3P -7.528762649 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.995 0.000 0.000 44.995 :1S 003: 1S -91.802658796 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060598 0.000000 14883.188473 14889.249071 :RTO002: 2 27.389539 0.000000 31233.449046 31260.838585 :RTO003: 3 71.055900 0.000000 1081.934210 1152.990109 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247178 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230941 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231663 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784093 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004749 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000648 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000464 :DIS : CHARGE DISTANCE ( 0.0004749 for atom 1 spin 1) 0.0001954 :BIG check (qbig,qrms,qtot) 0.158D-03 0.197D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42145 DISTAN 0.0001994 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003833 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 0.9176 Expected 0.0384 Next 0.0819 All 0.9180 :INFO : Bounds 0.630D-01 0.200D+00 0.122D+01 0.630D-01 :DIRM : MEMORY 8/8 RESCALE 4.700 RED 0.918 PRED 0.038 NEXT 0.082 :INFO : DMIXM and Projections 0.630D-01 0.819D-01 :DIRP : |BROYD|= 0.393D-02 |PRATT|= 0.252D-03 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.185D-01 |PRATT|= 0.122D-02 ANGLE= 6.9 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342549 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230553 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784327 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.830 0.000 0.000 16.830 partial forces :FOR003: 3.ATOM 89.446 0.000 0.000 -89.446 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.830 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.446 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.830000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.446000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE132:132. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42273E+00 :EFG001: EFG = 0.27502 *10**21 V / m**2 V20 TOT/SRF= 0.23817 0.02249 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13751 0.00000 0.00000 -0.13751 0.00000 0.00000 0.00000 -0.13751 0.00000 0.00000 -0.13751 0.00000 0.00000 0.00000 0.27502 0.00000 0.00000 0.27502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.15241 *10**21 V / m**2 V20 TOT/SRF= -1.86404 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07621 0.00000 0.00000 1.07621 0.00000 0.00000 0.00000 1.07621 0.00000 0.00000 1.07621 0.00000 0.00000 0.00000 -2.15241 0.00000 0.00000 -2.15241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12587 *10**21 V / m**2 V20 TOT/SRF= -0.97503 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56294 0.00000 0.00000 0.56294 0.00000 0.00000 0.00000 0.56294 0.00000 0.00000 0.56294 0.00000 0.00000 0.00000 -1.12587 0.00000 0.00000 -1.12587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.161 0.000 0.000 104.161 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.670 0.000 0.000 -134.670 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123978E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123978E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226052E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226052E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884115E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884115E-02 :DEN : DENSITY INTEGRALS = -6085.421923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52138 -0.45885 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52138 -0.54927 v5,v5c,v5x -1.21376 -0.45885 -0.75492 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69821 -0.69711 v5,v5c,v5x 0.00110 0.69821 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991852 -5.0991505 -3.5002045 -3.5002045 -3.4941089 :EIG00006: -3.4941089 -3.4925662 -3.4912310 -2.6569533 -2.6569533 :EIG00011: -2.6567342 -2.6567342 -2.6544290 -2.6541356 -1.2934930 :EIG00016: -1.2933087 -1.2928156 -1.2925437 -1.2922997 -1.2922997 :EIG00021: -1.2919547 -1.2919547 -1.2913821 -1.2913257 -0.3411393 :EIG00026: -0.1913149 0.0510447 0.1604992 0.2195605 0.2195605 :EIG00031: 0.2364504 0.3185681 0.3267099 0.3267099 0.3346544 :EIG00036: 0.3935424 0.4071887 0.4071887 0.4355956 0.5386247 :EIG00041: 0.6562822 0.6796853 0.6796853 0.7231667 0.7356560 :EIG00046: 0.8017674 0.8206012 0.8206012 0.9997438 1.0035859 :EIG00051: 1.0963790 1.1741178 1.1741178 1.2264999 1.2308950 :EIG00056: 1.3162765 1.3192056 1.3192056 1.5213291 1.5213291 :EIG00061: 1.5232306 1.5232306 1.5712994 1.6143245 1.6514382 :EIG00066: 1.6514382 1.6726792 1.7211565 1.7273918 1.8539215 :EIG00071: 1.9640771 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181952 0.243967 2.00000000 :BAN00031: 31 0.222227 0.268747 2.00000000 :BAN00032: 32 0.235808 0.334109 2.00000000 :BAN00033: 33 0.265479 0.334109 2.00000000 :BAN00034: 34 0.273460 0.348039 2.00000000 :BAN00035: 35 0.287781 0.376410 2.00000000 :BAN00036: 36 0.298864 0.393547 1.93034344 :BAN00037: 37 0.338622 0.422914 1.89600268 :BAN00038: 38 0.339068 0.429673 1.86952526 :BAN00039: 39 0.369269 0.524238 0.19842714 :BAN00040: 40 0.369833 0.554639 0.10570148 :BAN00041: 41 0.439757 0.662241 0.00000000 :BAN00042: 42 0.439797 0.679715 0.00000000 :BAN00043: 43 0.601453 0.820681 0.00000000 :BAN00044: 44 0.605633 0.839662 0.00000000 :BAN00045: 45 0.631562 0.911776 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88763 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5084 6.2509 0.0254 2.1568 4.3517 0.0000 1.3220 1.2610 1.2119 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1639 -0.2506 6.0954 -3.4390 0.0150 -0.5044 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2800 0.1792 0.4131 0.2130 6.2359 0.3246 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.251826 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6273 -0.2164 0.0780 -0.2021 9.9194 -1.2921 0.0002 -2.0335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3750 0.1371 1.0553 0.2172 0.0579 0.3045 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.156348 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878399 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0408 -2.6364 0.0086 -0.2622 0.0015 -0.4357 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2394 0.1903 0.3359 0.2214 0.0986 0.2559 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.121058 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315750014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4048471181 = 26.1937175284 sum_i Sigma_oo(i)*n(i)/2= 82.0436778596 *n/2= 82.0882789756 :EORB -0.688451845244 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397560535 Ry :2S 001: 2S -59.324060812 Ry :2PP001: 2P* -51.026076884 Ry :2P 001: 2P -50.108670140 Ry :3S 001: 3S -5.989583717 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.642 0.000 0.000 -86.642 :1S 002: 1S -804.518850763 Ry :2S 002: 2S -99.917666660 Ry :2PP002: 2P* -88.775975388 Ry :2P 002: 2P -86.433443178 Ry :3S 002: 3S -11.515556013 Ry :3PP002: 3P* -7.843087647 Ry :3P 002: 3P -7.528839505 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.963 0.000 0.000 44.963 :1S 003: 1S -91.802674188 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060000 0.000000 14883.190272 14889.250272 :RTO002: 2 27.390574 0.000000 31233.448955 31260.839529 :RTO003: 3 71.056701 0.000000 1081.934262 1152.990963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231766 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342549 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230553 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784327 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000665 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000948 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000373 :DIS : CHARGE DISTANCE ( 0.0000948 for atom 2 spin 1) 0.0000662 :BIG check (qbig,qrms,qtot) 0.316D-04 0.497D-04 0.662D-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 5.42177 DISTAN 0.0000422 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0000224 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.1552 Expected 0.0819 Next 0.9257 All 0.0693 :INFO : Bounds 0.126D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.145 RED 0.155 PRED 0.082 NEXT 0.926 :INFO : DMIXM and Projections 0.108D+00 0.926D+00 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.806D-04 ANGLE= 10.3 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.144D-03 ANGLE= 17.6 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230753 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784258 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438118 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.519 0.000 0.000 17.519 partial forces :FOR003: 3.ATOM 89.707 0.000 0.000 -89.707 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.519 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.707 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.519000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.707000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE133:133. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42273E+00 :EFG001: EFG = 0.27538 *10**21 V / m**2 V20 TOT/SRF= 0.23849 0.02251 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13769 0.00000 0.00000 -0.13769 0.00000 0.00000 0.00000 -0.13769 0.00000 0.00000 -0.13769 0.00000 0.00000 0.00000 0.27538 0.00000 0.00000 0.27538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15341 *10**21 V / m**2 V20 TOT/SRF= -1.86491 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07670 0.00000 0.00000 1.07670 0.00000 0.00000 0.00000 1.07670 0.00000 0.00000 1.07670 0.00000 0.00000 0.00000 -2.15341 0.00000 0.00000 -2.15341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12587 *10**21 V / m**2 V20 TOT/SRF= -0.97503 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56293 0.00000 0.00000 0.56293 0.00000 0.00000 0.00000 0.56293 0.00000 0.00000 0.56293 0.00000 0.00000 0.00000 -1.12587 0.00000 0.00000 -1.12587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.166 0.000 0.000 104.166 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.640 0.000 0.000 -134.640 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123918E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123918E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225813E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225813E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884256E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884256E-02 :DEN : DENSITY INTEGRALS = -6085.423276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52138 -0.45884 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52138 -0.54927 v5,v5c,v5x -1.21376 -0.45884 -0.75492 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69821 -0.69710 v5,v5c,v5x 0.00110 0.69821 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991902 -5.0991555 -3.5002035 -3.5002035 -3.4941079 :EIG00006: -3.4941079 -3.4925661 -3.4912308 -2.6569583 -2.6569583 :EIG00011: -2.6567392 -2.6567392 -2.6544336 -2.6541403 -1.2934747 :EIG00016: -1.2932904 -1.2927973 -1.2925254 -1.2922802 -1.2922802 :EIG00021: -1.2919352 -1.2919352 -1.2913622 -1.2913058 -0.3411353 :EIG00026: -0.1913099 0.0510475 0.1605018 0.2195618 0.2195618 :EIG00031: 0.2364521 0.3185684 0.3267118 0.3267118 0.3346542 :EIG00036: 0.3935438 0.4071900 0.4071900 0.4355969 0.5386281 :EIG00041: 0.6562855 0.6796877 0.6796877 0.7231663 0.7356588 :EIG00046: 0.8017664 0.8206025 0.8206025 0.9997449 1.0035854 :EIG00051: 1.0963792 1.1741181 1.1741181 1.2264999 1.2308988 :EIG00056: 1.3162772 1.3192077 1.3192077 1.5213284 1.5213284 :EIG00061: 1.5232329 1.5232329 1.5713020 1.6143263 1.6514383 :EIG00066: 1.6514383 1.6726784 1.7211580 1.7273925 1.8539225 :EIG00071: 1.9640769 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181954 0.243969 2.00000000 :BAN00031: 31 0.222228 0.268748 2.00000000 :BAN00032: 32 0.235809 0.334111 2.00000000 :BAN00033: 33 0.265481 0.334111 2.00000000 :BAN00034: 34 0.273462 0.348040 2.00000000 :BAN00035: 35 0.287782 0.376412 2.00000000 :BAN00036: 36 0.298867 0.393548 1.93034269 :BAN00037: 37 0.338624 0.422915 1.89600129 :BAN00038: 38 0.339069 0.429675 1.86952281 :BAN00039: 39 0.369269 0.524240 0.19843307 :BAN00040: 40 0.369834 0.554643 0.10570013 :BAN00041: 41 0.439758 0.662245 0.00000000 :BAN00042: 42 0.439797 0.679718 0.00000000 :BAN00043: 43 0.601453 0.820682 0.00000000 :BAN00044: 44 0.605632 0.839663 0.00000000 :BAN00045: 45 0.631563 0.911780 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88763 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235593 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2516 0.0254 2.1570 4.3516 0.0000 1.3174 1.2518 1.2163 2.4660 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1603 -0.2519 6.0945 -3.4395 0.0153 -0.4986 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1783 0.4141 0.2128 6.2364 0.3248 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.072493 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124093 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3881 0.7448 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6363 -0.2160 0.0756 -0.2025 9.9193 -1.2921 0.0002 -2.0209 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3663 0.1369 1.0573 0.2171 0.0580 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.202186 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878489 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7877 6.0414 -2.6362 0.0087 -0.2616 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1896 0.3353 0.2223 0.0986 0.2566 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118195 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.310782638 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3129244226 = 26.182163893 sum_i Sigma_oo(i)*n(i)/2= 81.9714280733 *n/2= 81.9703606677 :EORB -0.684630560368 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397548846 Ry :2S 001: 2S -59.324054884 Ry :2PP001: 2P* -51.026070174 Ry :2P 001: 2P -50.108663500 Ry :3S 001: 3S -5.989583049 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.644 0.000 0.000 -86.644 :1S 002: 1S -804.518823830 Ry :2S 002: 2S -99.917640939 Ry :2PP002: 2P* -88.775949419 Ry :2P 002: 2P -86.433417242 Ry :3S 002: 3S -11.515535630 Ry :3PP002: 3P* -7.843067446 Ry :3P 002: 3P -7.528819438 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.957 0.000 0.000 44.957 :1S 003: 1S -91.802678427 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059236 0.000000 14883.190206 14889.249442 :RTO002: 2 27.395680 0.000000 31233.448936 31260.844616 :RTO003: 3 71.057158 0.000000 1081.934227 1152.991385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349636 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228908 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784888 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230753 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784258 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024498 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002649 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000591 :DIS : CHARGE DISTANCE ( 0.0024498 for atom 1 spin 1) 0.0009246 :BIG check (qbig,qrms,qtot) 0.817D-03 0.101D-02 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 5.42180 DISTAN 0.0003981 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0008268 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 26.9549 Expected 0.9257 Next 0.0324 All 31.0213 :INFO : Bounds 0.540D-01 0.200D+00 0.309D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.160 RED 26.955 PRED 0.926 NEXT 0.032 :INFO : DMIXM and Projections 0.540D-01 0.324D-01 :DIRP : |BROYD|= 0.786D-04 |PRATT|= 0.381D-03 ANGLE= 86.0 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.223D-02 ANGLE= 65.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285094 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230621 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.522 0.000 0.000 17.522 partial forces :FOR003: 3.ATOM 89.683 0.000 0.000 -89.683 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.522 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.683 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.522000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.683000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE134:134. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42273E+00 :EFG001: EFG = 0.27519 *10**21 V / m**2 V20 TOT/SRF= 0.23832 0.02250 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13759 0.00000 0.00000 -0.13759 0.00000 0.00000 0.00000 -0.13759 0.00000 0.00000 -0.13759 0.00000 0.00000 0.00000 0.27519 0.00000 0.00000 0.27519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15278 *10**21 V / m**2 V20 TOT/SRF= -1.86436 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07639 0.00000 0.00000 1.07639 0.00000 0.00000 0.00000 1.07639 0.00000 0.00000 1.07639 0.00000 0.00000 0.00000 -2.15278 0.00000 0.00000 -2.15278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12584 *10**21 V / m**2 V20 TOT/SRF= -0.97501 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56292 0.00000 0.00000 0.56292 0.00000 0.00000 0.00000 0.56292 0.00000 0.00000 0.56292 0.00000 0.00000 0.00000 -1.12584 0.00000 0.00000 -1.12584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.134 0.000 0.000 104.134 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.658 0.000 0.000 -134.658 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123990E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123990E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226014E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884149E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884149E-02 :DEN : DENSITY INTEGRALS = -6085.422478 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45885 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52139 -0.54927 v5,v5c,v5x -1.21376 -0.45885 -0.75492 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69821 -0.69710 v5,v5c,v5x 0.00110 0.69821 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991860 -5.0991513 -3.5002038 -3.5002038 -3.4941082 :EIG00006: -3.4941082 -3.4925654 -3.4912301 -2.6569540 -2.6569540 :EIG00011: -2.6567349 -2.6567349 -2.6544297 -2.6541363 -1.2934865 :EIG00016: -1.2933022 -1.2928090 -1.2925372 -1.2922928 -1.2922928 :EIG00021: -1.2919479 -1.2919479 -1.2913751 -1.2913188 -0.3411383 :EIG00026: -0.1913134 0.0510456 0.1604997 0.2195610 0.2195610 :EIG00031: 0.2364508 0.3185684 0.3267106 0.3267106 0.3346544 :EIG00036: 0.3935429 0.4071892 0.4071892 0.4355962 0.5386261 :EIG00041: 0.6562832 0.6796864 0.6796864 0.7231668 0.7356568 :EIG00046: 0.8017669 0.8206018 0.8206018 0.9997442 1.0035859 :EIG00051: 1.0963792 1.1741177 1.1741177 1.2265003 1.2308963 :EIG00056: 1.3162767 1.3192064 1.3192064 1.5213288 1.5213288 :EIG00061: 1.5232317 1.5232317 1.5713003 1.6143246 1.6514385 :EIG00066: 1.6514385 1.6726790 1.7211571 1.7273916 1.8539219 :EIG00071: 1.9640771 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181952 0.243967 2.00000000 :BAN00031: 31 0.222228 0.268747 2.00000000 :BAN00032: 32 0.235808 0.334110 2.00000000 :BAN00033: 33 0.265480 0.334110 2.00000000 :BAN00034: 34 0.273460 0.348040 2.00000000 :BAN00035: 35 0.287781 0.376411 2.00000000 :BAN00036: 36 0.298866 0.393547 1.93034344 :BAN00037: 37 0.338623 0.422914 1.89600284 :BAN00038: 38 0.339068 0.429674 1.86952546 :BAN00039: 39 0.369269 0.524239 0.19842720 :BAN00040: 40 0.369834 0.554641 0.10570105 :BAN00041: 41 0.439758 0.662242 0.00000000 :BAN00042: 42 0.439797 0.679716 0.00000000 :BAN00043: 43 0.601453 0.820681 0.00000000 :BAN00044: 44 0.605633 0.839662 0.00000000 :BAN00045: 45 0.631563 0.911777 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88763 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2516 0.0254 2.1570 4.3516 0.0000 1.3174 1.2518 1.2163 2.4660 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1603 -0.2519 6.0945 -3.4395 0.0153 -0.4986 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1783 0.4141 0.2128 6.2364 0.3248 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.072863 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3881 0.7448 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6363 -0.2160 0.0756 -0.2025 9.9193 -1.2921 0.0002 -2.0209 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3663 0.1369 1.0573 0.2171 0.0580 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.202443 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878483 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7877 6.0414 -2.6362 0.0087 -0.2616 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1896 0.3353 0.2223 0.0986 0.2566 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118185 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.311000859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3129244226 = 26.182163893 sum_i Sigma_oo(i)*n(i)/2= 81.9714280733 *n/2= 81.9703606677 :EORB -0.684630560368 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397554707 Ry :2S 001: 2S -59.324056861 Ry :2PP001: 2P* -51.026072648 Ry :2P 001: 2P -50.108665929 Ry :3S 001: 3S -5.989582899 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.629 0.000 0.000 -86.629 :1S 002: 1S -804.518840451 Ry :2S 002: 2S -99.917657002 Ry :2PP002: 2P* -88.775965602 Ry :2P 002: 2P -86.433433409 Ry :3S 002: 3S -11.515548752 Ry :3PP002: 3P* -7.843080458 Ry :3P 002: 3P -7.528832372 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.962 0.000 0.000 44.962 :1S 003: 1S -91.802674514 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059241 0.000000 14883.190244 14889.249485 :RTO002: 2 27.395833 0.000000 31233.448944 31260.844777 :RTO003: 3 71.056984 0.000000 1081.934250 1152.991233 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235811 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349555 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229063 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784826 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285094 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230621 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024355 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000472 :DIS : CHARGE DISTANCE ( 0.0024355 for atom 1 spin 1) 0.0009109 :BIG check (qbig,qrms,qtot) 0.812D-03 0.100D-02 0.911D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42178 DISTAN 0.0003977 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0008232 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.9973 Expected 0.0324 Next 0.0210 All 0.9958 :INFO : Bounds 0.542D-01 0.200D+00 0.476D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.175 RED 0.997 PRED 0.032 NEXT 0.021 :INFO : DMIXM and Projections 0.542D-01 0.210D-01 :DIRP : |BROYD|= 0.240D-03 |PRATT|= 0.384D-03 ANGLE= 83.2 DEGREES :DIRB : |BROYD|= 0.506D-03 |PRATT|= 0.223D-02 ANGLE= 100.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284877 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342377 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231040 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429699 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.505 0.000 0.000 17.505 partial forces :FOR003: 3.ATOM 89.696 0.000 0.000 -89.696 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.505 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.505000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.696000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE135:135. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42274E+00 :EFG001: EFG = 0.27599 *10**21 V / m**2 V20 TOT/SRF= 0.23901 0.02253 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13799 0.00000 0.00000 -0.13799 0.00000 0.00000 0.00000 -0.13799 0.00000 0.00000 -0.13799 0.00000 0.00000 0.00000 0.27599 0.00000 0.00000 0.27599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.15491 *10**21 V / m**2 V20 TOT/SRF= -1.86620 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07745 0.00000 0.00000 1.07745 0.00000 0.00000 0.00000 1.07745 0.00000 0.00000 1.07745 0.00000 0.00000 0.00000 -2.15491 0.00000 0.00000 -2.15491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12586 *10**21 V / m**2 V20 TOT/SRF= -0.97502 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56293 0.00000 0.00000 0.56293 0.00000 0.00000 0.00000 0.56293 0.00000 0.00000 0.56293 0.00000 0.00000 0.00000 -1.12586 0.00000 0.00000 -1.12586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.201 0.000 0.000 104.201 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.597 0.000 0.000 -134.597 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123788E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123788E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225461E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225461E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884473E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884473E-02 :DEN : DENSITY INTEGRALS = -6085.425068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52138 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52138 -0.54926 v5,v5c,v5x -1.21376 -0.45883 -0.75492 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69710 v5,v5c,v5x 0.00110 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991974 -5.0991626 -3.5002011 -3.5002011 -3.4941056 :EIG00006: -3.4941056 -3.4925662 -3.4912310 -2.6569655 -2.6569655 :EIG00011: -2.6567464 -2.6567464 -2.6544401 -2.6541467 -1.2934506 :EIG00016: -1.2932663 -1.2927732 -1.2925013 -1.2922542 -1.2922542 :EIG00021: -1.2919092 -1.2919092 -1.2913355 -1.2912791 -0.3411293 :EIG00026: -0.1913026 0.0510518 0.1605065 0.2195640 0.2195640 :EIG00031: 0.2364559 0.3185688 0.3267149 0.3267149 0.3346540 :EIG00036: 0.3935471 0.4071919 0.4071919 0.4355999 0.5386329 :EIG00041: 0.6562903 0.6796909 0.6796909 0.7231654 0.7356635 :EIG00046: 0.8017648 0.8206045 0.8206045 0.9997466 1.0035849 :EIG00051: 1.0963796 1.1741186 1.1741186 1.2264994 1.2309042 :EIG00056: 1.3162780 1.3192108 1.3192108 1.5213275 1.5213275 :EIG00061: 1.5232361 1.5232361 1.5713059 1.6143295 1.6514385 :EIG00066: 1.6514385 1.6726772 1.7211606 1.7273939 1.8539240 :EIG00071: 1.9640766 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181957 0.243973 2.00000000 :BAN00031: 31 0.222231 0.268750 2.00000000 :BAN00032: 32 0.235810 0.334114 2.00000000 :BAN00033: 33 0.265485 0.334114 2.00000000 :BAN00034: 34 0.273464 0.348041 2.00000000 :BAN00035: 35 0.287784 0.376414 2.00000000 :BAN00036: 36 0.298871 0.393551 1.93034166 :BAN00037: 37 0.338626 0.422918 1.89599711 :BAN00038: 38 0.339072 0.429678 1.86951575 :BAN00039: 39 0.369270 0.524243 0.19844635 :BAN00040: 40 0.369835 0.554649 0.10569914 :BAN00041: 41 0.439759 0.662249 0.00000000 :BAN00042: 42 0.439798 0.679721 0.00000000 :BAN00043: 43 0.601452 0.820683 0.00000000 :BAN00044: 44 0.605632 0.839665 0.00000000 :BAN00045: 45 0.631564 0.911786 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88763 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235603 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2516 0.0254 2.1570 4.3516 0.0000 1.3174 1.2518 1.2163 2.4660 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1603 -0.2519 6.0945 -3.4395 0.0153 -0.4986 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1783 0.4141 0.2128 6.2364 0.3248 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.071600 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124063 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3881 0.7448 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6363 -0.2160 0.0756 -0.2025 9.9193 -1.2920 0.0002 -2.0209 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3663 0.1369 1.0573 0.2171 0.0580 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.201636 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878502 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7877 6.0414 -2.6362 0.0087 -0.2616 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1896 0.3353 0.2223 0.0986 0.2566 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118218 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.310274591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3129244226 = 26.182163893 sum_i Sigma_oo(i)*n(i)/2= 81.9714280733 *n/2= 81.9703606677 :EORB -0.684630560368 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397531147 Ry :2S 001: 2S -59.324046034 Ry :2PP001: 2P* -51.026060141 Ry :2P 001: 2P -50.108653572 Ry :3S 001: 3S -5.989581602 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.659 0.000 0.000 -86.659 :1S 002: 1S -804.518791284 Ry :2S 002: 2S -99.917609142 Ry :2PP002: 2P* -88.775917458 Ry :2P 002: 2P -86.433385301 Ry :3S 002: 3S -11.515508724 Ry :3PP002: 3P* -7.843040754 Ry :3P 002: 3P -7.528792888 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.949 0.000 0.000 44.949 :1S 003: 1S -91.802683031 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059235 0.000000 14883.190087 14889.249321 :RTO002: 2 27.395363 0.000000 31233.448986 31260.844349 :RTO003: 3 71.057450 0.000000 1081.934172 1152.991621 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349735 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228606 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785025 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284877 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342377 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231040 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024650 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002982 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000832 :DIS : CHARGE DISTANCE ( 0.0024650 for atom 1 spin 1) 0.0009488 :BIG check (qbig,qrms,qtot) 0.822D-03 0.101D-02 0.949D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42185 DISTAN 0.0003969 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0008292 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 1.0027 Expected 0.0210 Next 0.0140 All 1.0070 :INFO : Bounds 0.539D-01 0.200D+00 0.714D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.190 RED 1.003 PRED 0.021 NEXT 0.014 :INFO : DMIXM and Projections 0.539D-01 0.140D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.382D-03 ANGLE= 63.3 DEGREES :DIRB : |BROYD|= 0.277D-03 |PRATT|= 0.223D-02 ANGLE= 57.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342301 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231179 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429705 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.542 0.000 0.000 17.542 partial forces :FOR003: 3.ATOM 89.648 0.000 0.000 -89.648 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.542 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.648 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.542000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.648000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE136:136. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42274E+00 :EFG001: EFG = 0.27668 *10**21 V / m**2 V20 TOT/SRF= 0.23962 0.02254 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13834 0.00000 0.00000 -0.13834 0.00000 0.00000 0.00000 -0.13834 0.00000 0.00000 -0.13834 0.00000 0.00000 0.00000 0.27668 0.00000 0.00000 0.27668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.15598 *10**21 V / m**2 V20 TOT/SRF= -1.86714 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07799 0.00000 0.00000 1.07799 0.00000 0.00000 0.00000 1.07799 0.00000 0.00000 1.07799 0.00000 0.00000 0.00000 -2.15598 0.00000 0.00000 -2.15598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12582 *10**21 V / m**2 V20 TOT/SRF= -0.97499 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56291 0.00000 0.00000 0.56291 0.00000 0.00000 0.00000 0.56291 0.00000 0.00000 0.56291 0.00000 0.00000 0.00000 -1.12582 0.00000 0.00000 -1.12582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.140 0.000 0.000 104.140 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.560 0.000 0.000 -134.560 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123696E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123696E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225263E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225263E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884603E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884603E-02 :DEN : DENSITY INTEGRALS = -6085.425958 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52138 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52138 -0.54926 v5,v5c,v5x -1.21376 -0.45883 -0.75493 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69820 -0.69710 v5,v5c,v5x 0.00111 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991942 -5.0991594 -3.5001967 -3.5001967 -3.4941011 :EIG00006: -3.4941011 -3.4925633 -3.4912280 -2.6569620 -2.6569620 :EIG00011: -2.6567429 -2.6567429 -2.6544362 -2.6541429 -1.2934442 :EIG00016: -1.2932599 -1.2927668 -1.2924950 -1.2922466 -1.2922466 :EIG00021: -1.2919016 -1.2919016 -1.2913274 -1.2912710 -0.3411270 :EIG00026: -0.1912998 0.0510549 0.1605098 0.2195661 0.2195661 :EIG00031: 0.2364595 0.3185706 0.3267174 0.3267174 0.3346551 :EIG00036: 0.3935513 0.4071937 0.4071937 0.4356043 0.5386362 :EIG00041: 0.6562922 0.6796931 0.6796931 0.7231656 0.7356665 :EIG00046: 0.8017630 0.8206065 0.8206065 0.9997481 1.0035859 :EIG00051: 1.0963805 1.1741188 1.1741188 1.2264997 1.2309075 :EIG00056: 1.3162778 1.3192123 1.3192123 1.5213273 1.5213273 :EIG00061: 1.5232389 1.5232389 1.5713080 1.6143306 1.6514394 :EIG00066: 1.6514394 1.6726767 1.7211629 1.7273939 1.8539259 :EIG00071: 1.9640768 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181959 0.243976 2.00000000 :BAN00031: 31 0.222232 0.268752 2.00000000 :BAN00032: 32 0.235811 0.334117 2.00000000 :BAN00033: 33 0.265487 0.334117 2.00000000 :BAN00034: 34 0.273467 0.348044 2.00000000 :BAN00035: 35 0.287787 0.376416 2.00000000 :BAN00036: 36 0.298875 0.393556 1.93034191 :BAN00037: 37 0.338630 0.422920 1.89599317 :BAN00038: 38 0.339076 0.429680 1.86950973 :BAN00039: 39 0.369273 0.524245 0.19845466 :BAN00040: 40 0.369838 0.554653 0.10570053 :BAN00041: 41 0.439762 0.662251 0.00000000 :BAN00042: 42 0.439801 0.679723 0.00000000 :BAN00043: 43 0.601454 0.820684 0.00000000 :BAN00044: 44 0.605633 0.839666 0.00000000 :BAN00045: 45 0.631566 0.911789 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88764 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2516 0.0254 2.1570 4.3516 0.0000 1.3174 1.2518 1.2163 2.4660 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1603 -0.2519 6.0945 -3.4395 0.0153 -0.4986 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1783 0.4141 0.2128 6.2364 0.3248 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.071108 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124056 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3881 0.7448 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6362 -0.2160 0.0756 -0.2025 9.9193 -1.2920 0.0002 -2.0209 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3663 0.1369 1.0573 0.2171 0.0580 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.201298 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878510 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7877 6.0414 -2.6362 0.0087 -0.2616 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1896 0.3353 0.2223 0.0986 0.2566 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118232 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309954939 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3129244226 = 26.182163893 sum_i Sigma_oo(i)*n(i)/2= 81.9714280733 *n/2= 81.9703606677 :EORB -0.684630560368 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397510185 Ry :2S 001: 2S -59.324031987 Ry :2PP001: 2P* -51.026045089 Ry :2P 001: 2P -50.108638611 Ry :3S 001: 3S -5.989577401 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.627 0.000 0.000 -86.627 :1S 002: 1S -804.518789024 Ry :2S 002: 2S -99.917605242 Ry :2PP002: 2P* -88.775913869 Ry :2P 002: 2P -86.433381673 Ry :3S 002: 3S -11.515501342 Ry :3PP002: 3P* -7.843033389 Ry :3P 002: 3P -7.528785484 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.944 0.000 0.000 44.944 :1S 003: 1S -91.802670210 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059246 0.000000 14883.189958 14889.249204 :RTO002: 2 27.395256 0.000000 31233.449295 31260.844551 :RTO003: 3 71.057303 0.000000 1081.934102 1152.991405 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349617 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228536 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785098 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342301 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231179 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003099 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000885 :DIS : CHARGE DISTANCE ( 0.0024459 for atom 1 spin 1) 0.0009481 :BIG check (qbig,qrms,qtot) 0.815D-03 0.101D-02 0.948D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42186 DISTAN 0.0003938 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0008246 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 0.9932 Expected 0.0140 Next 0.0123 All 0.9944 :INFO : Bounds 0.542D-01 0.200D+00 0.813D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.206 RED 0.993 PRED 0.014 NEXT 0.012 :INFO : DMIXM and Projections 0.542D-01 0.123D-01 :DIRP : |BROYD|= 0.627D-04 |PRATT|= 0.383D-03 ANGLE= 69.8 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.223D-02 ANGLE= 70.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231215 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.513 0.000 0.000 17.513 partial forces :FOR003: 3.ATOM 89.616 0.000 0.000 -89.616 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.513 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.616 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.513000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.616000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE137:137. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42274E+00 :EFG001: EFG = 0.27687 *10**21 V / m**2 V20 TOT/SRF= 0.23978 0.02254 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13844 0.00000 0.00000 -0.13844 0.00000 0.00000 0.00000 -0.13844 0.00000 0.00000 -0.13844 0.00000 0.00000 0.00000 0.27687 0.00000 0.00000 0.27687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.15648 *10**21 V / m**2 V20 TOT/SRF= -1.86757 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07824 0.00000 0.00000 1.07824 0.00000 0.00000 0.00000 1.07824 0.00000 0.00000 1.07824 0.00000 0.00000 0.00000 -2.15648 0.00000 0.00000 -2.15648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12581 *10**21 V / m**2 V20 TOT/SRF= -0.97498 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56291 0.00000 0.00000 0.56291 0.00000 0.00000 0.00000 0.56291 0.00000 0.00000 0.56291 0.00000 0.00000 0.00000 -1.12581 0.00000 0.00000 -1.12581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.071 0.000 0.000 104.071 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.535 0.000 0.000 -134.535 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123620E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123620E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225153E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225153E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884666E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884666E-02 :DEN : DENSITY INTEGRALS = -6085.426074 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52138 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52138 -0.54926 v5,v5c,v5x -1.21376 -0.45883 -0.75493 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69820 -0.69710 v5,v5c,v5x 0.00111 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991900 -5.0991553 -3.5001960 -3.5001960 -3.4941004 :EIG00006: -3.4941004 -3.4925626 -3.4912273 -2.6569577 -2.6569577 :EIG00011: -2.6567386 -2.6567386 -2.6544316 -2.6541383 -1.2934454 :EIG00016: -1.2932611 -1.2927680 -1.2924961 -1.2922471 -1.2922471 :EIG00021: -1.2919022 -1.2919022 -1.2913277 -1.2912713 -0.3411266 :EIG00026: -0.1912994 0.0510562 0.1605102 0.2195661 0.2195661 :EIG00031: 0.2364597 0.3185710 0.3267177 0.3267177 0.3346551 :EIG00036: 0.3935518 0.4071938 0.4071938 0.4356048 0.5386379 :EIG00041: 0.6562926 0.6796935 0.6796935 0.7231659 0.7356670 :EIG00046: 0.8017622 0.8206075 0.8206075 0.9997487 1.0035868 :EIG00051: 1.0963811 1.1741188 1.1741188 1.2265001 1.2309090 :EIG00056: 1.3162775 1.3192127 1.3192127 1.5213274 1.5213274 :EIG00061: 1.5232404 1.5232404 1.5713088 1.6143305 1.6514399 :EIG00066: 1.6514399 1.6726768 1.7211635 1.7273937 1.8539272 :EIG00071: 1.9640771 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181959 0.243976 2.00000000 :BAN00031: 31 0.222232 0.268752 2.00000000 :BAN00032: 32 0.235811 0.334117 2.00000000 :BAN00033: 33 0.265488 0.334117 2.00000000 :BAN00034: 34 0.273467 0.348044 2.00000000 :BAN00035: 35 0.287787 0.376416 2.00000000 :BAN00036: 36 0.298876 0.393556 1.93034196 :BAN00037: 37 0.338630 0.422920 1.89599329 :BAN00038: 38 0.339076 0.429680 1.86950993 :BAN00039: 39 0.369273 0.524246 0.19845501 :BAN00040: 40 0.369838 0.554654 0.10569980 :BAN00041: 41 0.439762 0.662252 0.00000000 :BAN00042: 42 0.439802 0.679724 0.00000000 :BAN00043: 43 0.601454 0.820685 0.00000000 :BAN00044: 44 0.605633 0.839666 0.00000000 :BAN00045: 45 0.631567 0.911790 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88764 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235593 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2516 0.0254 2.1570 4.3516 0.0000 1.3174 1.2518 1.2163 2.4660 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1603 -0.2519 6.0945 -3.4395 0.0153 -0.4986 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1783 0.4141 0.2128 6.2364 0.3248 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.071078 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124054 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3880 0.7448 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6362 -0.2160 0.0756 -0.2025 9.9193 -1.2920 0.0002 -2.0209 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3663 0.1369 1.0573 0.2171 0.0580 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.201147 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878510 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7877 6.0414 -2.6362 0.0087 -0.2616 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1896 0.3353 0.2223 0.0986 0.2566 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118235 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309882563 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3129244226 = 26.182163893 sum_i Sigma_oo(i)*n(i)/2= 81.9714280733 *n/2= 81.9703606677 :EORB -0.684630560368 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397501436 Ry :2S 001: 2S -59.324026558 Ry :2PP001: 2P* -51.026039178 Ry :2P 001: 2P -50.108632743 Ry :3S 001: 3S -5.989576615 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.589 0.000 0.000 -86.589 :1S 002: 1S -804.518795870 Ry :2S 002: 2S -99.917610453 Ry :2PP002: 2P* -88.775919390 Ry :2P 002: 2P -86.433387155 Ry :3S 002: 3S -11.515502381 Ry :3PP002: 3P* -7.843034384 Ry :3P 002: 3P -7.528786409 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.940 0.000 0.000 44.940 :1S 003: 1S -91.802659684 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059255 0.000000 14883.189900 14889.249155 :RTO002: 2 27.395241 0.000000 31233.449537 31260.844778 :RTO003: 3 71.057118 0.000000 1081.934060 1152.991178 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236189 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349635 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228522 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785098 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231215 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000880 :DIS : CHARGE DISTANCE ( 0.0024405 for atom 1 spin 1) 0.0009474 :BIG check (qbig,qrms,qtot) 0.814D-03 0.101D-02 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 5.42187 DISTAN 0.0003925 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0008234 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.9976 Expected 0.0123 Next 0.0124 All 0.9985 :INFO : Bounds 0.543D-01 0.200D+00 0.808D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.224 RED 0.998 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.543D-01 0.124D-01 :DIRP : |BROYD|= 0.199D-05 |PRATT|= 0.383D-03 ANGLE= 90.8 DEGREES :DIRB : |BROYD|= 0.392D-05 |PRATT|= 0.224D-02 ANGLE= 83.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231214 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784125 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.482 0.000 0.000 17.482 partial forces :FOR003: 3.ATOM 89.595 0.000 0.000 -89.595 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.482 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.595 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.482000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.595000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE138:138. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42274E+00 :EFG001: EFG = 0.27687 *10**21 V / m**2 V20 TOT/SRF= 0.23977 0.02254 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13843 0.00000 0.00000 -0.13843 0.00000 0.00000 0.00000 -0.13843 0.00000 0.00000 -0.13843 0.00000 0.00000 0.00000 0.27687 0.00000 0.00000 0.27687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.15650 *10**21 V / m**2 V20 TOT/SRF= -1.86759 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07825 0.00000 0.00000 1.07825 0.00000 0.00000 0.00000 1.07825 0.00000 0.00000 1.07825 0.00000 0.00000 0.00000 -2.15650 0.00000 0.00000 -2.15650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12582 *10**21 V / m**2 V20 TOT/SRF= -0.97498 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56291 0.00000 0.00000 0.56291 0.00000 0.00000 0.00000 0.56291 0.00000 0.00000 0.56291 0.00000 0.00000 0.00000 -1.12582 0.00000 0.00000 -1.12582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.069 0.000 0.000 104.069 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.534 0.000 0.000 -134.534 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123616E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123616E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225152E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225152E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884668E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884668E-02 :DEN : DENSITY INTEGRALS = -6085.426054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52138 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52138 -0.54926 v5,v5c,v5x -1.21376 -0.45883 -0.75493 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69820 -0.69710 v5,v5c,v5x 0.00111 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991900 -5.0991553 -3.5001960 -3.5001960 -3.4941004 :EIG00006: -3.4941004 -3.4925626 -3.4912274 -2.6569577 -2.6569577 :EIG00011: -2.6567386 -2.6567386 -2.6544316 -2.6541383 -1.2934456 :EIG00016: -1.2932613 -1.2927683 -1.2924964 -1.2922473 -1.2922473 :EIG00021: -1.2919024 -1.2919024 -1.2913279 -1.2912715 -0.3411266 :EIG00026: -0.1912994 0.0510562 0.1605102 0.2195661 0.2195661 :EIG00031: 0.2364597 0.3185710 0.3267176 0.3267176 0.3346550 :EIG00036: 0.3935518 0.4071938 0.4071938 0.4356048 0.5386379 :EIG00041: 0.6562926 0.6796934 0.6796934 0.7231659 0.7356670 :EIG00046: 0.8017622 0.8206075 0.8206075 0.9997487 1.0035868 :EIG00051: 1.0963811 1.1741188 1.1741188 1.2265001 1.2309090 :EIG00056: 1.3162774 1.3192126 1.3192126 1.5213274 1.5213274 :EIG00061: 1.5232404 1.5232404 1.5713089 1.6143305 1.6514399 :EIG00066: 1.6514399 1.6726768 1.7211635 1.7273937 1.8539272 :EIG00071: 1.9640771 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181959 0.243976 2.00000000 :BAN00031: 31 0.222232 0.268752 2.00000000 :BAN00032: 32 0.235811 0.334117 2.00000000 :BAN00033: 33 0.265488 0.334117 2.00000000 :BAN00034: 34 0.273467 0.348044 2.00000000 :BAN00035: 35 0.287787 0.376416 2.00000000 :BAN00036: 36 0.298876 0.393556 1.93034196 :BAN00037: 37 0.338630 0.422920 1.89599335 :BAN00038: 38 0.339076 0.429680 1.86951002 :BAN00039: 39 0.369273 0.524246 0.19845496 :BAN00040: 40 0.369838 0.554654 0.10569972 :BAN00041: 41 0.439762 0.662252 0.00000000 :BAN00042: 42 0.439802 0.679724 0.00000000 :BAN00043: 43 0.601454 0.820685 0.00000000 :BAN00044: 44 0.605633 0.839666 0.00000000 :BAN00045: 45 0.631567 0.911790 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88764 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235594 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2516 0.0254 2.1570 4.3516 0.0000 1.3174 1.2518 1.2163 2.4660 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1603 -0.2519 6.0945 -3.4395 0.0153 -0.4986 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1783 0.4141 0.2128 6.2364 0.3248 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.071079 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124054 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3880 0.7448 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6362 -0.2160 0.0756 -0.2025 9.9193 -1.2920 0.0002 -2.0209 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3663 0.1369 1.0573 0.2171 0.0580 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.201140 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878510 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7877 6.0414 -2.6362 0.0087 -0.2616 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1896 0.3353 0.2223 0.0986 0.2566 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118235 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309887834 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3129244226 = 26.182163893 sum_i Sigma_oo(i)*n(i)/2= 81.9714280733 *n/2= 81.9703606677 :EORB -0.684630560368 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397501391 Ry :2S 001: 2S -59.324026589 Ry :2PP001: 2P* -51.026039200 Ry :2P 001: 2P -50.108632766 Ry :3S 001: 3S -5.989576673 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.588 0.000 0.000 -86.588 :1S 002: 1S -804.518796471 Ry :2S 002: 2S -99.917610953 Ry :2PP002: 2P* -88.775919908 Ry :2P 002: 2P -86.433387671 Ry :3S 002: 3S -11.515502618 Ry :3PP002: 3P* -7.843034617 Ry :3P 002: 3P -7.528786636 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.939 0.000 0.000 44.939 :1S 003: 1S -91.802659695 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059255 0.000000 14883.189900 14889.249154 :RTO002: 2 27.395242 0.000000 31233.449546 31260.844788 :RTO003: 3 71.057118 0.000000 1081.934060 1152.991177 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236183 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349639 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228522 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785097 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231214 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784125 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024409 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003138 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000879 :DIS : CHARGE DISTANCE ( 0.0024409 for atom 1 spin 1) 0.0009476 :BIG check (qbig,qrms,qtot) 0.814D-03 0.101D-02 0.948D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42187 DISTAN 0.0003925 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0008234 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 1.0000 Expected 0.0124 Next 0.0122 All 1.0000 :INFO : Bounds 0.542D-01 0.200D+00 0.822D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.241 RED 1.000 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.542D-01 0.122D-01 :DIRP : |BROYD|= 0.371D-04 |PRATT|= 0.385D-03 ANGLE= 80.5 DEGREES :DIRB : |BROYD|= 0.684D-04 |PRATT|= 0.224D-02 ANGLE= 76.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231207 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.481 0.000 0.000 17.481 partial forces :FOR003: 3.ATOM 89.595 0.000 0.000 -89.595 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.481 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.595 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.481000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.595000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42274E+00 :EFG001: EFG = 0.27694 *10**21 V / m**2 V20 TOT/SRF= 0.23984 0.02254 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13847 0.00000 0.00000 -0.13847 0.00000 0.00000 0.00000 -0.13847 0.00000 0.00000 -0.13847 0.00000 0.00000 0.00000 0.27694 0.00000 0.00000 0.27694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.15614 *10**21 V / m**2 V20 TOT/SRF= -1.86727 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07807 0.00000 0.00000 1.07807 0.00000 0.00000 0.00000 1.07807 0.00000 0.00000 1.07807 0.00000 0.00000 0.00000 -2.15614 0.00000 0.00000 -2.15614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12581 *10**21 V / m**2 V20 TOT/SRF= -0.97498 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56290 0.00000 0.00000 0.56290 0.00000 0.00000 0.00000 0.56290 0.00000 0.00000 0.56290 0.00000 0.00000 0.00000 -1.12581 0.00000 0.00000 -1.12581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.073 0.000 0.000 104.073 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.546 0.000 0.000 -134.546 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123685E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123685E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225193E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225193E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884623E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884623E-02 :DEN : DENSITY INTEGRALS = -6085.426286 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52138 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52138 -0.54926 v5,v5c,v5x -1.21376 -0.45883 -0.75493 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69820 -0.69710 v5,v5c,v5x 0.00111 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991880 -5.0991533 -3.5001963 -3.5001963 -3.4941007 :EIG00006: -3.4941007 -3.4925626 -3.4912274 -2.6569556 -2.6569556 :EIG00011: -2.6567364 -2.6567364 -2.6544297 -2.6541364 -1.2934432 :EIG00016: -1.2932589 -1.2927658 -1.2924940 -1.2922454 -1.2922454 :EIG00021: -1.2919005 -1.2919005 -1.2913262 -1.2912698 -0.3411271 :EIG00026: -0.1912997 0.0510553 0.1605092 0.2195658 0.2195658 :EIG00031: 0.2364590 0.3185708 0.3267173 0.3267173 0.3346550 :EIG00036: 0.3935512 0.4071936 0.4071936 0.4356044 0.5386373 :EIG00041: 0.6562923 0.6796936 0.6796936 0.7231660 0.7356665 :EIG00046: 0.8017627 0.8206070 0.8206070 0.9997484 1.0035864 :EIG00051: 1.0963808 1.1741186 1.1741186 1.2265005 1.2309083 :EIG00056: 1.3162777 1.3192127 1.3192127 1.5213272 1.5213272 :EIG00061: 1.5232399 1.5232399 1.5713085 1.6143298 1.6514399 :EIG00066: 1.6514399 1.6726769 1.7211630 1.7273934 1.8539266 :EIG00071: 1.9640770 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181958 0.243976 2.00000000 :BAN00031: 31 0.222232 0.268752 2.00000000 :BAN00032: 32 0.235811 0.334116 2.00000000 :BAN00033: 33 0.265487 0.334116 2.00000000 :BAN00034: 34 0.273467 0.348044 2.00000000 :BAN00035: 35 0.287786 0.376416 2.00000000 :BAN00036: 36 0.298876 0.393555 1.93034208 :BAN00037: 37 0.338629 0.422920 1.89599421 :BAN00038: 38 0.339076 0.429680 1.86951133 :BAN00039: 39 0.369273 0.524246 0.19845248 :BAN00040: 40 0.369838 0.554653 0.10569989 :BAN00041: 41 0.439762 0.662251 0.00000000 :BAN00042: 42 0.439801 0.679724 0.00000000 :BAN00043: 43 0.601454 0.820685 0.00000000 :BAN00044: 44 0.605634 0.839666 0.00000000 :BAN00045: 45 0.631567 0.911789 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88764 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235595 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2516 0.0254 2.1570 4.3516 0.0000 1.3174 1.2518 1.2163 2.4660 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1603 -0.2519 6.0945 -3.4395 0.0153 -0.4986 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1783 0.4141 0.2128 6.2364 0.3248 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.071215 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124054 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3881 0.7448 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6362 -0.2160 0.0756 -0.2025 9.9193 -1.2920 0.0002 -2.0209 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3663 0.1369 1.0573 0.2171 0.0580 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.201273 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878508 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7877 6.0414 -2.6362 0.0087 -0.2616 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1896 0.3353 0.2223 0.0986 0.2566 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118231 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309828544 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3129244226 = 26.182163893 sum_i Sigma_oo(i)*n(i)/2= 81.9714280733 *n/2= 81.9703606677 :EORB -0.684630560368 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397503145 Ry :2S 001: 2S -59.324026898 Ry :2PP001: 2P* -51.026039680 Ry :2P 001: 2P -50.108633231 Ry :3S 001: 3S -5.989576787 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.594 0.000 0.000 -86.594 :1S 002: 1S -804.518788659 Ry :2S 002: 2S -99.917604700 Ry :2PP002: 2P* -88.775913369 Ry :2P 002: 2P -86.433381168 Ry :3S 002: 3S -11.515500202 Ry :3PP002: 3P* -7.843032255 Ry :3P 002: 3P -7.528784343 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.942 0.000 0.000 44.942 :1S 003: 1S -91.802655847 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059261 0.000000 14883.189908 14889.249169 :RTO002: 2 27.395239 0.000000 31233.449426 31260.844665 :RTO003: 3 71.057031 0.000000 1081.934066 1152.991097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236185 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228522 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231207 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003119 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000853 :DIS : CHARGE DISTANCE ( 0.0024361 for atom 1 spin 1) 0.0009444 :BIG check (qbig,qrms,qtot) 0.812D-03 0.100D-02 0.944D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42186 DISTAN 0.0003920 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0008227 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 0.9989 Expected 0.0122 Next 0.0122 All 0.9991 :INFO : Bounds 0.543D-01 0.200D+00 0.821D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.257 RED 0.999 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.543D-01 0.122D-01 :DIRP : |BROYD|= 0.764D-05 |PRATT|= 0.386D-03 ANGLE= 94.1 DEGREES :DIRB : |BROYD|= 0.154D-04 |PRATT|= 0.224D-02 ANGLE= 80.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284770 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342264 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784142 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429701 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.479 0.000 0.000 17.479 partial forces :FOR003: 3.ATOM 89.604 0.000 0.000 -89.604 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.479 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.604 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.479000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.604000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42274E+00 :EFG001: EFG = 0.27692 *10**21 V / m**2 V20 TOT/SRF= 0.23982 0.02254 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13846 0.00000 0.00000 -0.13846 0.00000 0.00000 0.00000 -0.13846 0.00000 0.00000 -0.13846 0.00000 0.00000 0.00000 0.27692 0.00000 0.00000 0.27692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.15622 *10**21 V / m**2 V20 TOT/SRF= -1.86734 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07811 0.00000 0.00000 1.07811 0.00000 0.00000 0.00000 1.07811 0.00000 0.00000 1.07811 0.00000 0.00000 0.00000 -2.15622 0.00000 0.00000 -2.15622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12581 *10**21 V / m**2 V20 TOT/SRF= -0.97498 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56290 0.00000 0.00000 0.56290 0.00000 0.00000 0.00000 0.56290 0.00000 0.00000 0.56290 0.00000 0.00000 0.00000 -1.12581 0.00000 0.00000 -1.12581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.072 0.000 0.000 104.072 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.543 0.000 0.000 -134.543 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123671E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225186E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225186E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884631E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884631E-02 :DEN : DENSITY INTEGRALS = -6085.426240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52138 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52138 -0.54926 v5,v5c,v5x -1.21376 -0.45883 -0.75493 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69820 -0.69710 v5,v5c,v5x 0.00111 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991885 -5.0991537 -3.5001963 -3.5001963 -3.4941006 :EIG00006: -3.4941006 -3.4925626 -3.4912274 -2.6569560 -2.6569560 :EIG00011: -2.6567369 -2.6567369 -2.6544301 -2.6541368 -1.2934437 :EIG00016: -1.2932594 -1.2927663 -1.2924944 -1.2922458 -1.2922458 :EIG00021: -1.2919008 -1.2919008 -1.2913265 -1.2912702 -0.3411270 :EIG00026: -0.1912996 0.0510555 0.1605094 0.2195659 0.2195659 :EIG00031: 0.2364591 0.3185708 0.3267174 0.3267174 0.3346550 :EIG00036: 0.3935513 0.4071936 0.4071936 0.4356045 0.5386375 :EIG00041: 0.6562924 0.6796936 0.6796936 0.7231660 0.7356666 :EIG00046: 0.8017626 0.8206071 0.8206071 0.9997485 1.0035865 :EIG00051: 1.0963809 1.1741186 1.1741186 1.2265004 1.2309085 :EIG00056: 1.3162777 1.3192127 1.3192127 1.5213273 1.5213273 :EIG00061: 1.5232400 1.5232400 1.5713086 1.6143300 1.6514399 :EIG00066: 1.6514399 1.6726769 1.7211631 1.7273935 1.8539267 :EIG00071: 1.9640770 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181958 0.243976 2.00000000 :BAN00031: 31 0.222232 0.268752 2.00000000 :BAN00032: 32 0.235811 0.334117 2.00000000 :BAN00033: 33 0.265487 0.334117 2.00000000 :BAN00034: 34 0.273467 0.348044 2.00000000 :BAN00035: 35 0.287787 0.376416 2.00000000 :BAN00036: 36 0.298876 0.393556 1.93034207 :BAN00037: 37 0.338630 0.422920 1.89599405 :BAN00038: 38 0.339076 0.429680 1.86951108 :BAN00039: 39 0.369273 0.524246 0.19845296 :BAN00040: 40 0.369838 0.554653 0.10569985 :BAN00041: 41 0.439762 0.662251 0.00000000 :BAN00042: 42 0.439801 0.679724 0.00000000 :BAN00043: 43 0.601454 0.820685 0.00000000 :BAN00044: 44 0.605634 0.839666 0.00000000 :BAN00045: 45 0.631567 0.911789 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88764 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235594 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2516 0.0254 2.1570 4.3516 0.0000 1.3174 1.2518 1.2163 2.4660 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1603 -0.2519 6.0945 -3.4395 0.0153 -0.4986 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1783 0.4141 0.2128 6.2364 0.3248 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.071186 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124054 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3881 0.7448 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6362 -0.2160 0.0756 -0.2025 9.9193 -1.2920 0.0002 -2.0209 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3663 0.1369 1.0573 0.2171 0.0580 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.201246 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878509 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7877 6.0414 -2.6362 0.0087 -0.2616 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1896 0.3353 0.2223 0.0986 0.2566 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118232 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999998 :SUM : SUM OF EIGENVALUES = -114.309840517 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3129244226 = 26.182163893 sum_i Sigma_oo(i)*n(i)/2= 81.9714280733 *n/2= 81.9703606677 :EORB -0.684630560368 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397502732 Ry :2S 001: 2S -59.324026781 Ry :2PP001: 2P* -51.026039527 Ry :2P 001: 2P -50.108633081 Ry :3S 001: 3S -5.989576750 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.592 0.000 0.000 -86.592 :1S 002: 1S -804.518790302 Ry :2S 002: 2S -99.917606010 Ry :2PP002: 2P* -88.775914740 Ry :2P 002: 2P -86.433382531 Ry :3S 002: 3S -11.515500678 Ry :3PP002: 3P* -7.843032720 Ry :3P 002: 3P -7.528784793 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.942 0.000 0.000 44.942 :1S 003: 1S -91.802656634 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059260 0.000000 14883.189901 14889.249161 :RTO002: 2 27.395239 0.000000 31233.449454 31260.844693 :RTO003: 3 71.057049 0.000000 1081.934065 1152.991114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236184 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228521 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342264 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784142 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024368 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003124 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000859 :DIS : CHARGE DISTANCE ( 0.0024368 for atom 1 spin 1) 0.0009450 :BIG check (qbig,qrms,qtot) 0.812D-03 0.100D-02 0.945D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42186 DISTAN 0.0003920 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0008227 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 1.0001 Expected 0.0122 Next 0.0084 All 1.0000 :INFO : Bounds 0.543D-01 0.200D+00 0.119D+02 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.274 RED 1.000 PRED 0.012 NEXT 0.008 :INFO : DMIXM and Projections 0.543D-01 0.839D-02 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.388D-03 ANGLE= 107.2 DEGREES :DIRB : |BROYD|= 0.519D-03 |PRATT|= 0.224D-02 ANGLE= 144.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284787 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342269 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231157 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429702 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.480 0.000 0.000 17.480 partial forces :FOR003: 3.ATOM 89.601 0.000 0.000 -89.601 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.480 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.601 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.480000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.601000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42275E+00 :EFG001: EFG = 0.27824 *10**21 V / m**2 V20 TOT/SRF= 0.24096 0.02255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13912 0.00000 0.00000 -0.13912 0.00000 0.00000 0.00000 -0.13912 0.00000 0.00000 -0.13912 0.00000 0.00000 0.00000 0.27824 0.00000 0.00000 0.27824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.15667 *10**21 V / m**2 V20 TOT/SRF= -1.86773 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07833 0.00000 0.00000 1.07833 0.00000 0.00000 0.00000 1.07833 0.00000 0.00000 1.07833 0.00000 0.00000 0.00000 -2.15667 0.00000 0.00000 -2.15667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12586 *10**21 V / m**2 V20 TOT/SRF= -0.97502 -0.02411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56293 0.00000 0.00000 0.56293 0.00000 0.00000 0.00000 0.56293 0.00000 0.00000 0.56293 0.00000 0.00000 0.00000 -1.12586 0.00000 0.00000 -1.12586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.062 0.000 0.000 104.062 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.545 0.000 0.000 -134.545 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225028E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225028E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884734E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884734E-02 :DEN : DENSITY INTEGRALS = -6085.426181 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52138 -0.45882 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52138 -0.54926 v5,v5c,v5x -1.21376 -0.45882 -0.75493 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69820 -0.69710 v5,v5c,v5x 0.00111 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991894 -5.0991547 -3.5001953 -3.5001953 -3.4940997 :EIG00006: -3.4940997 -3.4925623 -3.4912270 -2.6569572 -2.6569572 :EIG00011: -2.6567381 -2.6567381 -2.6544308 -2.6541375 -1.2934458 :EIG00016: -1.2932615 -1.2927684 -1.2924965 -1.2922472 -1.2922472 :EIG00021: -1.2919022 -1.2919022 -1.2913276 -1.2912712 -0.3411264 :EIG00026: -0.1913000 0.0510568 0.1605128 0.2195668 0.2195668 :EIG00031: 0.2364612 0.3185717 0.3267180 0.3267180 0.3346560 :EIG00036: 0.3935536 0.4071942 0.4071942 0.4356057 0.5386372 :EIG00041: 0.6562926 0.6796924 0.6796924 0.7231656 0.7356675 :EIG00046: 0.8017619 0.8206075 0.8206075 0.9997489 1.0035872 :EIG00051: 1.0963816 1.1741197 1.1741197 1.2264989 1.2309086 :EIG00056: 1.3162770 1.3192121 1.3192121 1.5213278 1.5213278 :EIG00061: 1.5232401 1.5232401 1.5713088 1.6143318 1.6514397 :EIG00066: 1.6514397 1.6726765 1.7211635 1.7273947 1.8539275 :EIG00071: 1.9640772 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181961 0.243977 2.00000000 :BAN00031: 31 0.222232 0.268754 2.00000000 :BAN00032: 32 0.235813 0.334117 2.00000000 :BAN00033: 33 0.265489 0.334117 2.00000000 :BAN00034: 34 0.273469 0.348045 2.00000000 :BAN00035: 35 0.287788 0.376417 2.00000000 :BAN00036: 36 0.298876 0.393558 1.93034132 :BAN00037: 37 0.338632 0.422920 1.89598968 :BAN00038: 38 0.339078 0.429681 1.86950490 :BAN00039: 39 0.369274 0.524246 0.19846275 :BAN00040: 40 0.369838 0.554654 0.10570135 :BAN00041: 41 0.439763 0.662252 0.00000000 :BAN00042: 42 0.439802 0.679723 0.00000000 :BAN00043: 43 0.601454 0.820684 0.00000000 :BAN00044: 44 0.605633 0.839666 0.00000000 :BAN00045: 45 0.631567 0.911790 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88764 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235581 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2516 0.0254 2.1570 4.3516 0.0000 1.3174 1.2518 1.2163 2.4661 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1603 -0.2519 6.0945 -3.4395 0.0153 -0.4986 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2836 0.1783 0.4141 0.2128 6.2364 0.3248 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.070825 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124060 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3881 0.7448 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6362 -0.2160 0.0756 -0.2025 9.9193 -1.2920 0.0002 -2.0209 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3663 0.1369 1.0573 0.2171 0.0580 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.201046 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878512 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7877 6.0414 -2.6362 0.0087 -0.2616 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1896 0.3353 0.2223 0.0986 0.2566 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118240 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309849244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3129244226 = 26.182163893 sum_i Sigma_oo(i)*n(i)/2= 81.9714280733 *n/2= 81.9703606677 :EORB -0.684630560368 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397501312 Ry :2S 001: 2S -59.324027619 Ry :2PP001: 2P* -51.026040119 Ry :2P 001: 2P -50.108633693 Ry :3S 001: 3S -5.989576272 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.595 0.000 0.000 -86.595 :1S 002: 1S -804.518790732 Ry :2S 002: 2S -99.917606338 Ry :2PP002: 2P* -88.775915038 Ry :2P 002: 2P -86.433382832 Ry :3S 002: 3S -11.515502260 Ry :3PP002: 3P* -7.843034310 Ry :3P 002: 3P -7.528786402 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.942 0.000 0.000 44.942 :1S 003: 1S -91.802659514 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059227 0.000000 14883.190361 14889.249588 :RTO002: 2 27.395294 0.000000 31233.449304 31260.844597 :RTO003: 3 71.057100 0.000000 1081.934012 1152.991111 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236264 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228580 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284787 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342269 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231157 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003027 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000851 :DIS : CHARGE DISTANCE ( 0.0024506 for atom 1 spin 1) 0.0009461 :BIG check (qbig,qrms,qtot) 0.817D-03 0.101D-02 0.946D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42187 DISTAN 0.0003946 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0008322 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 1.0090 Expected 0.0084 Next 0.3757 All 1.0113 :INFO : Bounds 0.537D-01 0.200D+00 0.266D+00 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 4.919 RED 1.009 PRED 0.008 NEXT 0.376 :INFO : DMIXM and Projections 0.537D-01 0.376D+00 :DIRP : |BROYD|= 0.722D-02 |PRATT|= 0.444D-03 ANGLE= 61.4 DEGREES :DIRB : |BROYD|= 0.316D-01 |PRATT|= 0.225D-02 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281647 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342476 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234122 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.467 0.000 0.000 17.467 partial forces :FOR003: 3.ATOM 89.603 0.000 0.000 -89.603 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.467 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.603 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.467000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.603000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.22246 *10**21 V / m**2 V20 TOT/SRF= 0.19266 0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11123 0.00000 0.00000 -0.11123 0.00000 0.00000 0.00000 -0.11123 0.00000 0.00000 -0.11123 0.00000 0.00000 0.00000 0.22246 0.00000 0.00000 0.22246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.13614 *10**21 V / m**2 V20 TOT/SRF= -1.84995 -0.00996 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.06807 0.00000 0.00000 1.06807 0.00000 0.00000 0.00000 1.06807 0.00000 0.00000 1.06807 0.00000 0.00000 0.00000 -2.13614 0.00000 0.00000 -2.13614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12191 *10**21 V / m**2 V20 TOT/SRF= -0.97160 -0.02364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56095 0.00000 0.00000 0.56095 0.00000 0.00000 0.00000 0.56095 0.00000 0.00000 0.56095 0.00000 0.00000 0.00000 -1.12191 0.00000 0.00000 -1.12191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.731 0.000 0.000 104.731 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.620 0.000 0.000 -134.620 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130319E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233626E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233626E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1878864E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1878864E-02 :DEN : DENSITY INTEGRALS = -6085.443316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52149 -0.45927 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02776 0.52149 -0.54925 v5,v5c,v5x -1.21391 -0.45927 -0.75464 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69823 -0.69716 v5,v5c,v5x 0.00107 0.69823 -0.69716 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991011 -5.0990663 -3.5000432 -3.5000432 -3.4939453 :EIG00006: -3.4939453 -3.4923942 -3.4910584 -2.6568479 -2.6568479 :EIG00011: -2.6566288 -2.6566288 -2.6543541 -2.6540608 -1.2933307 :EIG00016: -1.2931463 -1.2926514 -1.2923795 -1.2921713 -1.2921713 :EIG00021: -1.2918263 -1.2918263 -1.2912704 -1.2912140 -0.3411631 :EIG00026: -0.1912844 0.0510049 0.1604219 0.2196187 0.2196187 :EIG00031: 0.2364958 0.3186331 0.3267836 0.3267836 0.3347181 :EIG00036: 0.3936064 0.4072255 0.4072255 0.4357266 0.5386430 :EIG00041: 0.6562755 0.6798041 0.6798041 0.7232116 0.7356774 :EIG00046: 0.8017856 0.8205945 0.8205945 0.9997438 1.0035619 :EIG00051: 1.0963658 1.1740642 1.1740642 1.2265777 1.2308893 :EIG00056: 1.3163031 1.3192494 1.3192494 1.5213020 1.5213020 :EIG00061: 1.5232421 1.5232421 1.5712942 1.6142368 1.6514701 :EIG00066: 1.6514701 1.6726974 1.7211891 1.7273211 1.8538819 :EIG00071: 1.9640799 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181870 0.243980 2.00000000 :BAN00031: 31 0.222277 0.268786 2.00000000 :BAN00032: 32 0.235765 0.334195 2.00000000 :BAN00033: 33 0.265444 0.334195 2.00000000 :BAN00034: 34 0.273484 0.348126 2.00000000 :BAN00035: 35 0.287829 0.376427 2.00000000 :BAN00036: 36 0.298929 0.393611 1.93041440 :BAN00037: 37 0.338657 0.422924 1.89605076 :BAN00038: 38 0.339102 0.429671 1.86960137 :BAN00039: 39 0.369394 0.524292 0.19813512 :BAN00040: 40 0.369959 0.554641 0.10579835 :BAN00041: 41 0.439862 0.662238 0.00000000 :BAN00042: 42 0.439901 0.679833 0.00000000 :BAN00043: 43 0.601535 0.820717 0.00000000 :BAN00044: 44 0.605733 0.839676 0.00000000 :BAN00045: 45 0.631598 0.911774 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88770 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2507 0.0254 2.1570 4.3518 0.0000 1.3174 1.2522 1.2160 2.4651 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1604 -0.2520 6.0945 -3.4393 0.0153 -0.4986 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2837 0.1784 0.4143 0.2128 6.2354 0.3249 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.088330 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124083 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3881 0.7448 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6362 -0.2160 0.0756 -0.2026 9.9193 -1.2919 0.0002 -2.0206 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3662 0.1369 1.0573 0.2172 0.0580 0.3051 0.0090 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.212304 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878547 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1356 -4.7877 6.0413 -2.6361 0.0087 -0.2616 0.0015 -0.4337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2414 0.1896 0.3354 0.2223 0.0986 0.2566 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118192 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304065401 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3129244226 = 26.182163893 sum_i Sigma_oo(i)*n(i)/2= 81.9714280733 *n/2= 81.9703606677 :EORB -0.684630560368 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397204475 Ry :2S 001: 2S -59.323632296 Ry :2PP001: 2P* -51.025652715 Ry :2P 001: 2P -50.108245742 Ry :3S 001: 3S -5.989394922 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.666 0.000 0.000 -86.666 :1S 002: 1S -804.518739574 Ry :2S 002: 2S -99.917569416 Ry :2PP002: 2P* -88.775878386 Ry :2P 002: 2P -86.433346204 Ry :3S 002: 3S -11.515410787 Ry :3PP002: 3P* -7.842942718 Ry :3P 002: 3P -7.528694038 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.989 0.000 0.000 44.989 :1S 003: 1S -91.802385323 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061134 0.000000 14883.165417 14889.226551 :RTO002: 2 27.393360 0.000000 31233.457172 31260.850532 :RTO003: 3 71.052954 0.000000 1081.936554 1152.989509 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5246134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344004 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228804 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281647 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342476 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234122 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005418 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004595 :DIS : CHARGE DISTANCE ( 0.0005418 for atom 2 spin 1) 0.0004980 :BIG check (qbig,qrms,qtot) 0.181D-03 0.353D-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 5.42100 DISTAN 0.0003642 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0002486 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 0.6859 Expected 0.3757 Next 0.9948 All 0.3372 :INFO : Bounds 0.107D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.440 RED 0.686 PRED 0.376 NEXT 0.995 :INFO : DMIXM and Projections 0.101D+00 0.995D+00 :DIRP : |BROYD|= 0.592D-03 |PRATT|= 0.693D-03 ANGLE= 14.6 DEGREES :DIRB : |BROYD|= 0.155D-02 |PRATT|= 0.141D-02 ANGLE= 28.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281785 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342653 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233620 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782834 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429542 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.065 0.000 0.000 18.065 partial forces :FOR003: 3.ATOM 89.631 0.000 0.000 -89.631 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.065 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.631 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.065000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.631000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42237E+00 :EFG001: EFG = 0.21003 *10**21 V / m**2 V20 TOT/SRF= 0.18189 0.02210 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10502 0.00000 0.00000 -0.10502 0.00000 0.00000 0.00000 -0.10502 0.00000 0.00000 -0.10502 0.00000 0.00000 0.00000 0.21003 0.00000 0.00000 0.21003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.14308 *10**21 V / m**2 V20 TOT/SRF= -1.85596 -0.01000 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07154 0.00000 0.00000 1.07154 0.00000 0.00000 0.00000 1.07154 0.00000 0.00000 1.07154 0.00000 0.00000 0.00000 -2.14308 0.00000 0.00000 -2.14308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43289E+00 :EFG003: EFG = -1.12188 *10**21 V / m**2 V20 TOT/SRF= -0.97158 -0.02363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56094 0.00000 0.00000 0.56094 0.00000 0.00000 0.00000 0.56094 0.00000 0.00000 0.56094 0.00000 0.00000 0.00000 -1.12188 0.00000 0.00000 -1.12188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.862 0.000 0.000 102.862 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.080 0.000 0.000 -134.080 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130029E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130029E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232329E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232329E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1878922E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1878922E-02 :DEN : DENSITY INTEGRALS = -6085.442035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52158 -0.45935 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02769 0.52158 -0.54927 v5,v5c,v5x -1.21399 -0.45935 -0.75463 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69822 -0.69715 v5,v5c,v5x 0.00107 0.69822 -0.69715 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990938 -5.0990590 -3.5000600 -3.5000600 -3.4939619 :EIG00006: -3.4939619 -3.4923532 -3.4910173 -2.6568434 -2.6568434 :EIG00011: -2.6566243 -2.6566243 -2.6543495 -2.6540561 -1.2933639 :EIG00016: -1.2931795 -1.2926848 -1.2924129 -1.2922011 -1.2922011 :EIG00021: -1.2918561 -1.2918561 -1.2912988 -1.2912424 -0.3411826 :EIG00026: -0.1913019 0.0510090 0.1603862 0.2196122 0.2196122 :EIG00031: 0.2364608 0.3186546 0.3267782 0.3267782 0.3347343 :EIG00036: 0.3935755 0.4072198 0.4072198 0.4356998 0.5386632 :EIG00041: 0.6562634 0.6798067 0.6798067 0.7232303 0.7356545 :EIG00046: 0.8017886 0.8206054 0.8206054 0.9997484 1.0035716 :EIG00051: 1.0963777 1.1740519 1.1740519 1.2265946 1.2309010 :EIG00056: 1.3162971 1.3192457 1.3192457 1.5212998 1.5212998 :EIG00061: 1.5232594 1.5232594 1.5712983 1.6142114 1.6514790 :EIG00066: 1.6514790 1.6727108 1.7211841 1.7273045 1.8538968 :EIG00071: 1.9640891 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181841 0.243973 2.00000000 :BAN00031: 31 0.222272 0.268781 2.00000000 :BAN00032: 32 0.235751 0.334191 2.00000000 :BAN00033: 33 0.265430 0.334191 2.00000000 :BAN00034: 34 0.273475 0.348133 2.00000000 :BAN00035: 35 0.287824 0.376428 2.00000000 :BAN00036: 36 0.298945 0.393580 1.93041996 :BAN00037: 37 0.338647 0.422910 1.89613003 :BAN00038: 38 0.339085 0.429654 1.86973456 :BAN00039: 39 0.369401 0.524298 0.19794955 :BAN00040: 40 0.369965 0.554645 0.10576590 :BAN00041: 41 0.439873 0.662227 0.00000000 :BAN00042: 42 0.439913 0.679836 0.00000000 :BAN00043: 43 0.601545 0.820730 0.00000000 :BAN00044: 44 0.605749 0.839675 0.00000000 :BAN00045: 45 0.631606 0.911767 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233794 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2493 0.0254 2.1570 4.3518 0.0000 1.3167 1.2548 1.2137 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1621 -0.2513 6.0955 -3.4388 0.0148 -0.5083 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2820 0.1787 0.4133 0.2130 6.2345 0.3249 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.125741 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124327 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9774 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6275 -0.2166 0.0781 -0.2016 9.9194 -1.2920 0.0002 -2.0326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3749 0.1368 1.0551 0.2171 0.0580 0.3052 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.194602 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878721 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7826 6.0411 -2.6362 0.0086 -0.2624 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2390 0.1902 0.3358 0.2218 0.0988 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.119435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306144415 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3346660038 = 26.1841249834 sum_i Sigma_oo(i)*n(i)/2= 81.9834644319 *n/2= 82.0610673167 :EORB -0.694768239232 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397171705 Ry :2S 001: 2S -59.323600530 Ry :2PP001: 2P* -51.025620374 Ry :2P 001: 2P -50.108213457 Ry :3S 001: 3S -5.989389864 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.557 0.000 0.000 -85.557 :1S 002: 1S -804.518763857 Ry :2S 002: 2S -99.917593877 Ry :2PP002: 2P* -88.775902570 Ry :2P 002: 2P -86.433370419 Ry :3S 002: 3S -11.515442390 Ry :3PP002: 3P* -7.842974282 Ry :3P 002: 3P -7.528725680 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.868 0.000 0.000 44.868 :1S 003: 1S -91.802430019 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062663 0.000000 14883.166374 14889.229037 :RTO002: 2 27.390889 0.000000 31233.456441 31260.847330 :RTO003: 3 71.052931 0.000000 1081.936472 1152.989403 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5262507 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2331643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231245 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281785 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342653 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233620 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782834 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014065 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002652 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005106 :DIS : CHARGE DISTANCE ( 0.0014065 for atom 1 spin 1) 0.0007274 :BIG check (qbig,qrms,qtot) 0.469D-03 0.620D-03 0.727D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42093 DISTAN 0.0002669 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0003482 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 1.1179 Expected 0.9948 Next 0.5685 All 1.2779 :INFO : Bounds 0.787D-01 0.200D+00 0.176D+00 0.787D-01 :DIRM : MEMORY 8/8 RESCALE 4.325 RED 1.118 PRED 0.995 NEXT 0.569 :INFO : DMIXM and Projections 0.787D-01 0.569D+00 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.387D-03 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.588D-02 |PRATT|= 0.140D-02 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283066 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342256 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232948 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783262 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440982 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.305 0.000 0.000 17.305 partial forces :FOR003: 3.ATOM 89.212 0.000 0.000 -89.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.305 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.212 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.305000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.212000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42241E+00 :EFG001: EFG = 0.21679 *10**21 V / m**2 V20 TOT/SRF= 0.18774 0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10839 0.00000 0.00000 -0.10839 0.00000 0.00000 0.00000 -0.10839 0.00000 0.00000 -0.10839 0.00000 0.00000 0.00000 0.21679 0.00000 0.00000 0.21679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.14746 *10**21 V / m**2 V20 TOT/SRF= -1.85975 -0.01013 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07373 0.00000 0.00000 1.07373 0.00000 0.00000 0.00000 1.07373 0.00000 0.00000 1.07373 0.00000 0.00000 0.00000 -2.14746 0.00000 0.00000 -2.14746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43290E+00 :EFG003: EFG = -1.12269 *10**21 V / m**2 V20 TOT/SRF= -0.97228 -0.02371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56135 0.00000 0.00000 0.56135 0.00000 0.00000 0.00000 0.56135 0.00000 0.00000 0.56135 0.00000 0.00000 0.00000 -1.12269 0.00000 0.00000 -1.12269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.185 0.000 0.000 102.185 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.921 0.000 0.000 -133.921 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230703E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230703E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879935E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879935E-02 :DEN : DENSITY INTEGRALS = -6085.434104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52159 -0.45932 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02768 0.52159 -0.54928 v5,v5c,v5x -1.21401 -0.45932 -0.75469 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69822 -0.69714 v5,v5c,v5x 0.00107 0.69822 -0.69714 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990987 -5.0990639 -3.5001753 -3.5001753 -3.4940780 :EIG00006: -3.4940780 -3.4924571 -3.4911214 -2.6568531 -2.6568531 :EIG00011: -2.6566340 -2.6566340 -2.6543533 -2.6540600 -1.2933891 :EIG00016: -1.2932047 -1.2927104 -1.2924385 -1.2922190 -1.2922190 :EIG00021: -1.2918740 -1.2918740 -1.2913131 -1.2912567 -0.3411835 :EIG00026: -0.1913102 0.0510115 0.1603544 0.2195553 0.2195553 :EIG00031: 0.2363836 0.3185973 0.3267221 0.3267221 0.3346691 :EIG00036: 0.3934849 0.4071836 0.4071836 0.4355942 0.5386700 :EIG00041: 0.6562642 0.6797666 0.6797666 0.7232129 0.7356205 :EIG00046: 0.8017842 0.8206088 0.8206088 0.9997415 1.0035732 :EIG00051: 1.0963734 1.1740559 1.1740559 1.2265870 1.2309099 :EIG00056: 1.3162943 1.3192350 1.3192350 1.5213024 1.5213024 :EIG00061: 1.5232625 1.5232625 1.5713008 1.6142147 1.6514680 :EIG00066: 1.6514680 1.6727057 1.7211579 1.7273116 1.8539078 :EIG00071: 1.9640838 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181828 0.243932 2.00000000 :BAN00031: 31 0.222232 0.268719 2.00000000 :BAN00032: 32 0.235730 0.334124 2.00000000 :BAN00033: 33 0.265404 0.334124 2.00000000 :BAN00034: 34 0.273425 0.348055 2.00000000 :BAN00035: 35 0.287756 0.376391 2.00000000 :BAN00036: 36 0.298916 0.393489 1.93040608 :BAN00037: 37 0.338573 0.422882 1.89619733 :BAN00038: 38 0.339010 0.429629 1.86983678 :BAN00039: 39 0.369310 0.524266 0.19789169 :BAN00040: 40 0.369875 0.554638 0.10566811 :BAN00041: 41 0.439801 0.662227 0.00000000 :BAN00042: 42 0.439841 0.679796 0.00000000 :BAN00043: 43 0.601510 0.820724 0.00000000 :BAN00044: 44 0.605714 0.839668 0.00000000 :BAN00045: 45 0.631585 0.911757 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88761 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234446 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2501 0.0254 2.1570 4.3518 0.0000 1.3167 1.2549 1.2138 2.4646 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1621 -0.2513 6.0955 -3.4389 0.0148 -0.5083 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2820 0.1787 0.4132 0.2130 6.2352 0.3248 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.126040 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124195 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9774 0.0093 0.3881 0.7449 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6275 -0.2166 0.0781 -0.2016 9.9194 -1.2920 0.0002 -2.0325 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3749 0.1368 1.0549 0.2171 0.0580 0.3051 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.192759 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878595 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7826 6.0411 -2.6362 0.0086 -0.2624 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2390 0.1902 0.3357 0.2218 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.119239 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309177504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3346660038 = 26.1841249834 sum_i Sigma_oo(i)*n(i)/2= 81.9834644319 *n/2= 82.0610673167 :EORB -0.694768239232 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397357428 Ry :2S 001: 2S -59.323797084 Ry :2PP001: 2P* -51.025816999 Ry :2P 001: 2P -50.108410034 Ry :3S 001: 3S -5.989508535 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.212 0.000 0.000 -85.212 :1S 002: 1S -804.518772205 Ry :2S 002: 2S -99.917600319 Ry :2PP002: 2P* -88.775908739 Ry :2P 002: 2P -86.433376610 Ry :3S 002: 3S -11.515463184 Ry :3PP002: 3P* -7.842995112 Ry :3P 002: 3P -7.528746714 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.825 0.000 0.000 44.825 :1S 003: 1S -91.802486283 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062371 0.000000 14883.172118 14889.234490 :RTO002: 2 27.390951 0.000000 31233.454572 31260.845523 :RTO003: 3 71.053131 0.000000 1081.936019 1152.989150 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5254628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338158 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229927 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283066 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342256 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232948 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783262 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003104 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003474 :DIS : CHARGE DISTANCE ( 0.0005436 for atom 1 spin 1) 0.0004005 :BIG check (qbig,qrms,qtot) 0.181D-03 0.292D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42109 DISTAN 0.0002198 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0001709 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 0.6778 Expected 0.5685 Next 0.7975 All 0.5199 :INFO : Bounds 0.151D+00 0.200D+00 0.125D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 4.043 RED 0.678 PRED 0.569 NEXT 0.798 :INFO : DMIXM and Projections 0.125D+00 0.798D+00 :DIRP : |BROYD|= 0.692D-03 |PRATT|= 0.475D-03 ANGLE= 18.5 DEGREES :DIRB : |BROYD|= 0.192D-02 |PRATT|= 0.116D-02 ANGLE= 38.8 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284346 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342026 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232129 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783672 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.441140 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.973 0.000 0.000 16.973 partial forces :FOR003: 3.ATOM 89.096 0.000 0.000 -89.096 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.973 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.096 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.973000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.096000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42240E+00 :EFG001: EFG = 0.20685 *10**21 V / m**2 V20 TOT/SRF= 0.17913 0.02208 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10342 0.00000 0.00000 -0.10342 0.00000 0.00000 0.00000 -0.10342 0.00000 0.00000 -0.10342 0.00000 0.00000 0.00000 0.20685 0.00000 0.00000 0.20685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15512 *10**21 V / m**2 V20 TOT/SRF= -1.86639 -0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07756 0.00000 0.00000 1.07756 0.00000 0.00000 0.00000 1.07756 0.00000 0.00000 1.07756 0.00000 0.00000 0.00000 -2.15512 0.00000 0.00000 -2.15512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12305 *10**21 V / m**2 V20 TOT/SRF= -0.97259 -0.02375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56152 0.00000 0.00000 0.56152 0.00000 0.00000 0.00000 0.56152 0.00000 0.00000 0.56152 0.00000 0.00000 0.00000 -1.12305 0.00000 0.00000 -1.12305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.858 0.000 0.000 100.858 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.544 0.000 0.000 -133.544 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127206E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127206E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229433E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229433E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880294E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880294E-02 :DEN : DENSITY INTEGRALS = -6085.426731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52166 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02764 0.52166 -0.54929 v5,v5c,v5x -1.21409 -0.45939 -0.75470 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00108 0.69821 -0.69713 v5,v5c,v5x 0.00108 0.69821 -0.69713 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990988 -5.0990640 -3.5002856 -3.5002856 -3.4941889 :EIG00006: -3.4941889 -3.4925096 -3.4911739 -2.6568580 -2.6568580 :EIG00011: -2.6566389 -2.6566389 -2.6543550 -2.6540617 -1.2934293 :EIG00016: -1.2932449 -1.2927511 -1.2924793 -1.2922532 -1.2922532 :EIG00021: -1.2919082 -1.2919082 -1.2913446 -1.2912882 -0.3411978 :EIG00026: -0.1913276 0.0510107 0.1602968 0.2195065 0.2195065 :EIG00031: 0.2362914 0.3185630 0.3266746 0.3266746 0.3346258 :EIG00036: 0.3933812 0.4071512 0.4071512 0.4354843 0.5386843 :EIG00041: 0.6562564 0.6797385 0.6797385 0.7232095 0.7355747 :EIG00046: 0.8017841 0.8206148 0.8206148 0.9997367 1.0035768 :EIG00051: 1.0963743 1.1740501 1.1740501 1.2265932 1.2309195 :EIG00056: 1.3162912 1.3192240 1.3192240 1.5213026 1.5213026 :EIG00061: 1.5232721 1.5232721 1.5713015 1.6141996 1.6514654 :EIG00066: 1.6514654 1.6727098 1.7211324 1.7273066 1.8539206 :EIG00071: 1.9640822 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181795 0.243889 2.00000000 :BAN00031: 31 0.222198 0.268662 2.00000000 :BAN00032: 32 0.235702 0.334069 2.00000000 :BAN00033: 33 0.265369 0.334069 2.00000000 :BAN00034: 34 0.273375 0.347997 2.00000000 :BAN00035: 35 0.287694 0.376359 2.00000000 :BAN00036: 36 0.298899 0.393385 1.93040784 :BAN00037: 37 0.338501 0.422851 1.89631773 :BAN00038: 38 0.338930 0.429597 1.87003299 :BAN00039: 39 0.369243 0.524242 0.19767821 :BAN00040: 40 0.369808 0.554631 0.10556323 :BAN00041: 41 0.439746 0.662219 0.00000000 :BAN00042: 42 0.439786 0.679768 0.00000000 :BAN00043: 43 0.601489 0.820726 0.00000000 :BAN00044: 44 0.605698 0.839661 0.00000000 :BAN00045: 45 0.631569 0.911742 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88754 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2507 0.0254 2.1570 4.3518 0.0000 1.3167 1.2552 1.2140 2.4647 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1622 -0.2513 6.0956 -3.4390 0.0148 -0.5083 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2819 0.1787 0.4132 0.2129 6.2358 0.3247 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.142127 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3880 0.7449 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6275 -0.2166 0.0781 -0.2017 9.9194 -1.2920 0.0002 -2.0324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3750 0.1368 1.0548 0.2171 0.0580 0.3050 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.191919 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878453 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7826 6.0410 -2.6362 0.0086 -0.2624 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1901 0.3357 0.2217 0.0987 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.119014 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312242741 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3346660038 = 26.1841249834 sum_i Sigma_oo(i)*n(i)/2= 81.9834644319 *n/2= 82.0610673167 :EORB -0.694768239232 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397483168 Ry :2S 001: 2S -59.323932277 Ry :2PP001: 2P* -51.025951807 Ry :2P 001: 2P -50.108544852 Ry :3S 001: 3S -5.989603446 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.411 0.000 0.000 -84.411 :1S 002: 1S -804.518800109 Ry :2S 002: 2S -99.917625746 Ry :2PP002: 2P* -88.775934032 Ry :2P 002: 2P -86.433401912 Ry :3S 002: 3S -11.515500410 Ry :3PP002: 3P* -7.843032323 Ry :3P 002: 3P -7.528784079 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.722 0.000 0.000 44.722 :1S 003: 1S -91.802558816 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062337 0.000000 14883.176049 14889.238385 :RTO002: 2 27.391310 0.000000 31233.453164 31260.844474 :RTO003: 3 71.053186 0.000000 1081.935762 1152.988948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229098 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784526 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284346 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342026 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232129 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783672 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001833 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001770 :DIS : CHARGE DISTANCE ( 0.0003129 for atom 2 spin 1) 0.0002244 :BIG check (qbig,qrms,qtot) 0.104D-03 0.165D-03 0.224D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42110 DISTAN 0.0001768 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0001056 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 0.7172 Expected 0.7975 Next 0.4016 All 0.6481 :INFO : Bounds 0.200D+00 0.200D+00 0.249D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.711 RED 0.717 PRED 0.798 NEXT 0.402 :INFO : DMIXM and Projections 0.200D+00 0.402D+00 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.559D-03 ANGLE= 2.3 DEGREES :DIRB : |BROYD|= 0.311D-02 |PRATT|= 0.118D-02 ANGLE= 12.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230650 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784179 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.441277 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.447 0.000 0.000 16.447 partial forces :FOR003: 3.ATOM 88.822 0.000 0.000 -88.822 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.447 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.822 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.447000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.822000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42241E+00 :EFG001: EFG = 0.18713 *10**21 V / m**2 V20 TOT/SRF= 0.16206 0.02205 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09357 0.00000 0.00000 -0.09357 0.00000 0.00000 0.00000 -0.09357 0.00000 0.00000 -0.09357 0.00000 0.00000 0.00000 0.18713 0.00000 0.00000 0.18713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17582 *10**21 V / m**2 V20 TOT/SRF= -1.88432 -0.01045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08791 0.00000 0.00000 1.08791 0.00000 0.00000 0.00000 1.08791 0.00000 0.00000 1.08791 0.00000 0.00000 0.00000 -2.17582 0.00000 0.00000 -2.17582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43295E+00 :EFG003: EFG = -1.12334 *10**21 V / m**2 V20 TOT/SRF= -0.97284 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56167 0.00000 0.00000 0.56167 0.00000 0.00000 0.00000 0.56167 0.00000 0.00000 0.56167 0.00000 0.00000 0.00000 -1.12334 0.00000 0.00000 -1.12334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.056 0.000 0.000 99.056 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.956 0.000 0.000 -132.956 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124465E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124465E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226633E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226633E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880915E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880915E-02 :DEN : DENSITY INTEGRALS = -6085.425209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52173 -0.45944 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52173 -0.54931 v5,v5c,v5x -1.21416 -0.45944 -0.75472 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991214 -5.0990867 -3.5002832 -3.5002832 -3.4941863 :EIG00006: -3.4941863 -3.4923957 -3.4910599 -2.6568887 -2.6568887 :EIG00011: -2.6566696 -2.6566696 -2.6543791 -2.6540859 -1.2935039 :EIG00016: -1.2933195 -1.2928268 -1.2925549 -1.2923134 -1.2923134 :EIG00021: -1.2919684 -1.2919684 -1.2913989 -1.2913426 -0.3412129 :EIG00026: -0.1913532 0.0510291 0.1602922 0.2195357 0.2195357 :EIG00031: 0.2362780 0.3186273 0.3266981 0.3266981 0.3346901 :EIG00036: 0.3933706 0.4071674 0.4071674 0.4354726 0.5387019 :EIG00041: 0.6562435 0.6797386 0.6797386 0.7232340 0.7355585 :EIG00046: 0.8017856 0.8206293 0.8206293 0.9997505 1.0035950 :EIG00051: 1.0964006 1.1740510 1.1740510 1.2265965 1.2309294 :EIG00056: 1.3162800 1.3192118 1.3192118 1.5213090 1.5213090 :EIG00061: 1.5232903 1.5232903 1.5713041 1.6141977 1.6514806 :EIG00066: 1.6514806 1.6727276 1.7211383 1.7273079 1.8539446 :EIG00071: 1.9640949 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181791 0.243909 2.00000000 :BAN00031: 31 0.222212 0.268693 2.00000000 :BAN00032: 32 0.235721 0.334101 2.00000000 :BAN00033: 33 0.265387 0.334101 2.00000000 :BAN00034: 34 0.273395 0.348053 2.00000000 :BAN00035: 35 0.287727 0.376395 2.00000000 :BAN00036: 36 0.298928 0.393375 1.93042132 :BAN00037: 37 0.338534 0.422858 1.89639696 :BAN00038: 38 0.338951 0.429600 1.87018991 :BAN00039: 39 0.369299 0.524262 0.19745474 :BAN00040: 40 0.369864 0.554643 0.10554938 :BAN00041: 41 0.439785 0.662207 0.00000000 :BAN00042: 42 0.439825 0.679768 0.00000000 :BAN00043: 43 0.601509 0.820734 0.00000000 :BAN00044: 44 0.605722 0.839662 0.00000000 :BAN00045: 45 0.631584 0.911744 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234714 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5088 6.2503 0.0254 2.1570 4.3518 0.0000 1.3165 1.2556 1.2141 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1622 -0.2514 6.0956 -3.4389 0.0148 -0.5083 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2819 0.1787 0.4132 0.2130 6.2355 0.3248 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.175954 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124302 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9774 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6275 -0.2167 0.0781 -0.2017 9.9194 -1.2921 0.0002 -2.0324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3750 0.1368 1.0550 0.2171 0.0580 0.3051 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.189671 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878462 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0410 -2.6363 0.0086 -0.2625 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1902 0.3357 0.2218 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.119066 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.313151422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3346660038 = 26.1841249834 sum_i Sigma_oo(i)*n(i)/2= 81.9834644319 *n/2= 82.0610673167 :EORB -0.694768239232 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397358058 Ry :2S 001: 2S -59.323850883 Ry :2PP001: 2P* -51.025864632 Ry :2P 001: 2P -50.108458177 Ry :3S 001: 3S -5.989562769 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.243 0.000 0.000 -83.243 :1S 002: 1S -804.518854554 Ry :2S 002: 2S -99.917672857 Ry :2PP002: 2P* -88.775981353 Ry :2P 002: 2P -86.433449190 Ry :3S 002: 3S -11.515566755 Ry :3PP002: 3P* -7.843098761 Ry :3P 002: 3P -7.528850811 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.527 0.000 0.000 44.527 :1S 003: 1S -91.802693519 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062231 0.000000 14883.181305 14889.243536 :RTO002: 2 27.393001 0.000000 31233.451094 31260.844096 :RTO003: 3 71.054510 0.000000 1081.935106 1152.989615 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5249782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340838 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784623 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285232 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230650 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784179 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000528 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000523 :DIS : CHARGE DISTANCE ( 0.0002002 for atom 1 spin 1) 0.0001018 :BIG check (qbig,qrms,qtot) 0.667D-04 0.872D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42106 DISTAN 0.0000807 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0000474 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.4529 Expected 0.4016 Next 0.6078 All 0.4506 :INFO : Bounds 0.400D+00 0.200D+00 0.165D+00 0.165D+00 :DIRM : MEMORY 8/8 RESCALE 3.443 RED 0.453 PRED 0.402 NEXT 0.608 :INFO : DMIXM and Projections 0.165D+00 0.608D+00 :DIRP : |BROYD|= 0.357D-03 |PRATT|= 0.195D-03 ANGLE= 8.4 DEGREES :DIRB : |BROYD|= 0.586D-03 |PRATT|= 0.431D-03 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.165 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230546 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784264 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.441211 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.813 0.000 0.000 15.813 partial forces :FOR003: 3.ATOM 88.429 0.000 0.000 -88.429 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.813 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.429 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.813000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.429000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42242E+00 :EFG001: EFG = 0.18864 *10**21 V / m**2 V20 TOT/SRF= 0.16337 0.02205 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09432 0.00000 0.00000 -0.09432 0.00000 0.00000 0.00000 -0.09432 0.00000 0.00000 -0.09432 0.00000 0.00000 0.00000 0.18864 0.00000 0.00000 0.18864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.18099 *10**21 V / m**2 V20 TOT/SRF= -1.88879 -0.01050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09049 0.00000 0.00000 1.09049 0.00000 0.00000 0.00000 1.09049 0.00000 0.00000 1.09049 0.00000 0.00000 0.00000 -2.18099 0.00000 0.00000 -2.18099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12342 *10**21 V / m**2 V20 TOT/SRF= -0.97291 -0.02387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56171 0.00000 0.00000 0.56171 0.00000 0.00000 0.00000 0.56171 0.00000 0.00000 0.56171 0.00000 0.00000 0.00000 -1.12342 0.00000 0.00000 -1.12342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.744 0.000 0.000 98.744 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.853 0.000 0.000 -132.853 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123816E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123816E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225949E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225949E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881083E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881083E-02 :DEN : DENSITY INTEGRALS = -6085.425237 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52174 -0.54932 v5,v5c,v5x -1.21417 -0.45945 -0.75473 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991167 -5.0990819 -3.5002938 -3.5002938 -3.4941969 :EIG00006: -3.4941969 -3.4924001 -3.4910643 -2.6568847 -2.6568847 :EIG00011: -2.6566657 -2.6566657 -2.6543737 -2.6540805 -1.2935033 :EIG00016: -1.2933190 -1.2928264 -1.2925546 -1.2923093 -1.2923093 :EIG00021: -1.2919643 -1.2919643 -1.2913934 -1.2913370 -0.3412121 :EIG00026: -0.1913536 0.0510331 0.1602902 0.2195322 0.2195322 :EIG00031: 0.2362702 0.3186254 0.3266947 0.3266947 0.3346865 :EIG00036: 0.3933617 0.4071656 0.4071656 0.4354626 0.5387078 :EIG00041: 0.6562446 0.6797359 0.6797359 0.7232339 0.7355553 :EIG00046: 0.8017844 0.8206331 0.8206331 0.9997522 1.0035979 :EIG00051: 1.0964035 1.1740525 1.1740525 1.2265977 1.2309342 :EIG00056: 1.3162800 1.3192111 1.3192111 1.5213106 1.5213106 :EIG00061: 1.5232955 1.5232955 1.5713064 1.6141987 1.6514821 :EIG00066: 1.6514821 1.6727284 1.7211380 1.7273094 1.8539495 :EIG00071: 1.9640961 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181791 0.243907 2.00000000 :BAN00031: 31 0.222210 0.268688 2.00000000 :BAN00032: 32 0.235721 0.334097 2.00000000 :BAN00033: 33 0.265387 0.334097 2.00000000 :BAN00034: 34 0.273392 0.348048 2.00000000 :BAN00035: 35 0.287723 0.376394 2.00000000 :BAN00036: 36 0.298930 0.393366 1.93041945 :BAN00037: 37 0.338529 0.422856 1.89640589 :BAN00038: 38 0.338945 0.429598 1.87020551 :BAN00039: 39 0.369294 0.524262 0.19743398 :BAN00040: 40 0.369859 0.554647 0.10553518 :BAN00041: 41 0.439781 0.662208 0.00000000 :BAN00042: 42 0.439821 0.679765 0.00000000 :BAN00043: 43 0.601508 0.820736 0.00000000 :BAN00044: 44 0.605721 0.839662 0.00000000 :BAN00045: 45 0.631585 0.911746 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88755 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2504 0.0254 2.1570 4.3518 0.0000 1.3165 1.2556 1.2142 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1622 -0.2513 6.0956 -3.4389 0.0148 -0.5083 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2819 0.1787 0.4132 0.2130 6.2356 0.3248 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.177456 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9774 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6274 -0.2167 0.0781 -0.2017 9.9194 -1.2921 0.0002 -2.0324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3750 0.1368 1.0549 0.2171 0.0580 0.3051 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.189023 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878449 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0410 -2.6363 0.0086 -0.2625 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1902 0.3357 0.2218 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.119046 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.313191201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3346660038 = 26.1841249834 sum_i Sigma_oo(i)*n(i)/2= 81.9834644319 *n/2= 82.0610673167 :EORB -0.694768239232 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397359666 Ry :2S 001: 2S -59.323860798 Ry :2PP001: 2P* -51.025873573 Ry :2P 001: 2P -50.108467197 Ry :3S 001: 3S -5.989571964 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.027 0.000 0.000 -83.027 :1S 002: 1S -804.518846430 Ry :2S 002: 2S -99.917663534 Ry :2PP002: 2P* -88.775972027 Ry :2P 002: 2P -86.433439861 Ry :3S 002: 3S -11.515563191 Ry :3PP002: 3P* -7.843095340 Ry :3P 002: 3P -7.528847516 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.484 0.000 0.000 44.484 :1S 003: 1S -91.802691495 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062199 0.000000 14883.183020 14889.245219 :RTO002: 2 27.393059 0.000000 31233.450495 31260.843554 :RTO003: 3 71.054322 0.000000 1081.934858 1152.989179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5249039 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341430 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230905 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784494 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230546 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784264 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001198 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000447 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000331 :DIS : CHARGE DISTANCE ( 0.0001198 for atom 1 spin 1) 0.0000658 :BIG check (qbig,qrms,qtot) 0.399D-04 0.539D-04 0.658D-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 5.42110 DISTAN 0.0000558 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0000301 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 0.6639 Expected 0.6078 Next 0.3532 All 0.6456 :INFO : Bounds 0.255D+00 0.200D+00 0.283D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.201 RED 0.664 PRED 0.608 NEXT 0.353 :INFO : DMIXM and Projections 0.200D+00 0.353D+00 :DIRP : |BROYD|= 0.617D-03 |PRATT|= 0.152D-03 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.998D-03 |PRATT|= 0.334D-03 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342232 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230583 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784378 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.441225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.717 0.000 0.000 15.717 partial forces :FOR003: 3.ATOM 88.369 0.000 0.000 -88.369 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.717 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.369 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.717000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.369000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.19698 *10**21 V / m**2 V20 TOT/SRF= 0.17059 0.02208 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09849 0.00000 0.00000 -0.09849 0.00000 0.00000 0.00000 -0.09849 0.00000 0.00000 -0.09849 0.00000 0.00000 0.00000 0.19698 0.00000 0.00000 0.19698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.18964 *10**21 V / m**2 V20 TOT/SRF= -1.89628 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09482 0.00000 0.00000 1.09482 0.00000 0.00000 0.00000 1.09482 0.00000 0.00000 1.09482 0.00000 0.00000 0.00000 -2.18964 0.00000 0.00000 -2.18964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12357 *10**21 V / m**2 V20 TOT/SRF= -0.97304 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56178 0.00000 0.00000 0.56178 0.00000 0.00000 0.00000 0.56178 0.00000 0.00000 0.56178 0.00000 0.00000 0.00000 -1.12357 0.00000 0.00000 -1.12357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.356 0.000 0.000 98.356 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.735 0.000 0.000 -132.735 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224806E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224806E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881405E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881405E-02 :DEN : DENSITY INTEGRALS = -6085.426173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52175 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52175 -0.54932 v5,v5c,v5x -1.21419 -0.45945 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991054 -5.0990706 -3.5003015 -3.5003015 -3.4942048 :EIG00006: -3.4942048 -3.4924151 -3.4910794 -2.6568741 -2.6568741 :EIG00011: -2.6566551 -2.6566551 -2.6543607 -2.6540674 -1.2934926 :EIG00016: -1.2933082 -1.2928161 -1.2925442 -1.2922926 -1.2922926 :EIG00021: -1.2919476 -1.2919476 -1.2913742 -1.2913178 -0.3412062 :EIG00026: -0.1913491 0.0510412 0.1602958 0.2195283 0.2195283 :EIG00031: 0.2362679 0.3186194 0.3266913 0.3266913 0.3346779 :EIG00036: 0.3933588 0.4071645 0.4071645 0.4354577 0.5387177 :EIG00041: 0.6562499 0.6797336 0.6797336 0.7232317 0.7355571 :EIG00046: 0.8017816 0.8206397 0.8206397 0.9997558 1.0036025 :EIG00051: 1.0964078 1.1740574 1.1740574 1.2265994 1.2309435 :EIG00056: 1.3162820 1.3192126 1.3192126 1.5213141 1.5213141 :EIG00061: 1.5233045 1.5233045 1.5713115 1.6142037 1.6514846 :EIG00066: 1.6514846 1.6727282 1.7211405 1.7273139 1.8539568 :EIG00071: 1.9640985 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181796 0.243908 2.00000000 :BAN00031: 31 0.222208 0.268684 2.00000000 :BAN00032: 32 0.235722 0.334092 2.00000000 :BAN00033: 33 0.265389 0.334092 2.00000000 :BAN00034: 34 0.273390 0.348040 2.00000000 :BAN00035: 35 0.287718 0.376392 2.00000000 :BAN00036: 36 0.298933 0.393363 1.93041694 :BAN00037: 37 0.338525 0.422857 1.89640519 :BAN00038: 38 0.338942 0.429599 1.87020157 :BAN00039: 39 0.369285 0.524263 0.19745341 :BAN00040: 40 0.369850 0.554655 0.10552290 :BAN00041: 41 0.439775 0.662213 0.00000000 :BAN00042: 42 0.439815 0.679763 0.00000000 :BAN00043: 43 0.601506 0.820739 0.00000000 :BAN00044: 44 0.605718 0.839666 0.00000000 :BAN00045: 45 0.631589 0.911752 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88755 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234857 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2505 0.0254 2.1570 4.3518 0.0000 1.3165 1.2556 1.2142 2.4643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1622 -0.2513 6.0956 -3.4389 0.0148 -0.5083 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2819 0.1787 0.4132 0.2130 6.2357 0.3248 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.174440 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6274 -0.2167 0.0781 -0.2017 9.9194 -1.2921 0.0002 -2.0324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3750 0.1368 1.0549 0.2171 0.0580 0.3051 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.187823 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878440 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7826 6.0410 -2.6362 0.0086 -0.2625 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1902 0.3357 0.2218 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.119029 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312842554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3346660038 = 26.1841249834 sum_i Sigma_oo(i)*n(i)/2= 81.9834644319 *n/2= 82.0610673167 :EORB -0.694768239232 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397353840 Ry :2S 001: 2S -59.323869905 Ry :2PP001: 2P* -51.025880840 Ry :2P 001: 2P -50.108474615 Ry :3S 001: 3S -5.989583200 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.746 0.000 0.000 -82.746 :1S 002: 1S -804.518830233 Ry :2S 002: 2S -99.917643808 Ry :2PP002: 2P* -88.775952666 Ry :2P 002: 2P -86.433420448 Ry :3S 002: 3S -11.515547288 Ry :3PP002: 3P* -7.843079668 Ry :3P 002: 3P -7.528831976 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.421 0.000 0.000 44.421 :1S 003: 1S -91.802669956 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062135 0.000000 14883.186120 14889.248255 :RTO002: 2 27.392986 0.000000 31233.449650 31260.842636 :RTO003: 3 71.053845 0.000000 1081.934356 1152.988200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230632 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784398 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342232 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230583 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784378 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000125 :DIS : CHARGE DISTANCE ( 0.0000290 for atom 1 spin 1) 0.0000208 :BIG check (qbig,qrms,qtot) 0.966D-05 0.154D-04 0.208D-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 5.42121 DISTAN 0.0000105 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0000089 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 0.2483 Expected 0.3532 Next 0.4127 All 0.2782 :INFO : Bounds 0.400D+00 0.200D+00 0.242D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.095 RED 0.248 PRED 0.353 NEXT 0.413 :INFO : DMIXM and Projections 0.200D+00 0.413D+00 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.278D-04 ANGLE= 16.4 DEGREES :DIRB : |BROYD|= 0.211D-03 |PRATT|= 0.922D-04 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285588 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342174 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230622 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784410 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.441246 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.610 0.000 0.000 15.610 partial forces :FOR003: 3.ATOM 88.314 0.000 0.000 -88.314 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.610 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.314 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.610000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.314000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.19868 *10**21 V / m**2 V20 TOT/SRF= 0.17206 0.02207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09934 0.00000 0.00000 -0.09934 0.00000 0.00000 0.00000 -0.09934 0.00000 0.00000 -0.09934 0.00000 0.00000 0.00000 0.19868 0.00000 0.00000 0.19868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.19048 *10**21 V / m**2 V20 TOT/SRF= -1.89701 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09524 0.00000 0.00000 1.09524 0.00000 0.00000 0.00000 1.09524 0.00000 0.00000 1.09524 0.00000 0.00000 0.00000 -2.19048 0.00000 0.00000 -2.19048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12358 *10**21 V / m**2 V20 TOT/SRF= -0.97305 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 -1.12358 0.00000 0.00000 -1.12358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.296 0.000 0.000 98.296 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.739 0.000 0.000 -132.739 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122581E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224729E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224729E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881417E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881417E-02 :DEN : DENSITY INTEGRALS = -6085.426251 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52174 -0.54932 v5,v5c,v5x -1.21419 -0.45945 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991065 -5.0990718 -3.5002969 -3.5002969 -3.4942001 :EIG00006: -3.4942001 -3.4924120 -3.4910763 -2.6568755 -2.6568755 :EIG00011: -2.6566565 -2.6566565 -2.6543620 -2.6540688 -1.2934942 :EIG00016: -1.2933099 -1.2928178 -1.2925459 -1.2922939 -1.2922939 :EIG00021: -1.2919489 -1.2919489 -1.2913753 -1.2913189 -0.3412051 :EIG00026: -0.1913478 0.0510423 0.1602986 0.2195306 0.2195306 :EIG00031: 0.2362711 0.3186219 0.3266936 0.3266936 0.3346805 :EIG00036: 0.3933633 0.4071664 0.4071664 0.4354621 0.5387188 :EIG00041: 0.6562506 0.6797354 0.6797354 0.7232329 0.7355592 :EIG00046: 0.8017824 0.8206404 0.8206404 0.9997569 1.0036031 :EIG00051: 1.0964091 1.1740584 1.1740584 1.2266005 1.2309443 :EIG00056: 1.3162829 1.3192133 1.3192133 1.5213149 1.5213149 :EIG00061: 1.5233056 1.5233056 1.5713121 1.6142042 1.6514857 :EIG00066: 1.6514857 1.6727292 1.7211420 1.7273145 1.8539575 :EIG00071: 1.9640999 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181798 0.243910 2.00000000 :BAN00031: 31 0.222210 0.268687 2.00000000 :BAN00032: 32 0.235724 0.334094 2.00000000 :BAN00033: 33 0.265391 0.334094 2.00000000 :BAN00034: 34 0.273393 0.348043 2.00000000 :BAN00035: 35 0.287720 0.376394 2.00000000 :BAN00036: 36 0.298935 0.393368 1.93041673 :BAN00037: 37 0.338528 0.422858 1.89640147 :BAN00038: 38 0.338945 0.429601 1.87019575 :BAN00039: 39 0.369288 0.524265 0.19745997 :BAN00040: 40 0.369853 0.554657 0.10552608 :BAN00041: 41 0.439778 0.662214 0.00000000 :BAN00042: 42 0.439818 0.679765 0.00000000 :BAN00043: 43 0.601508 0.820740 0.00000000 :BAN00044: 44 0.605719 0.839667 0.00000000 :BAN00045: 45 0.631590 0.911754 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88755 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2505 0.0254 2.1570 4.3518 0.0000 1.3165 1.2556 1.2142 2.4643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1622 -0.2513 6.0956 -3.4389 0.0148 -0.5083 0.0044 -0.6601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2819 0.1787 0.4132 0.2130 6.2357 0.3248 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.173920 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124269 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6274 -0.2167 0.0781 -0.2017 9.9194 -1.2921 0.0002 -2.0324 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3750 0.1368 1.0549 0.2171 0.0580 0.3051 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.187761 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878444 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7826 6.0410 -2.6362 0.0086 -0.2624 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1902 0.3357 0.2218 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.119036 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312779667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3346660038 = 26.1841249834 sum_i Sigma_oo(i)*n(i)/2= 81.9834644319 *n/2= 82.0610673167 :EORB -0.694768239232 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397341595 Ry :2S 001: 2S -59.323859863 Ry :2PP001: 2P* -51.025870420 Ry :2P 001: 2P -50.108464229 Ry :3S 001: 3S -5.989578855 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.706 0.000 0.000 -82.706 :1S 002: 1S -804.518839783 Ry :2S 002: 2S -99.917651326 Ry :2PP002: 2P* -88.775960584 Ry :2P 002: 2P -86.433428315 Ry :3S 002: 3S -11.515549074 Ry :3PP002: 3P* -7.843081392 Ry :3P 002: 3P -7.528833601 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.416 0.000 0.000 44.416 :1S 003: 1S -91.802675435 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062139 0.000000 14883.186530 14889.248670 :RTO002: 2 27.392998 0.000000 31233.449739 31260.842737 :RTO003: 3 71.053915 0.000000 1081.934281 1152.988196 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248301 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342081 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230673 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784444 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285588 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342174 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230622 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784410 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000081 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000074 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000052 :DIS : CHARGE DISTANCE ( 0.0000081 for atom 1 spin 1) 0.0000069 :BIG check (qbig,qrms,qtot) 0.272D-05 0.496D-05 0.690D-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 5.42124 DISTAN 0.0000039 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0000029 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.298D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 0.3482 Expected 0.4127 Next 0.5615 All 0.3275 :INFO : Bounds 0.400D+00 0.200D+00 0.178D+00 0.178D+00 :DIRM : MEMORY 8/8 RESCALE 2.976 RED 0.348 PRED 0.413 NEXT 0.562 :INFO : DMIXM and Projections 0.178D+00 0.562D+00 :DIRP : |BROYD|= 0.296D-04 |PRATT|= 0.885D-05 ANGLE= 28.3 DEGREES :DIRB : |BROYD|= 0.722D-04 |PRATT|= 0.268D-04 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.178 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230644 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784424 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.441241 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.590 0.000 0.000 15.590 partial forces :FOR003: 3.ATOM 88.323 0.000 0.000 -88.323 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.590 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.323 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.590000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.323000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.19921 *10**21 V / m**2 V20 TOT/SRF= 0.17252 0.02207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09960 0.00000 0.00000 -0.09960 0.00000 0.00000 0.00000 -0.09960 0.00000 0.00000 -0.09960 0.00000 0.00000 0.00000 0.19921 0.00000 0.00000 0.19921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.19043 *10**21 V / m**2 V20 TOT/SRF= -1.89696 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09521 0.00000 0.00000 1.09521 0.00000 0.00000 0.00000 1.09521 0.00000 0.00000 1.09521 0.00000 0.00000 0.00000 -2.19043 0.00000 0.00000 -2.19043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12359 *10**21 V / m**2 V20 TOT/SRF= -0.97306 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56180 0.00000 0.00000 0.56180 0.00000 0.00000 0.00000 0.56180 0.00000 0.00000 0.56180 0.00000 0.00000 0.00000 -1.12359 0.00000 0.00000 -1.12359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.302 0.000 0.000 98.302 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.754 0.000 0.000 -132.754 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224756E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224756E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881396E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881396E-02 :DEN : DENSITY INTEGRALS = -6085.426245 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52174 -0.54932 v5,v5c,v5x -1.21419 -0.45945 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991070 -5.0990723 -3.5002960 -3.5002960 -3.4941992 :EIG00006: -3.4941992 -3.4924117 -3.4910760 -2.6568761 -2.6568761 :EIG00011: -2.6566570 -2.6566570 -2.6543627 -2.6540694 -1.2934942 :EIG00016: -1.2933098 -1.2928177 -1.2925459 -1.2922940 -1.2922940 :EIG00021: -1.2919490 -1.2919490 -1.2913754 -1.2913190 -0.3412046 :EIG00026: -0.1913472 0.0510422 0.1602992 0.2195312 0.2195312 :EIG00031: 0.2362717 0.3186222 0.3266942 0.3266942 0.3346811 :EIG00036: 0.3933642 0.4071669 0.4071669 0.4354630 0.5387188 :EIG00041: 0.6562509 0.6797362 0.6797362 0.7232333 0.7355598 :EIG00046: 0.8017831 0.8206403 0.8206403 0.9997572 1.0036030 :EIG00051: 1.0964094 1.1740588 1.1740588 1.2266010 1.2309443 :EIG00056: 1.3162837 1.3192137 1.3192137 1.5213153 1.5213153 :EIG00061: 1.5233056 1.5233056 1.5713121 1.6142044 1.6514859 :EIG00066: 1.6514859 1.6727296 1.7211422 1.7273149 1.8539572 :EIG00071: 1.9641003 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181798 0.243911 2.00000000 :BAN00031: 31 0.222210 0.268687 2.00000000 :BAN00032: 32 0.235724 0.334095 2.00000000 :BAN00033: 33 0.265391 0.334095 2.00000000 :BAN00034: 34 0.273394 0.348044 2.00000000 :BAN00035: 35 0.287721 0.376394 2.00000000 :BAN00036: 36 0.298935 0.393368 1.93041665 :BAN00037: 37 0.338528 0.422859 1.89640065 :BAN00038: 38 0.338946 0.429601 1.87019434 :BAN00039: 39 0.369289 0.524265 0.19746147 :BAN00040: 40 0.369854 0.554657 0.10552689 :BAN00041: 41 0.439778 0.662214 0.00000000 :BAN00042: 42 0.439818 0.679765 0.00000000 :BAN00043: 43 0.601508 0.820740 0.00000000 :BAN00044: 44 0.605720 0.839667 0.00000000 :BAN00045: 45 0.631591 0.911754 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88755 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236400 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2523 0.0254 2.1569 4.3517 0.0000 1.3163 1.2552 1.2143 2.4665 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1595 -0.2522 6.0942 -3.4397 0.0152 -0.5008 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2845 0.1775 0.4144 0.2128 6.2371 0.3247 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.145693 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2162 0.0754 -0.2023 9.9193 -1.2921 0.0002 -2.0335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3654 0.1372 1.0576 0.2170 0.0579 0.3046 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.185601 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878052 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7874 6.0415 -2.6361 0.0087 -0.2617 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2410 0.1894 0.3351 0.2222 0.0986 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115919 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312486424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3337769678 = 26.1847873908 sum_i Sigma_oo(i)*n(i)/2= 81.987805513 *n/2= 82.0299763198 :EORB -0.69032863249 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397340345 Ry :2S 001: 2S -59.323858171 Ry :2PP001: 2P* -51.025868756 Ry :2P 001: 2P -50.108462562 Ry :3S 001: 3S -5.989578072 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.709 0.000 0.000 -82.709 :1S 002: 1S -804.518842138 Ry :2S 002: 2S -99.917653305 Ry :2PP002: 2P* -88.775962658 Ry :2P 002: 2P -86.433430377 Ry :3S 002: 3S -11.515549237 Ry :3PP002: 3P* -7.843081531 Ry :3P 002: 3P -7.528833706 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.417 0.000 0.000 44.417 :1S 003: 1S -91.802677713 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060193 0.000000 14883.186649 14889.246842 :RTO002: 2 27.393238 0.000000 31233.449776 31260.843014 :RTO003: 3 71.053045 0.000000 1081.934263 1152.987308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357698 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780520 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230644 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784424 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016973 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001767 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003579 :DIS : CHARGE DISTANCE ( 0.0016973 for atom 1 spin 1) 0.0007439 :BIG check (qbig,qrms,qtot) 0.566D-03 0.712D-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 5.42125 DISTAN 0.0000718 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003629 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.301D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 90.0330 Expected 0.5615 Next 0.0119 All 118.9269 :INFO : Bounds 0.890D-01 0.200D+00 0.840D+01 0.890D-01 :DIRM : MEMORY 8/8 RESCALE 3.012 RED 90.033 PRED 0.562 NEXT 0.012 :INFO : DMIXM and Projections 0.890D-01 0.119D-01 :DIRP : |BROYD|= 0.580D-04 |PRATT|= 0.821D-04 ANGLE= 89.8 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.160D-02 ANGLE= 98.5 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285588 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230613 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436521 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.593 0.000 0.000 15.593 partial forces :FOR003: 3.ATOM 88.337 0.000 0.000 -88.337 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.593 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.337 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.593000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.337000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.19823 *10**21 V / m**2 V20 TOT/SRF= 0.17167 0.02207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09911 0.00000 0.00000 -0.09911 0.00000 0.00000 0.00000 -0.09911 0.00000 0.00000 -0.09911 0.00000 0.00000 0.00000 0.19823 0.00000 0.00000 0.19823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.19015 *10**21 V / m**2 V20 TOT/SRF= -1.89673 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09508 0.00000 0.00000 1.09508 0.00000 0.00000 0.00000 1.09508 0.00000 0.00000 1.09508 0.00000 0.00000 0.00000 -2.19015 0.00000 0.00000 -2.19015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12358 *10**21 V / m**2 V20 TOT/SRF= -0.97305 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 -1.12358 0.00000 0.00000 -1.12358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.328 0.000 0.000 98.328 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.744 0.000 0.000 -132.744 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224766E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224766E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881408E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881408E-02 :DEN : DENSITY INTEGRALS = -6085.426257 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52174 -0.54932 v5,v5c,v5x -1.21419 -0.45945 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991065 -5.0990718 -3.5002973 -3.5002973 -3.4942006 :EIG00006: -3.4942006 -3.4924122 -3.4910764 -2.6568755 -2.6568755 :EIG00011: -2.6566564 -2.6566564 -2.6543620 -2.6540688 -1.2934938 :EIG00016: -1.2933095 -1.2928174 -1.2925455 -1.2922936 -1.2922936 :EIG00021: -1.2919487 -1.2919487 -1.2913751 -1.2913187 -0.3412053 :EIG00026: -0.1913481 0.0510420 0.1602984 0.2195305 0.2195305 :EIG00031: 0.2362710 0.3186216 0.3266935 0.3266935 0.3346804 :EIG00036: 0.3933629 0.4071662 0.4071662 0.4354617 0.5387182 :EIG00041: 0.6562504 0.6797352 0.6797352 0.7232327 0.7355590 :EIG00046: 0.8017823 0.8206401 0.8206401 0.9997567 1.0036029 :EIG00051: 1.0964088 1.1740582 1.1740582 1.2266001 1.2309439 :EIG00056: 1.3162828 1.3192132 1.3192132 1.5213148 1.5213148 :EIG00061: 1.5233051 1.5233051 1.5713119 1.6142043 1.6514854 :EIG00066: 1.6514854 1.6727290 1.7211417 1.7273145 1.8539571 :EIG00071: 1.9640996 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181797 0.243910 2.00000000 :BAN00031: 31 0.222210 0.268686 2.00000000 :BAN00032: 32 0.235724 0.334094 2.00000000 :BAN00033: 33 0.265391 0.334094 2.00000000 :BAN00034: 34 0.273393 0.348043 2.00000000 :BAN00035: 35 0.287720 0.376394 2.00000000 :BAN00036: 36 0.298935 0.393367 1.93041675 :BAN00037: 37 0.338528 0.422858 1.89640167 :BAN00038: 38 0.338945 0.429601 1.87019614 :BAN00039: 39 0.369288 0.524265 0.19745933 :BAN00040: 40 0.369853 0.554656 0.10552611 :BAN00041: 41 0.439777 0.662214 0.00000000 :BAN00042: 42 0.439818 0.679764 0.00000000 :BAN00043: 43 0.601508 0.820740 0.00000000 :BAN00044: 44 0.605719 0.839666 0.00000000 :BAN00045: 45 0.631590 0.911753 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88755 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2523 0.0254 2.1569 4.3517 0.0000 1.3163 1.2552 1.2143 2.4665 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1595 -0.2522 6.0942 -3.4397 0.0152 -0.5008 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2845 0.1775 0.4144 0.2128 6.2371 0.3247 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.146007 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2162 0.0754 -0.2023 9.9193 -1.2921 0.0002 -2.0335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3654 0.1372 1.0576 0.2170 0.0579 0.3046 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.185586 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878051 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7874 6.0415 -2.6361 0.0087 -0.2617 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2410 0.1894 0.3351 0.2222 0.0986 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115919 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312502380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3337769678 = 26.1847873908 sum_i Sigma_oo(i)*n(i)/2= 81.987805513 *n/2= 82.0299763198 :EORB -0.69032863249 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397344028 Ry :2S 001: 2S -59.323861560 Ry :2PP001: 2P* -51.025872233 Ry :2P 001: 2P -50.108466031 Ry :3S 001: 3S -5.989579209 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.726 0.000 0.000 -82.726 :1S 002: 1S -804.518837416 Ry :2S 002: 2S -99.917649529 Ry :2PP002: 2P* -88.775958680 Ry :2P 002: 2P -86.433426425 Ry :3S 002: 3S -11.515548678 Ry :3PP002: 3P* -7.843081010 Ry :3P 002: 3P -7.528833242 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.418 0.000 0.000 44.418 :1S 003: 1S -91.802674481 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060189 0.000000 14883.186403 14889.246592 :RTO002: 2 27.393246 0.000000 31233.449725 31260.842971 :RTO003: 3 71.053013 0.000000 1081.934303 1152.987316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357712 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228854 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285588 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230613 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001755 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003570 :DIS : CHARGE DISTANCE ( 0.0017019 for atom 1 spin 1) 0.0007448 :BIG check (qbig,qrms,qtot) 0.567D-03 0.714D-03 0.745D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42123 DISTAN 0.0000720 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003641 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 1.0033 Expected 0.0119 Next 0.0051 All 1.0033 :INFO : Bounds 0.888D-01 0.200D+00 0.197D+02 0.888D-01 :DIRM : MEMORY 8/8 RESCALE 3.194 RED 1.003 PRED 0.012 NEXT 0.005 :INFO : DMIXM and Projections 0.888D-01 0.508D-02 :DIRP : |BROYD|= 0.550D-04 |PRATT|= 0.871D-04 ANGLE= 85.8 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.160D-02 ANGLE= 80.7 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230648 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436521 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.602 0.000 0.000 15.602 partial forces :FOR003: 3.ATOM 88.326 0.000 0.000 -88.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.602 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.602000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.326000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.19905 *10**21 V / m**2 V20 TOT/SRF= 0.17238 0.02207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09953 0.00000 0.00000 -0.09953 0.00000 0.00000 0.00000 -0.09953 0.00000 0.00000 -0.09953 0.00000 0.00000 0.00000 0.19905 0.00000 0.00000 0.19905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.19009 *10**21 V / m**2 V20 TOT/SRF= -1.89667 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09504 0.00000 0.00000 1.09504 0.00000 0.00000 0.00000 1.09504 0.00000 0.00000 1.09504 0.00000 0.00000 0.00000 -2.19009 0.00000 0.00000 -2.19009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12359 *10**21 V / m**2 V20 TOT/SRF= -0.97306 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 -1.12359 0.00000 0.00000 -1.12359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.313 0.000 0.000 98.313 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.763 0.000 0.000 -132.763 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224803E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224803E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881376E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881376E-02 :DEN : DENSITY INTEGRALS = -6085.426168 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52174 -0.54932 v5,v5c,v5x -1.21419 -0.45945 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991074 -5.0990727 -3.5002964 -3.5002964 -3.4941996 :EIG00006: -3.4941996 -3.4924118 -3.4910761 -2.6568765 -2.6568765 :EIG00011: -2.6566575 -2.6566575 -2.6543632 -2.6540700 -1.2934944 :EIG00016: -1.2933100 -1.2928180 -1.2925461 -1.2922945 -1.2922945 :EIG00021: -1.2919495 -1.2919495 -1.2913760 -1.2913196 -0.3412047 :EIG00026: -0.1913471 0.0510418 0.1602987 0.2195311 0.2195311 :EIG00031: 0.2362712 0.3186221 0.3266941 0.3266941 0.3346811 :EIG00036: 0.3933637 0.4071668 0.4071668 0.4354625 0.5387184 :EIG00041: 0.6562508 0.6797363 0.6797363 0.7232334 0.7355595 :EIG00046: 0.8017835 0.8206400 0.8206400 0.9997571 1.0036027 :EIG00051: 1.0964092 1.1740588 1.1740588 1.2266011 1.2309440 :EIG00056: 1.3162839 1.3192137 1.3192137 1.5213153 1.5213153 :EIG00061: 1.5233053 1.5233053 1.5713119 1.6142042 1.6514858 :EIG00066: 1.6514858 1.6727297 1.7211420 1.7273149 1.8539569 :EIG00071: 1.9641004 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181798 0.243911 2.00000000 :BAN00031: 31 0.222210 0.268687 2.00000000 :BAN00032: 32 0.235724 0.334095 2.00000000 :BAN00033: 33 0.265391 0.334095 2.00000000 :BAN00034: 34 0.273393 0.348044 2.00000000 :BAN00035: 35 0.287720 0.376394 2.00000000 :BAN00036: 36 0.298935 0.393368 1.93041670 :BAN00037: 37 0.338528 0.422859 1.89640131 :BAN00038: 38 0.338945 0.429601 1.87019541 :BAN00039: 39 0.369288 0.524265 0.19745986 :BAN00040: 40 0.369854 0.554656 0.10552672 :BAN00041: 41 0.439778 0.662214 0.00000000 :BAN00042: 42 0.439818 0.679766 0.00000000 :BAN00043: 43 0.601508 0.820740 0.00000000 :BAN00044: 44 0.605720 0.839667 0.00000000 :BAN00045: 45 0.631590 0.911754 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88755 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236402 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2523 0.0254 2.1569 4.3517 0.0000 1.3163 1.2552 1.2143 2.4665 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1595 -0.2522 6.0942 -3.4397 0.0152 -0.5008 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2845 0.1775 0.4144 0.2128 6.2371 0.3247 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.145814 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124086 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2162 0.0754 -0.2023 9.9193 -1.2921 0.0002 -2.0335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3654 0.1372 1.0576 0.2170 0.0579 0.3046 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.185664 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878051 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7874 6.0415 -2.6361 0.0087 -0.2617 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2410 0.1894 0.3351 0.2222 0.0986 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115918 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312511202 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3337769678 = 26.1847873908 sum_i Sigma_oo(i)*n(i)/2= 81.987805513 *n/2= 82.0299763198 :EORB -0.69032863249 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397342299 Ry :2S 001: 2S -59.323859085 Ry :2PP001: 2P* -51.025869802 Ry :2P 001: 2P -50.108463596 Ry :3S 001: 3S -5.989578372 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.718 0.000 0.000 -82.718 :1S 002: 1S -804.518842719 Ry :2S 002: 2S -99.917654053 Ry :2PP002: 2P* -88.775963392 Ry :2P 002: 2P -86.433431113 Ry :3S 002: 3S -11.515549695 Ry :3PP002: 3P* -7.843081977 Ry :3P 002: 3P -7.528834144 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.419 0.000 0.000 44.419 :1S 003: 1S -91.802679275 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060195 0.000000 14883.186616 14889.246812 :RTO002: 2 27.393236 0.000000 31233.449797 31260.843033 :RTO003: 3 71.053064 0.000000 1081.934272 1152.987337 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230648 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001778 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003588 :DIS : CHARGE DISTANCE ( 0.0016975 for atom 1 spin 1) 0.0007447 :BIG check (qbig,qrms,qtot) 0.566D-03 0.712D-03 0.745D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42126 DISTAN 0.0000717 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003631 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 0.9962 Expected 0.0051 Next 0.0066 All 0.9973 :INFO : Bounds 0.890D-01 0.200D+00 0.152D+02 0.890D-01 :DIRM : MEMORY 8/8 RESCALE 3.288 RED 0.996 PRED 0.005 NEXT 0.007 :INFO : DMIXM and Projections 0.890D-01 0.658D-02 :DIRP : |BROYD|= 0.799D-05 |PRATT|= 0.894D-04 ANGLE= 82.1 DEGREES :DIRB : |BROYD|= 0.383D-04 |PRATT|= 0.160D-02 ANGLE= 89.9 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230646 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784423 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436521 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.595 0.000 0.000 15.595 partial forces :FOR003: 3.ATOM 88.344 0.000 0.000 -88.344 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.595 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.344 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.595000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.344000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.19906 *10**21 V / m**2 V20 TOT/SRF= 0.17240 0.02207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09953 0.00000 0.00000 -0.09953 0.00000 0.00000 0.00000 -0.09953 0.00000 0.00000 -0.09953 0.00000 0.00000 0.00000 0.19906 0.00000 0.00000 0.19906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.19025 *10**21 V / m**2 V20 TOT/SRF= -1.89682 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09513 0.00000 0.00000 1.09513 0.00000 0.00000 0.00000 1.09513 0.00000 0.00000 1.09513 0.00000 0.00000 0.00000 -2.19025 0.00000 0.00000 -2.19025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12359 *10**21 V / m**2 V20 TOT/SRF= -0.97306 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 -1.12359 0.00000 0.00000 -1.12359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.298 0.000 0.000 98.298 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.754 0.000 0.000 -132.754 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122570E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122570E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224783E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224783E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881388E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881388E-02 :DEN : DENSITY INTEGRALS = -6085.426117 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52174 -0.54932 v5,v5c,v5x -1.21419 -0.45945 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991073 -5.0990726 -3.5002970 -3.5002970 -3.4942002 :EIG00006: -3.4942002 -3.4924127 -3.4910769 -2.6568764 -2.6568764 :EIG00011: -2.6566574 -2.6566574 -2.6543631 -2.6540698 -1.2934949 :EIG00016: -1.2933105 -1.2928184 -1.2925466 -1.2922948 -1.2922948 :EIG00021: -1.2919499 -1.2919499 -1.2913763 -1.2913199 -0.3412049 :EIG00026: -0.1913473 0.0510419 0.1602983 0.2195305 0.2195305 :EIG00031: 0.2362707 0.3186215 0.3266936 0.3266936 0.3346803 :EIG00036: 0.3933632 0.4071664 0.4071664 0.4354620 0.5387187 :EIG00041: 0.6562507 0.6797360 0.6797360 0.7232332 0.7355593 :EIG00046: 0.8017831 0.8206401 0.8206401 0.9997570 1.0036028 :EIG00051: 1.0964091 1.1740586 1.1740586 1.2266011 1.2309442 :EIG00056: 1.3162837 1.3192136 1.3192136 1.5213152 1.5213152 :EIG00061: 1.5233055 1.5233055 1.5713120 1.6142040 1.6514858 :EIG00066: 1.6514858 1.6727295 1.7211419 1.7273147 1.8539571 :EIG00071: 1.9641002 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181798 0.243910 2.00000000 :BAN00031: 31 0.222210 0.268686 2.00000000 :BAN00032: 32 0.235724 0.334094 2.00000000 :BAN00033: 33 0.265391 0.334094 2.00000000 :BAN00034: 34 0.273393 0.348043 2.00000000 :BAN00035: 35 0.287720 0.376394 2.00000000 :BAN00036: 36 0.298935 0.393367 1.93041675 :BAN00037: 37 0.338527 0.422859 1.89640169 :BAN00038: 38 0.338945 0.429601 1.87019583 :BAN00039: 39 0.369288 0.524265 0.19745970 :BAN00040: 40 0.369853 0.554656 0.10552602 :BAN00041: 41 0.439777 0.662214 0.00000000 :BAN00042: 42 0.439818 0.679765 0.00000000 :BAN00043: 43 0.601508 0.820740 0.00000000 :BAN00044: 44 0.605720 0.839667 0.00000000 :BAN00045: 45 0.631590 0.911754 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88755 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236406 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2523 0.0254 2.1569 4.3517 0.0000 1.3163 1.2552 1.2143 2.4665 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1595 -0.2522 6.0942 -3.4397 0.0152 -0.5008 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2845 0.1775 0.4144 0.2128 6.2371 0.3247 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.145724 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124085 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2162 0.0754 -0.2023 9.9193 -1.2921 0.0002 -2.0335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3654 0.1372 1.0576 0.2170 0.0579 0.3046 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.185634 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878050 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7874 6.0415 -2.6361 0.0087 -0.2617 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2410 0.1894 0.3351 0.2222 0.0986 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115916 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312535756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3337769678 = 26.1847873908 sum_i Sigma_oo(i)*n(i)/2= 81.987805513 *n/2= 82.0299763198 :EORB -0.69032863249 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397341446 Ry :2S 001: 2S -59.323859155 Ry :2PP001: 2P* -51.025869754 Ry :2P 001: 2P -50.108463559 Ry :3S 001: 3S -5.989579051 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.708 0.000 0.000 -82.708 :1S 002: 1S -804.518844135 Ry :2S 002: 2S -99.917655098 Ry :2PP002: 2P* -88.775964499 Ry :2P 002: 2P -86.433432212 Ry :3S 002: 3S -11.515550128 Ry :3PP002: 3P* -7.843082406 Ry :3P 002: 3P -7.528834564 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.417 0.000 0.000 44.417 :1S 003: 1S -91.802678979 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060197 0.000000 14883.186584 14889.246782 :RTO002: 2 27.393234 0.000000 31233.449815 31260.843049 :RTO003: 3 71.053057 0.000000 1081.934275 1152.987332 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357767 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228833 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780504 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230646 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784423 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017020 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001787 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003595 :DIS : CHARGE DISTANCE ( 0.0017020 for atom 1 spin 1) 0.0007467 :BIG check (qbig,qrms,qtot) 0.567D-03 0.714D-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 5.42125 DISTAN 0.0000717 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003639 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 1.0011 Expected 0.0066 Next 0.0059 All 1.0022 :INFO : Bounds 0.888D-01 0.200D+00 0.170D+02 0.888D-01 :DIRM : MEMORY 8/8 RESCALE 3.492 RED 1.001 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.888D-01 0.587D-02 :DIRP : |BROYD|= 0.184D-04 |PRATT|= 0.947D-04 ANGLE= 77.7 DEGREES :DIRB : |BROYD|= 0.558D-04 |PRATT|= 0.160D-02 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230656 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784426 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436523 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.590 0.000 0.000 15.590 partial forces :FOR003: 3.ATOM 88.337 0.000 0.000 -88.337 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.590 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.337 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.590000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.337000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.19906 *10**21 V / m**2 V20 TOT/SRF= 0.17240 0.02207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09953 0.00000 0.00000 -0.09953 0.00000 0.00000 0.00000 -0.09953 0.00000 0.00000 -0.09953 0.00000 0.00000 0.00000 0.19906 0.00000 0.00000 0.19906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.19005 *10**21 V / m**2 V20 TOT/SRF= -1.89664 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09502 0.00000 0.00000 1.09502 0.00000 0.00000 0.00000 1.09502 0.00000 0.00000 1.09502 0.00000 0.00000 0.00000 -2.19005 0.00000 0.00000 -2.19005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12358 *10**21 V / m**2 V20 TOT/SRF= -0.97305 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 -1.12358 0.00000 0.00000 -1.12358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.330 0.000 0.000 98.330 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.770 0.000 0.000 -132.770 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122582E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122582E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224811E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224811E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881367E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881367E-02 :DEN : DENSITY INTEGRALS = -6085.426432 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52174 -0.54932 v5,v5c,v5x -1.21419 -0.45945 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991076 -5.0990728 -3.5002927 -3.5002927 -3.4941959 :EIG00006: -3.4941959 -3.4924079 -3.4910722 -2.6568766 -2.6568766 :EIG00011: -2.6566575 -2.6566575 -2.6543634 -2.6540701 -1.2934935 :EIG00016: -1.2933091 -1.2928171 -1.2925452 -1.2922937 -1.2922937 :EIG00021: -1.2919487 -1.2919487 -1.2913752 -1.2913188 -0.3412043 :EIG00026: -0.1913468 0.0510421 0.1603005 0.2195333 0.2195333 :EIG00031: 0.2362740 0.3186245 0.3266962 0.3266962 0.3346839 :EIG00036: 0.3933670 0.4071683 0.4071683 0.4354659 0.5387182 :EIG00041: 0.6562510 0.6797374 0.6797374 0.7232341 0.7355608 :EIG00046: 0.8017838 0.8206399 0.8206399 0.9997575 1.0036028 :EIG00051: 1.0964097 1.1740592 1.1740592 1.2266010 1.2309438 :EIG00056: 1.3162840 1.3192140 1.3192140 1.5213154 1.5213154 :EIG00061: 1.5233052 1.5233052 1.5713120 1.6142048 1.6514862 :EIG00066: 1.6514862 1.6727300 1.7211428 1.7273153 1.8539568 :EIG00071: 1.9641008 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181799 0.243912 2.00000000 :BAN00031: 31 0.222212 0.268689 2.00000000 :BAN00032: 32 0.235726 0.334097 2.00000000 :BAN00033: 33 0.265393 0.334097 2.00000000 :BAN00034: 34 0.273395 0.348047 2.00000000 :BAN00035: 35 0.287723 0.376396 2.00000000 :BAN00036: 36 0.298936 0.393371 1.93041673 :BAN00037: 37 0.338531 0.422860 1.89639878 :BAN00038: 38 0.338948 0.429602 1.87019193 :BAN00039: 39 0.369292 0.524266 0.19746261 :BAN00040: 40 0.369857 0.554657 0.10552996 :BAN00041: 41 0.439781 0.662214 0.00000000 :BAN00042: 42 0.439821 0.679767 0.00000000 :BAN00043: 43 0.601509 0.820740 0.00000000 :BAN00044: 44 0.605721 0.839667 0.00000000 :BAN00045: 45 0.631591 0.911754 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88755 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2523 0.0254 2.1569 4.3517 0.0000 1.3163 1.2552 1.2143 2.4664 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1595 -0.2522 6.0942 -3.4397 0.0152 -0.5008 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2845 0.1775 0.4144 0.2128 6.2371 0.3247 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.145929 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124092 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2162 0.0754 -0.2023 9.9193 -1.2921 0.0002 -2.0335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3654 0.1372 1.0576 0.2170 0.0579 0.3046 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.185674 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878057 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7874 6.0415 -2.6361 0.0087 -0.2617 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2410 0.1894 0.3351 0.2222 0.0986 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115926 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312403173 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3337769678 = 26.1847873908 sum_i Sigma_oo(i)*n(i)/2= 81.987805513 *n/2= 82.0299763198 :EORB -0.69032863249 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397337888 Ry :2S 001: 2S -59.323854068 Ry :2PP001: 2P* -51.025864835 Ry :2P 001: 2P -50.108458625 Ry :3S 001: 3S -5.989574491 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.727 0.000 0.000 -82.727 :1S 002: 1S -804.518840900 Ry :2S 002: 2S -99.917652569 Ry :2PP002: 2P* -88.775961853 Ry :2P 002: 2P -86.433429581 Ry :3S 002: 3S -11.515548808 Ry :3PP002: 3P* -7.843081098 Ry :3P 002: 3P -7.528833275 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.420 0.000 0.000 44.420 :1S 003: 1S -91.802678536 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060195 0.000000 14883.186618 14889.246813 :RTO002: 2 27.393248 0.000000 31233.449789 31260.843036 :RTO003: 3 71.053074 0.000000 1081.934266 1152.987340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228811 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357480 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228897 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342154 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230656 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784426 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016724 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001730 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003538 :DIS : CHARGE DISTANCE ( 0.0016724 for atom 1 spin 1) 0.0007331 :BIG check (qbig,qrms,qtot) 0.557D-03 0.701D-03 0.733D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42126 DISTAN 0.0000711 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003576 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.9870 Expected 0.0059 Next 0.0050 All 0.9827 :INFO : Bounds 0.904D-01 0.200D+00 0.200D+02 0.904D-01 :DIRM : MEMORY 8/8 RESCALE 3.839 RED 0.987 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.904D-01 0.501D-02 :DIRP : |BROYD|= 0.137D-04 |PRATT|= 0.105D-03 ANGLE= 136.7 DEGREES :DIRB : |BROYD|= 0.646D-04 |PRATT|= 0.160D-02 ANGLE= 134.4 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342136 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230647 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784430 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436516 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.603 0.000 0.000 15.603 partial forces :FOR003: 3.ATOM 88.350 0.000 0.000 -88.350 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.603 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.350 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.603000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.350000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.19933 *10**21 V / m**2 V20 TOT/SRF= 0.17263 0.02207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09967 0.00000 0.00000 -0.09967 0.00000 0.00000 0.00000 -0.09967 0.00000 0.00000 -0.09967 0.00000 0.00000 0.00000 0.19933 0.00000 0.00000 0.19933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.19019 *10**21 V / m**2 V20 TOT/SRF= -1.89676 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09510 0.00000 0.00000 1.09510 0.00000 0.00000 0.00000 1.09510 0.00000 0.00000 1.09510 0.00000 0.00000 0.00000 -2.19019 0.00000 0.00000 -2.19019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12360 *10**21 V / m**2 V20 TOT/SRF= -0.97307 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56180 0.00000 0.00000 0.56180 0.00000 0.00000 0.00000 0.56180 0.00000 0.00000 0.56180 0.00000 0.00000 0.00000 -1.12360 0.00000 0.00000 -1.12360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.319 0.000 0.000 98.319 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.763 0.000 0.000 -132.763 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224785E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224785E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881382E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881382E-02 :DEN : DENSITY INTEGRALS = -6085.426190 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52174 -0.54932 v5,v5c,v5x -1.21419 -0.45945 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991071 -5.0990723 -3.5002966 -3.5002966 -3.4941998 :EIG00006: -3.4941998 -3.4924128 -3.4910770 -2.6568762 -2.6568762 :EIG00011: -2.6566571 -2.6566571 -2.6543628 -2.6540696 -1.2934940 :EIG00016: -1.2933096 -1.2928176 -1.2925457 -1.2922940 -1.2922940 :EIG00021: -1.2919491 -1.2919491 -1.2913755 -1.2913191 -0.3412045 :EIG00026: -0.1913470 0.0510419 0.1602990 0.2195308 0.2195308 :EIG00031: 0.2362713 0.3186216 0.3266939 0.3266939 0.3346806 :EIG00036: 0.3933638 0.4071667 0.4071667 0.4354624 0.5387184 :EIG00041: 0.6562509 0.6797361 0.6797361 0.7232332 0.7355597 :EIG00046: 0.8017834 0.8206400 0.8206400 0.9997571 1.0036028 :EIG00051: 1.0964092 1.1740590 1.1740590 1.2266010 1.2309440 :EIG00056: 1.3162839 1.3192138 1.3192138 1.5213154 1.5213154 :EIG00061: 1.5233053 1.5233053 1.5713120 1.6142045 1.6514858 :EIG00066: 1.6514858 1.6727296 1.7211420 1.7273151 1.8539570 :EIG00071: 1.9641003 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181798 0.243910 2.00000000 :BAN00031: 31 0.222210 0.268687 2.00000000 :BAN00032: 32 0.235724 0.334095 2.00000000 :BAN00033: 33 0.265391 0.334095 2.00000000 :BAN00034: 34 0.273393 0.348043 2.00000000 :BAN00035: 35 0.287720 0.376394 2.00000000 :BAN00036: 36 0.298935 0.393368 1.93041653 :BAN00037: 37 0.338528 0.422859 1.89640070 :BAN00038: 38 0.338945 0.429601 1.87019424 :BAN00039: 39 0.369288 0.524265 0.19746192 :BAN00040: 40 0.369853 0.554656 0.10552661 :BAN00041: 41 0.439778 0.662214 0.00000000 :BAN00042: 42 0.439818 0.679765 0.00000000 :BAN00043: 43 0.601508 0.820740 0.00000000 :BAN00044: 44 0.605719 0.839667 0.00000000 :BAN00045: 45 0.631590 0.911754 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88755 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236404 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2523 0.0254 2.1569 4.3517 0.0000 1.3163 1.2552 1.2143 2.4665 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1595 -0.2522 6.0942 -3.4397 0.0152 -0.5008 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2845 0.1775 0.4144 0.2128 6.2371 0.3247 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.145557 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124086 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2162 0.0754 -0.2023 9.9193 -1.2921 0.0002 -2.0335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3654 0.1372 1.0576 0.2170 0.0579 0.3046 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.185640 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878051 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7874 6.0415 -2.6361 0.0087 -0.2617 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2410 0.1894 0.3351 0.2222 0.0986 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115917 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312503521 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3337769678 = 26.1847873908 sum_i Sigma_oo(i)*n(i)/2= 81.987805513 *n/2= 82.0299763198 :EORB -0.69032863249 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397342496 Ry :2S 001: 2S -59.323859720 Ry :2PP001: 2P* -51.025870387 Ry :2P 001: 2P -50.108464185 Ry :3S 001: 3S -5.989578866 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.720 0.000 0.000 -82.720 :1S 002: 1S -804.518842001 Ry :2S 002: 2S -99.917653325 Ry :2PP002: 2P* -88.775962660 Ry :2P 002: 2P -86.433430381 Ry :3S 002: 3S -11.515549225 Ry :3PP002: 3P* -7.843081515 Ry :3P 002: 3P -7.528833687 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.419 0.000 0.000 44.419 :1S 003: 1S -91.802678182 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060192 0.000000 14883.186658 14889.246851 :RTO002: 2 27.393232 0.000000 31233.449777 31260.843010 :RTO003: 3 71.053048 0.000000 1081.934265 1152.987312 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357745 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228833 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342136 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230647 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784430 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001783 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003591 :DIS : CHARGE DISTANCE ( 0.0017026 for atom 1 spin 1) 0.0007466 :BIG check (qbig,qrms,qtot) 0.568D-03 0.714D-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 5.42126 DISTAN 0.0000720 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003643 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 1.0161 Expected 0.0050 Next 0.0049 All 1.0185 :INFO : Bounds 0.887D-01 0.200D+00 0.204D+02 0.887D-01 :DIRM : MEMORY 8/8 RESCALE 4.326 RED 1.016 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.887D-01 0.490D-02 :DIRP : |BROYD|= 0.171D-04 |PRATT|= 0.118D-03 ANGLE= 79.9 DEGREES :DIRB : |BROYD|= 0.402D-04 |PRATT|= 0.160D-02 ANGLE= 64.1 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285560 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230645 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436522 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.599 0.000 0.000 15.599 partial forces :FOR003: 3.ATOM 88.344 0.000 0.000 -88.344 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.599 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.344 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.599000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.344000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.19914 *10**21 V / m**2 V20 TOT/SRF= 0.17246 0.02207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09957 0.00000 0.00000 -0.09957 0.00000 0.00000 0.00000 -0.09957 0.00000 0.00000 -0.09957 0.00000 0.00000 0.00000 0.19914 0.00000 0.00000 0.19914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.19034 *10**21 V / m**2 V20 TOT/SRF= -1.89689 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09517 0.00000 0.00000 1.09517 0.00000 0.00000 0.00000 1.09517 0.00000 0.00000 1.09517 0.00000 0.00000 0.00000 -2.19034 0.00000 0.00000 -2.19034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12359 *10**21 V / m**2 V20 TOT/SRF= -0.97306 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 -1.12359 0.00000 0.00000 -1.12359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.306 0.000 0.000 98.306 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.761 0.000 0.000 -132.761 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122548E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122548E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224767E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224767E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881387E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881387E-02 :DEN : DENSITY INTEGRALS = -6085.426275 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52174 -0.54932 v5,v5c,v5x -1.21419 -0.45945 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991075 -5.0990727 -3.5002953 -3.5002953 -3.4941985 :EIG00006: -3.4941985 -3.4924103 -3.4910745 -2.6568766 -2.6568766 :EIG00011: -2.6566575 -2.6566575 -2.6543632 -2.6540700 -1.2934940 :EIG00016: -1.2933097 -1.2928176 -1.2925457 -1.2922939 -1.2922939 :EIG00021: -1.2919490 -1.2919490 -1.2913754 -1.2913190 -0.3412045 :EIG00026: -0.1913470 0.0510422 0.1602995 0.2195320 0.2195320 :EIG00031: 0.2362721 0.3186231 0.3266949 0.3266949 0.3346822 :EIG00036: 0.3933648 0.4071674 0.4071674 0.4354635 0.5387186 :EIG00041: 0.6562509 0.6797366 0.6797366 0.7232337 0.7355600 :EIG00046: 0.8017835 0.8206401 0.8206401 0.9997573 1.0036029 :EIG00051: 1.0964096 1.1740591 1.1740591 1.2266010 1.2309441 :EIG00056: 1.3162839 1.3192138 1.3192138 1.5213154 1.5213154 :EIG00061: 1.5233055 1.5233055 1.5713121 1.6142046 1.6514860 :EIG00066: 1.6514860 1.6727299 1.7211423 1.7273152 1.8539571 :EIG00071: 1.9641006 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181798 0.243911 2.00000000 :BAN00031: 31 0.222211 0.268688 2.00000000 :BAN00032: 32 0.235725 0.334096 2.00000000 :BAN00033: 33 0.265392 0.334096 2.00000000 :BAN00034: 34 0.273394 0.348045 2.00000000 :BAN00035: 35 0.287722 0.376395 2.00000000 :BAN00036: 36 0.298936 0.393369 1.93041666 :BAN00037: 37 0.338529 0.422859 1.89640064 :BAN00038: 38 0.338947 0.429602 1.87019465 :BAN00039: 39 0.369290 0.524266 0.19746050 :BAN00040: 40 0.369855 0.554657 0.10552756 :BAN00041: 41 0.439779 0.662214 0.00000000 :BAN00042: 42 0.439819 0.679766 0.00000000 :BAN00043: 43 0.601509 0.820740 0.00000000 :BAN00044: 44 0.605720 0.839667 0.00000000 :BAN00045: 45 0.631591 0.911754 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88755 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236393 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2523 0.0254 2.1569 4.3517 0.0000 1.3163 1.2552 1.2143 2.4665 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1595 -0.2522 6.0942 -3.4397 0.0152 -0.5008 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2845 0.1775 0.4144 0.2128 6.2371 0.3247 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.145949 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124089 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2162 0.0754 -0.2023 9.9193 -1.2921 0.0002 -2.0335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3654 0.1372 1.0576 0.2170 0.0579 0.3046 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.185624 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878053 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7874 6.0415 -2.6361 0.0087 -0.2617 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2410 0.1894 0.3351 0.2222 0.0986 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115921 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312467413 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3337769678 = 26.1847873908 sum_i Sigma_oo(i)*n(i)/2= 81.987805513 *n/2= 82.0299763198 :EORB -0.69032863249 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397340862 Ry :2S 001: 2S -59.323857716 Ry :2PP001: 2P* -51.025868422 Ry :2P 001: 2P -50.108462217 Ry :3S 001: 3S -5.989577098 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.712 0.000 0.000 -82.712 :1S 002: 1S -804.518841502 Ry :2S 002: 2S -99.917652916 Ry :2PP002: 2P* -88.775962230 Ry :2P 002: 2P -86.433429954 Ry :3S 002: 3S -11.515549155 Ry :3PP002: 3P* -7.843081448 Ry :3P 002: 3P -7.528833625 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.418 0.000 0.000 44.418 :1S 003: 1S -91.802679156 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060192 0.000000 14883.186717 14889.246908 :RTO002: 2 27.393245 0.000000 31233.449759 31260.843004 :RTO003: 3 71.053069 0.000000 1081.934257 1152.987325 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357635 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228864 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780534 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285560 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230645 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016907 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001750 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003571 :DIS : CHARGE DISTANCE ( 0.0016907 for atom 1 spin 1) 0.0007409 :BIG check (qbig,qrms,qtot) 0.564D-03 0.709D-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 5.42126 DISTAN 0.0000718 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003616 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.515D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 0.9946 Expected 0.0049 Next 0.0038 All 0.9927 :INFO : Bounds 0.894D-01 0.200D+00 0.265D+02 0.894D-01 :DIRM : MEMORY 8/8 RESCALE 5.154 RED 0.995 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.894D-01 0.377D-02 :DIRP : |BROYD|= 0.230D-04 |PRATT|= 0.141D-03 ANGLE= 60.0 DEGREES :DIRB : |BROYD|= 0.521D-04 |PRATT|= 0.160D-02 ANGLE= 58.2 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285526 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342144 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230661 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784432 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436519 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.594 0.000 0.000 15.594 partial forces :FOR003: 3.ATOM 88.343 0.000 0.000 -88.343 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.594 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.343 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.594000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.343000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.19906 *10**21 V / m**2 V20 TOT/SRF= 0.17239 0.02207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09953 0.00000 0.00000 -0.09953 0.00000 0.00000 0.00000 -0.09953 0.00000 0.00000 -0.09953 0.00000 0.00000 0.00000 0.19906 0.00000 0.00000 0.19906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.19008 *10**21 V / m**2 V20 TOT/SRF= -1.89666 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09504 0.00000 0.00000 1.09504 0.00000 0.00000 0.00000 1.09504 0.00000 0.00000 1.09504 0.00000 0.00000 0.00000 -2.19008 0.00000 0.00000 -2.19008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12358 *10**21 V / m**2 V20 TOT/SRF= -0.97305 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 -1.12358 0.00000 0.00000 -1.12358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.320 0.000 0.000 98.320 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.772 0.000 0.000 -132.772 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122573E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224810E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224810E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881359E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881359E-02 :DEN : DENSITY INTEGRALS = -6085.426423 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52174 -0.54932 v5,v5c,v5x -1.21419 -0.45945 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991073 -5.0990725 -3.5002937 -3.5002937 -3.4941969 :EIG00006: -3.4941969 -3.4924083 -3.4910726 -2.6568763 -2.6568763 :EIG00011: -2.6566573 -2.6566573 -2.6543631 -2.6540698 -1.2934929 :EIG00016: -1.2933085 -1.2928165 -1.2925446 -1.2922931 -1.2922931 :EIG00021: -1.2919481 -1.2919481 -1.2913746 -1.2913182 -0.3412043 :EIG00026: -0.1913466 0.0510420 0.1603000 0.2195330 0.2195330 :EIG00031: 0.2362731 0.3186243 0.3266959 0.3266959 0.3346836 :EIG00036: 0.3933661 0.4071681 0.4071681 0.4354649 0.5387184 :EIG00041: 0.6562511 0.6797375 0.6797375 0.7232342 0.7355605 :EIG00046: 0.8017841 0.8206400 0.8206400 0.9997575 1.0036028 :EIG00051: 1.0964098 1.1740592 1.1740592 1.2266013 1.2309439 :EIG00056: 1.3162843 1.3192141 1.3192141 1.5213155 1.5213155 :EIG00061: 1.5233053 1.5233053 1.5713120 1.6142047 1.6514863 :EIG00066: 1.6514863 1.6727302 1.7211426 1.7273154 1.8539569 :EIG00071: 1.9641009 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181799 0.243912 2.00000000 :BAN00031: 31 0.222212 0.268689 2.00000000 :BAN00032: 32 0.235725 0.334097 2.00000000 :BAN00033: 33 0.265392 0.334097 2.00000000 :BAN00034: 34 0.273395 0.348046 2.00000000 :BAN00035: 35 0.287723 0.376396 2.00000000 :BAN00036: 36 0.298936 0.393370 1.93041677 :BAN00037: 37 0.338531 0.422860 1.89640003 :BAN00038: 38 0.338948 0.429602 1.87019392 :BAN00039: 39 0.369291 0.524266 0.19746027 :BAN00040: 40 0.369856 0.554657 0.10552900 :BAN00041: 41 0.439780 0.662215 0.00000000 :BAN00042: 42 0.439820 0.679767 0.00000000 :BAN00043: 43 0.601509 0.820741 0.00000000 :BAN00044: 44 0.605721 0.839667 0.00000000 :BAN00045: 45 0.631591 0.911754 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88755 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2523 0.0254 2.1569 4.3517 0.0000 1.3163 1.2552 1.2143 2.4664 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1595 -0.2522 6.0942 -3.4397 0.0152 -0.5008 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2845 0.1775 0.4144 0.2128 6.2371 0.3247 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.146094 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1329 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2162 0.0754 -0.2023 9.9193 -1.2921 0.0002 -2.0335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3654 0.1372 1.0576 0.2170 0.0579 0.3046 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.185686 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878055 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7874 6.0415 -2.6361 0.0087 -0.2617 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2410 0.1894 0.3351 0.2222 0.0986 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115924 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312404027 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3337769678 = 26.1847873908 sum_i Sigma_oo(i)*n(i)/2= 81.987805513 *n/2= 82.0299763198 :EORB -0.69032863249 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397340678 Ry :2S 001: 2S -59.323855946 Ry :2PP001: 2P* -51.025866837 Ry :2P 001: 2P -50.108460615 Ry :3S 001: 3S -5.989575302 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.721 0.000 0.000 -82.721 :1S 002: 1S -804.518839447 Ry :2S 002: 2S -99.917651377 Ry :2PP002: 2P* -88.775960616 Ry :2P 002: 2P -86.433428349 Ry :3S 002: 3S -11.515548159 Ry :3PP002: 3P* -7.843080456 Ry :3P 002: 3P -7.528832641 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.420 0.000 0.000 44.420 :1S 003: 1S -91.802678475 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060195 0.000000 14883.186708 14889.246904 :RTO002: 2 27.393241 0.000000 31233.449756 31260.842998 :RTO003: 3 71.053063 0.000000 1081.934256 1152.987319 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228749 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357539 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228880 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285526 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342144 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230661 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784432 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016774 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001744 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003553 :DIS : CHARGE DISTANCE ( 0.0016774 for atom 1 spin 1) 0.0007357 :BIG check (qbig,qrms,qtot) 0.559D-03 0.704D-03 0.736D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42126 DISTAN 0.0000710 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003588 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.595D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 0.9910 Expected 0.0038 Next 0.0050 All 0.9922 :INFO : Bounds 0.901D-01 0.200D+00 0.199D+02 0.901D-01 :DIRM : MEMORY 8/8 RESCALE 5.953 RED 0.991 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.901D-01 0.502D-02 :DIRP : |BROYD|= 0.341D-04 |PRATT|= 0.162D-03 ANGLE= 46.7 DEGREES :DIRB : |BROYD|= 0.952D-04 |PRATT|= 0.160D-02 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285463 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230679 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784428 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436518 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.599 0.000 0.000 15.599 partial forces :FOR003: 3.ATOM 88.352 0.000 0.000 -88.352 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.599 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.352 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.599000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.352000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.19875 *10**21 V / m**2 V20 TOT/SRF= 0.17213 0.02207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09938 0.00000 0.00000 -0.09938 0.00000 0.00000 0.00000 -0.09938 0.00000 0.00000 -0.09938 0.00000 0.00000 0.00000 0.19875 0.00000 0.00000 0.19875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.18984 *10**21 V / m**2 V20 TOT/SRF= -1.89645 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09492 0.00000 0.00000 1.09492 0.00000 0.00000 0.00000 1.09492 0.00000 0.00000 1.09492 0.00000 0.00000 0.00000 -2.18984 0.00000 0.00000 -2.18984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12355 *10**21 V / m**2 V20 TOT/SRF= -0.97302 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56177 0.00000 0.00000 0.56177 0.00000 0.00000 0.00000 0.56177 0.00000 0.00000 0.56177 0.00000 0.00000 0.00000 -1.12355 0.00000 0.00000 -1.12355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.332 0.000 0.000 98.332 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.782 0.000 0.000 -132.782 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122620E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122620E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224851E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224851E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881332E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881332E-02 :DEN : DENSITY INTEGRALS = -6085.426711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45945 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52174 -0.54932 v5,v5c,v5x -1.21419 -0.45945 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991076 -5.0990729 -3.5002894 -3.5002894 -3.4941926 :EIG00006: -3.4941926 -3.4924029 -3.4910671 -2.6568766 -2.6568766 :EIG00011: -2.6566575 -2.6566575 -2.6543635 -2.6540702 -1.2934919 :EIG00016: -1.2933075 -1.2928155 -1.2925436 -1.2922923 -1.2922923 :EIG00021: -1.2919474 -1.2919474 -1.2913740 -1.2913176 -0.3412040 :EIG00026: -0.1913463 0.0510422 0.1603016 0.2195359 0.2195359 :EIG00031: 0.2362760 0.3186275 0.3266986 0.3266986 0.3346873 :EIG00036: 0.3933696 0.4071699 0.4071699 0.4354686 0.5387182 :EIG00041: 0.6562511 0.6797391 0.6797391 0.7232353 0.7355618 :EIG00046: 0.8017846 0.8206399 0.8206399 0.9997581 1.0036028 :EIG00051: 1.0964104 1.1740594 1.1740594 1.2266015 1.2309436 :EIG00056: 1.3162845 1.3192145 1.3192145 1.5213156 1.5213156 :EIG00061: 1.5233053 1.5233053 1.5713121 1.6142050 1.6514868 :EIG00066: 1.6514868 1.6727308 1.7211435 1.7273155 1.8539567 :EIG00071: 1.9641014 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181800 0.243914 2.00000000 :BAN00031: 31 0.222214 0.268692 2.00000000 :BAN00032: 32 0.235727 0.334100 2.00000000 :BAN00033: 33 0.265394 0.334100 2.00000000 :BAN00034: 34 0.273398 0.348050 2.00000000 :BAN00035: 35 0.287726 0.376398 2.00000000 :BAN00036: 36 0.298937 0.393374 1.93041704 :BAN00037: 37 0.338534 0.422862 1.89639813 :BAN00038: 38 0.338951 0.429604 1.87019172 :BAN00039: 39 0.369295 0.524268 0.19746043 :BAN00040: 40 0.369861 0.554657 0.10553268 :BAN00041: 41 0.439783 0.662215 0.00000000 :BAN00042: 42 0.439824 0.679768 0.00000000 :BAN00043: 43 0.601511 0.820741 0.00000000 :BAN00044: 44 0.605722 0.839668 0.00000000 :BAN00045: 45 0.631592 0.911755 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48206 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2522 0.0254 2.1569 4.3517 0.0000 1.3163 1.2552 1.2143 2.4664 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1595 -0.2522 6.0942 -3.4397 0.0152 -0.5008 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2845 0.1775 0.4144 0.2128 6.2371 0.3247 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.146551 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124097 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2162 0.0754 -0.2023 9.9193 -1.2921 0.0002 -2.0335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3654 0.1372 1.0576 0.2170 0.0579 0.3047 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.185740 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878061 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7874 6.0415 -2.6361 0.0087 -0.2617 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2410 0.1894 0.3351 0.2222 0.0986 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115933 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312279219 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3337769678 = 26.1847873908 sum_i Sigma_oo(i)*n(i)/2= 81.987805513 *n/2= 82.0299763198 :EORB -0.69032863249 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397337166 Ry :2S 001: 2S -59.323850308 Ry :2PP001: 2P* -51.025861433 Ry :2P 001: 2P -50.108455191 Ry :3S 001: 3S -5.989570386 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.729 0.000 0.000 -82.729 :1S 002: 1S -804.518837313 Ry :2S 002: 2S -99.917649842 Ry :2PP002: 2P* -88.775958993 Ry :2P 002: 2P -86.433426738 Ry :3S 002: 3S -11.515547228 Ry :3PP002: 3P* -7.843079527 Ry :3P 002: 3P -7.528831720 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.422 0.000 0.000 44.422 :1S 003: 1S -91.802678330 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060199 0.000000 14883.186681 14889.246880 :RTO002: 2 27.393253 0.000000 31233.449760 31260.843013 :RTO003: 3 71.053083 0.000000 1081.934257 1152.987340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5229081 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228947 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780612 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285463 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230679 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784428 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001695 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003494 :DIS : CHARGE DISTANCE ( 0.0016425 for atom 1 spin 1) 0.0007205 :BIG check (qbig,qrms,qtot) 0.548D-03 0.689D-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 5.42127 DISTAN 0.0000697 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003513 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.764D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 0.9799 Expected 0.0050 Next 0.1028 All 0.9790 :INFO : Bounds 0.920D-01 0.200D+00 0.973D+00 0.920D-01 :DIRM : MEMORY 8/8 RESCALE 7.643 RED 0.980 PRED 0.005 NEXT 0.103 :INFO : DMIXM and Projections 0.920D-01 0.103D+00 :DIRP : |BROYD|= 0.171D-02 |PRATT|= 0.209D-03 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.432D-02 |PRATT|= 0.161D-02 ANGLE= 51.7 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282679 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343209 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784015 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436510 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.603 0.000 0.000 15.603 partial forces :FOR003: 3.ATOM 88.360 0.000 0.000 -88.360 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.603 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.360 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.603000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.360000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42242E+00 :EFG001: EFG = 0.18523 *10**21 V / m**2 V20 TOT/SRF= 0.16042 0.02206 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09262 0.00000 0.00000 -0.09262 0.00000 0.00000 0.00000 -0.09262 0.00000 0.00000 -0.09262 0.00000 0.00000 0.00000 0.18523 0.00000 0.00000 0.18523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.18366 *10**21 V / m**2 V20 TOT/SRF= -1.89110 -0.01049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09183 0.00000 0.00000 1.09183 0.00000 0.00000 0.00000 1.09183 0.00000 0.00000 1.09183 0.00000 0.00000 0.00000 -2.18366 0.00000 0.00000 -2.18366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12196 *10**21 V / m**2 V20 TOT/SRF= -0.97165 -0.02383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56098 0.00000 0.00000 0.56098 0.00000 0.00000 0.00000 0.56098 0.00000 0.00000 0.56098 0.00000 0.00000 0.00000 -1.12196 0.00000 0.00000 -1.12196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.652 0.000 0.000 98.652 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.038 0.000 0.000 -133.038 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124837E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124837E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225936E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880723E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880723E-02 :DEN : DENSITY INTEGRALS = -6085.439335 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45941 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52170 -0.54930 v5,v5c,v5x -1.21411 -0.45941 -0.75471 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991353 -5.0991005 -3.5000819 -3.5000819 -3.4939837 :EIG00006: -3.4939837 -3.4921445 -3.4908083 -2.6569011 -2.6569011 :EIG00011: -2.6566820 -2.6566820 -2.6543931 -2.6540998 -1.2934604 :EIG00016: -1.2932760 -1.2927837 -1.2925118 -1.2922669 -1.2922669 :EIG00021: -1.2919220 -1.2919220 -1.2913513 -1.2912949 -0.3411941 :EIG00026: -0.1913326 0.0510582 0.1603849 0.2196681 0.2196681 :EIG00031: 0.2364195 0.3187806 0.3268233 0.3268233 0.3348602 :EIG00036: 0.3935425 0.4072532 0.4072532 0.4356518 0.5387134 :EIG00041: 0.6562525 0.6798112 0.6798112 0.7232831 0.7356236 :EIG00046: 0.8018010 0.8206401 0.8206401 0.9997824 1.0036072 :EIG00051: 1.0964398 1.1740649 1.1740649 1.2266039 1.2309359 :EIG00056: 1.3162847 1.3192306 1.3192306 1.5213175 1.5213175 :EIG00061: 1.5233070 1.5233070 1.5713150 1.6142182 1.6515095 :EIG00066: 1.6515095 1.6727534 1.7211900 1.7273197 1.8539519 :EIG00071: 1.9641234 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181843 0.244018 2.00000000 :BAN00031: 31 0.222302 0.268837 2.00000000 :BAN00032: 32 0.235792 0.334251 2.00000000 :BAN00033: 33 0.265473 0.334251 2.00000000 :BAN00034: 34 0.273518 0.348236 2.00000000 :BAN00035: 35 0.287884 0.376503 2.00000000 :BAN00036: 36 0.299007 0.393547 1.93042921 :BAN00037: 37 0.338708 0.422929 1.89629566 :BAN00038: 38 0.339121 0.429666 1.87006770 :BAN00039: 39 0.369497 0.524342 0.19749878 :BAN00040: 40 0.370062 0.554681 0.10570865 :BAN00041: 41 0.439940 0.662218 0.00000000 :BAN00042: 42 0.439979 0.679840 0.00000000 :BAN00043: 43 0.601579 0.820755 0.00000000 :BAN00044: 44 0.605790 0.839683 0.00000000 :BAN00045: 45 0.631636 0.911783 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88770 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234938 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2507 0.0254 2.1570 4.3518 0.0000 1.3160 1.2551 1.2141 2.4654 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1594 -0.2522 6.0942 -3.4395 0.0152 -0.5008 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2846 0.1776 0.4145 0.2129 6.2356 0.3249 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.166281 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124426 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6371 -0.2161 0.0753 -0.2023 9.9193 -1.2921 0.0002 -2.0336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3654 0.1373 1.0579 0.2171 0.0580 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.186898 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878347 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1358 -4.7874 6.0415 -2.6361 0.0087 -0.2617 0.0015 -0.4325 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2411 0.1895 0.3352 0.2223 0.0986 0.2563 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.116406 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306762302 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3337769678 = 26.1847873908 sum_i Sigma_oo(i)*n(i)/2= 81.987805513 *n/2= 82.0299763198 :EORB -0.69032863249 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397137592 Ry :2S 001: 2S -59.323573119 Ry :2PP001: 2P* -51.025592567 Ry :2P 001: 2P -50.108185617 Ry :3S 001: 3S -5.989335324 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.949 0.000 0.000 -82.949 :1S 002: 1S -804.518778373 Ry :2S 002: 2S -99.917608411 Ry :2PP002: 2P* -88.775915138 Ry :2P 002: 2P -86.433383191 Ry :3S 002: 3S -11.515518364 Ry :3PP002: 3P* -7.843050628 Ry :3P 002: 3P -7.528802933 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.503 0.000 0.000 44.503 :1S 003: 1S -91.802684116 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060339 0.000000 14883.185039 14889.245378 :RTO002: 2 27.393896 0.000000 31233.450170 31260.844067 :RTO003: 3 71.054530 0.000000 1081.934311 1152.988841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5245110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232243 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282679 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343209 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784015 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000932 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000888 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000541 :DIS : CHARGE DISTANCE ( 0.0000932 for atom 1 spin 1) 0.0000787 :BIG check (qbig,qrms,qtot) 0.311D-04 0.570D-04 0.787D-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 5.42139 DISTAN 0.0000332 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0000258 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.603D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 0.3407 Expected 0.1028 Next 0.9644 All 0.0880 :INFO : Bounds 0.184D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 6.029 RED 0.341 PRED 0.103 NEXT 0.964 :INFO : DMIXM and Projections 0.104D+00 0.964D+00 :DIRP : |BROYD|= 0.906D-04 |PRATT|= 0.884D-04 ANGLE= 18.8 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.159D-03 ANGLE= 27.4 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282672 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343209 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231496 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783959 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.703 0.000 0.000 15.703 partial forces :FOR003: 3.ATOM 88.535 0.000 0.000 -88.535 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.703 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.535 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.703000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.535000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.18612 *10**21 V / m**2 V20 TOT/SRF= 0.16119 0.02207 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09306 0.00000 0.00000 -0.09306 0.00000 0.00000 0.00000 -0.09306 0.00000 0.00000 -0.09306 0.00000 0.00000 0.00000 0.18612 0.00000 0.00000 0.18612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.18433 *10**21 V / m**2 V20 TOT/SRF= -1.89169 -0.01050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09217 0.00000 0.00000 1.09217 0.00000 0.00000 0.00000 1.09217 0.00000 0.00000 1.09217 0.00000 0.00000 0.00000 -2.18433 0.00000 0.00000 -2.18433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12189 *10**21 V / m**2 V20 TOT/SRF= -0.97158 -0.02383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56094 0.00000 0.00000 0.56094 0.00000 0.00000 0.00000 0.56094 0.00000 0.00000 0.56094 0.00000 0.00000 0.00000 -1.12189 0.00000 0.00000 -1.12189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.653 0.000 0.000 98.653 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.038 0.000 0.000 -133.038 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124900E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124900E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225835E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225835E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880863E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880863E-02 :DEN : DENSITY INTEGRALS = -6085.439263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45940 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52170 -0.54930 v5,v5c,v5x -1.21411 -0.45940 -0.75471 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991387 -5.0991039 -3.5000817 -3.5000817 -3.4939836 :EIG00006: -3.4939836 -3.4921458 -3.4908096 -2.6569045 -2.6569045 :EIG00011: -2.6566854 -2.6566854 -2.6543962 -2.6541029 -1.2934591 :EIG00016: -1.2932747 -1.2927824 -1.2925105 -1.2922648 -1.2922648 :EIG00021: -1.2919199 -1.2919199 -1.2913490 -1.2912926 -0.3411927 :EIG00026: -0.1913314 0.0510592 0.1603867 0.2196683 0.2196683 :EIG00031: 0.2364207 0.3187799 0.3268236 0.3268236 0.3348594 :EIG00036: 0.3935434 0.4072534 0.4072534 0.4356523 0.5387141 :EIG00041: 0.6562534 0.6798109 0.6798109 0.7232821 0.7356244 :EIG00046: 0.8018000 0.8206403 0.8206403 0.9997823 1.0036070 :EIG00051: 1.0964395 1.1740650 1.1740650 1.2266026 1.2309369 :EIG00056: 1.3162841 1.3192309 1.3192309 1.5213171 1.5213171 :EIG00061: 1.5233072 1.5233072 1.5713157 1.6142193 1.6515089 :EIG00066: 1.6515089 1.6727526 1.7211904 1.7273201 1.8539520 :EIG00071: 1.9641228 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181844 0.244019 2.00000000 :BAN00031: 31 0.222302 0.268838 2.00000000 :BAN00032: 32 0.235793 0.334251 2.00000000 :BAN00033: 33 0.265474 0.334251 2.00000000 :BAN00034: 34 0.273519 0.348236 2.00000000 :BAN00035: 35 0.287884 0.376503 2.00000000 :BAN00036: 36 0.299008 0.393548 1.93042853 :BAN00037: 37 0.338708 0.422929 1.89629326 :BAN00038: 38 0.339121 0.429667 1.87006369 :BAN00039: 39 0.369497 0.524342 0.19750590 :BAN00040: 40 0.370062 0.554682 0.10570862 :BAN00041: 41 0.439939 0.662219 0.00000000 :BAN00042: 42 0.439979 0.679839 0.00000000 :BAN00043: 43 0.601578 0.820754 0.00000000 :BAN00044: 44 0.605789 0.839682 0.00000000 :BAN00045: 45 0.631636 0.911784 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88770 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5090 6.2475 0.0254 2.1571 4.3519 0.0000 1.3192 1.2574 1.2116 2.4593 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0942 -3.4394 0.0151 -0.5021 0.0044 -0.6588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2842 0.1781 0.4148 0.2127 6.2324 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.146436 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125020 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1336 9.9774 0.0093 0.3882 0.7454 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6395 -0.2160 0.0746 -0.2026 9.9193 -1.2920 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0591 0.2168 0.0581 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.189261 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1349 -4.7894 6.0414 -2.6361 0.0087 -0.2612 0.0015 -0.4316 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1890 0.3355 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119549 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306263232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3187963935 = 26.1823520406 sum_i Sigma_oo(i)*n(i)/2= 81.9721125667 *n/2= 82.0247402552 :EORB -0.691761049112 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397138121 Ry :2S 001: 2S -59.323575277 Ry :2PP001: 2P* -51.025594554 Ry :2P 001: 2P -50.108187619 Ry :3S 001: 3S -5.989335857 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.952 0.000 0.000 -82.952 :1S 002: 1S -804.518781970 Ry :2S 002: 2S -99.917610216 Ry :2PP002: 2P* -88.775917256 Ry :2P 002: 2P -86.433385268 Ry :3S 002: 3S -11.515516691 Ry :3PP002: 3P* -7.843048935 Ry :3P 002: 3P -7.528801190 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.506 0.000 0.000 44.506 :1S 003: 1S -91.802687172 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062549 0.000000 14883.185157 14889.247706 :RTO002: 2 27.397771 0.000000 31233.450157 31260.847928 :RTO003: 3 71.056112 0.000000 1081.934299 1152.990411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5275762 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2315762 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1238180 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282672 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343209 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231496 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783959 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025943 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006199 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005190 :DIS : CHARGE DISTANCE ( 0.0025943 for atom 1 spin 1) 0.0012444 :BIG check (qbig,qrms,qtot) 0.865D-03 0.111D-02 0.124D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42139 DISTAN 0.0002029 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006374 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.591D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 17.9811 Expected 0.9644 Next 0.0460 All 20.9066 :INFO : Bounds 0.518D-01 0.200D+00 0.218D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 5.906 RED 17.981 PRED 0.964 NEXT 0.046 :INFO : DMIXM and Projections 0.518D-01 0.460D-01 :DIRP : |BROYD|= 0.461D-04 |PRATT|= 0.265D-03 ANGLE= 110.5 DEGREES :DIRB : |BROYD|= 0.809D-04 |PRATT|= 0.165D-02 ANGLE= 115.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282681 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343208 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231463 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.701 0.000 0.000 15.701 partial forces :FOR003: 3.ATOM 88.532 0.000 0.000 -88.532 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.701 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.532 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.701000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.532000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.18574 *10**21 V / m**2 V20 TOT/SRF= 0.16086 0.02206 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09287 0.00000 0.00000 -0.09287 0.00000 0.00000 0.00000 -0.09287 0.00000 0.00000 -0.09287 0.00000 0.00000 0.00000 0.18574 0.00000 0.00000 0.18574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.18400 *10**21 V / m**2 V20 TOT/SRF= -1.89140 -0.01049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09200 0.00000 0.00000 1.09200 0.00000 0.00000 0.00000 1.09200 0.00000 0.00000 1.09200 0.00000 0.00000 0.00000 -2.18400 0.00000 0.00000 -2.18400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12193 *10**21 V / m**2 V20 TOT/SRF= -0.97162 -0.02383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56096 0.00000 0.00000 0.56096 0.00000 0.00000 0.00000 0.56096 0.00000 0.00000 0.56096 0.00000 0.00000 0.00000 -1.12193 0.00000 0.00000 -1.12193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.654 0.000 0.000 98.654 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.039 0.000 0.000 -133.039 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124861E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124861E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225885E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225885E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880793E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880793E-02 :DEN : DENSITY INTEGRALS = -6085.439277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45940 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52170 -0.54930 v5,v5c,v5x -1.21411 -0.45940 -0.75471 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991369 -5.0991022 -3.5000821 -3.5000821 -3.4939839 :EIG00006: -3.4939839 -3.4921456 -3.4908094 -2.6569028 -2.6569028 :EIG00011: -2.6566837 -2.6566837 -2.6543946 -2.6541013 -1.2934598 :EIG00016: -1.2932754 -1.2927832 -1.2925113 -1.2922660 -1.2922660 :EIG00021: -1.2919210 -1.2919210 -1.2913502 -1.2912938 -0.3411934 :EIG00026: -0.1913320 0.0510587 0.1603857 0.2196680 0.2196680 :EIG00031: 0.2364200 0.3187800 0.3268233 0.3268233 0.3348595 :EIG00036: 0.3935428 0.4072532 0.4072532 0.4356519 0.5387137 :EIG00041: 0.6562529 0.6798109 0.6798109 0.7232825 0.7356240 :EIG00046: 0.8018005 0.8206402 0.8206402 0.9997823 1.0036071 :EIG00051: 1.0964396 1.1740650 1.1740650 1.2266032 1.2309364 :EIG00056: 1.3162844 1.3192307 1.3192307 1.5213173 1.5213173 :EIG00061: 1.5233071 1.5233071 1.5713153 1.6142188 1.6515092 :EIG00066: 1.6515092 1.6727529 1.7211901 1.7273199 1.8539520 :EIG00071: 1.9641231 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181844 0.244019 2.00000000 :BAN00031: 31 0.222302 0.268837 2.00000000 :BAN00032: 32 0.235793 0.334251 2.00000000 :BAN00033: 33 0.265473 0.334251 2.00000000 :BAN00034: 34 0.273518 0.348236 2.00000000 :BAN00035: 35 0.287884 0.376503 2.00000000 :BAN00036: 36 0.299007 0.393547 1.93042883 :BAN00037: 37 0.338708 0.422929 1.89629444 :BAN00038: 38 0.339121 0.429666 1.87006560 :BAN00039: 39 0.369497 0.524342 0.19750266 :BAN00040: 40 0.370062 0.554682 0.10570847 :BAN00041: 41 0.439940 0.662219 0.00000000 :BAN00042: 42 0.439979 0.679839 0.00000000 :BAN00043: 43 0.601578 0.820754 0.00000000 :BAN00044: 44 0.605789 0.839682 0.00000000 :BAN00045: 45 0.631636 0.911784 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88770 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232207 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5090 6.2475 0.0254 2.1571 4.3519 0.0000 1.3192 1.2574 1.2116 2.4593 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0942 -3.4394 0.0151 -0.5021 0.0044 -0.6588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2842 0.1781 0.4148 0.2127 6.2324 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.146622 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125023 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1336 9.9774 0.0093 0.3882 0.7454 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6395 -0.2160 0.0746 -0.2026 9.9193 -1.2921 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0591 0.2168 0.0581 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.189358 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878950 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1349 -4.7894 6.0414 -2.6361 0.0087 -0.2612 0.0015 -0.4316 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1890 0.3355 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119545 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306269689 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3187963935 = 26.1823520406 sum_i Sigma_oo(i)*n(i)/2= 81.9721125667 *n/2= 82.0247402552 :EORB -0.691761049112 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397138112 Ry :2S 001: 2S -59.323574603 Ry :2PP001: 2P* -51.025593950 Ry :2P 001: 2P -50.108187009 Ry :3S 001: 3S -5.989335927 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.952 0.000 0.000 -82.952 :1S 002: 1S -804.518780326 Ry :2S 002: 2S -99.917609437 Ry :2PP002: 2P* -88.775916324 Ry :2P 002: 2P -86.433384356 Ry :3S 002: 3S -11.515517638 Ry :3PP002: 3P* -7.843049892 Ry :3P 002: 3P -7.528802173 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.505 0.000 0.000 44.505 :1S 003: 1S -91.802685695 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062556 0.000000 14883.185106 14889.247661 :RTO002: 2 27.397802 0.000000 31233.450162 31260.847965 :RTO003: 3 71.056042 0.000000 1081.934304 1152.990346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5275733 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2315775 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1238205 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789500 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282681 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343208 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231463 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006258 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005143 :DIS : CHARGE DISTANCE ( 0.0025964 for atom 1 spin 1) 0.0012455 :BIG check (qbig,qrms,qtot) 0.865D-03 0.111D-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 5.42139 DISTAN 0.0002036 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006384 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.579D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 1.0027 Expected 0.0460 Next 0.0264 All 1.0017 :INFO : Bounds 0.518D-01 0.200D+00 0.378D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 5.789 RED 1.003 PRED 0.046 NEXT 0.026 :INFO : DMIXM and Projections 0.518D-01 0.264D-01 :DIRP : |BROYD|= 0.510D-03 |PRATT|= 0.260D-03 ANGLE= 67.4 DEGREES :DIRB : |BROYD|= 0.924D-03 |PRATT|= 0.165D-02 ANGLE= 60.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282655 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343182 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231816 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.702 0.000 0.000 15.702 partial forces :FOR003: 3.ATOM 88.534 0.000 0.000 -88.534 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.702 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.534 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.702000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.534000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.19007 *10**21 V / m**2 V20 TOT/SRF= 0.16460 0.02210 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09503 0.00000 0.00000 -0.09503 0.00000 0.00000 0.00000 -0.09503 0.00000 0.00000 -0.09503 0.00000 0.00000 0.00000 0.19007 0.00000 0.00000 0.19007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.18774 *10**21 V / m**2 V20 TOT/SRF= -1.89464 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09387 0.00000 0.00000 1.09387 0.00000 0.00000 0.00000 1.09387 0.00000 0.00000 1.09387 0.00000 0.00000 0.00000 -2.18774 0.00000 0.00000 -2.18774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12147 *10**21 V / m**2 V20 TOT/SRF= -0.97122 -0.02386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56074 0.00000 0.00000 0.56074 0.00000 0.00000 0.00000 0.56074 0.00000 0.00000 0.56074 0.00000 0.00000 0.00000 -1.12147 0.00000 0.00000 -1.12147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.575 0.000 0.000 98.575 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.016 0.000 0.000 -133.016 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125266E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125266E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225316E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225316E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881585E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881585E-02 :DEN : DENSITY INTEGRALS = -6085.438806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52169 -0.45938 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02761 0.52169 -0.54930 v5,v5c,v5x -1.21409 -0.45938 -0.75471 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991524 -5.0991176 -3.5000864 -3.5000864 -3.4939883 :EIG00006: -3.4939883 -3.4921558 -3.4908196 -2.6569182 -2.6569182 :EIG00011: -2.6566991 -2.6566991 -2.6544087 -2.6541154 -1.2934515 :EIG00016: -1.2932671 -1.2927746 -1.2925027 -1.2922535 -1.2922535 :EIG00021: -1.2919085 -1.2919085 -1.2913364 -1.2912800 -0.3411869 :EIG00026: -0.1913255 0.0510644 0.1603916 0.2196661 0.2196661 :EIG00031: 0.2364217 0.3187743 0.3268223 0.3268223 0.3348523 :EIG00036: 0.3935424 0.4072521 0.4072521 0.4356491 0.5387191 :EIG00041: 0.6562579 0.6798089 0.6798089 0.7232769 0.7356263 :EIG00046: 0.8017948 0.8206420 0.8206420 0.9997816 1.0036062 :EIG00051: 1.0964377 1.1740643 1.1740643 1.2265972 1.2309434 :EIG00056: 1.3162807 1.3192320 1.3192320 1.5213147 1.5213147 :EIG00061: 1.5233090 1.5233090 1.5713196 1.6142231 1.6515059 :EIG00066: 1.6515059 1.6727484 1.7211910 1.7273209 1.8539532 :EIG00071: 1.9641195 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181848 0.244020 2.00000000 :BAN00031: 31 0.222301 0.268836 2.00000000 :BAN00032: 32 0.235793 0.334249 2.00000000 :BAN00033: 33 0.265476 0.334249 2.00000000 :BAN00034: 34 0.273518 0.348231 2.00000000 :BAN00035: 35 0.287881 0.376502 2.00000000 :BAN00036: 36 0.299009 0.393547 1.93042553 :BAN00037: 37 0.338706 0.422930 1.89628793 :BAN00038: 38 0.339120 0.429668 1.87005405 :BAN00039: 39 0.369491 0.524342 0.19752979 :BAN00040: 40 0.370056 0.554688 0.10570270 :BAN00041: 41 0.439934 0.662223 0.00000000 :BAN00042: 42 0.439973 0.679838 0.00000000 :BAN00043: 43 0.601573 0.820754 0.00000000 :BAN00044: 44 0.605783 0.839682 0.00000000 :BAN00045: 45 0.631634 0.911788 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88770 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232247 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5090 6.2476 0.0254 2.1571 4.3519 0.0000 1.3192 1.2574 1.2116 2.4594 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2519 6.0942 -3.4394 0.0151 -0.5021 0.0044 -0.6588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2842 0.1781 0.4148 0.2127 6.2325 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.144484 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124983 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1336 9.9774 0.0093 0.3882 0.7454 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6395 -0.2160 0.0746 -0.2025 9.9193 -1.2920 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0590 0.2168 0.0581 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.188286 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878964 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1349 -4.7894 6.0414 -2.6362 0.0087 -0.2612 0.0015 -0.4316 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1890 0.3355 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119572 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306339220 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3187963935 = 26.1823520406 sum_i Sigma_oo(i)*n(i)/2= 81.9721125667 *n/2= 82.0247402552 :EORB -0.691761049112 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397146426 Ry :2S 001: 2S -59.323591296 Ry :2PP001: 2P* -51.025609778 Ry :2P 001: 2P -50.108202909 Ry :3S 001: 3S -5.989343195 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.918 0.000 0.000 -82.918 :1S 002: 1S -804.518798173 Ry :2S 002: 2S -99.917617678 Ry :2PP002: 2P* -88.775926242 Ry :2P 002: 2P -86.433394062 Ry :3S 002: 3S -11.515507221 Ry :3PP002: 3P* -7.843039370 Ry :3P 002: 3P -7.528791382 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.522 0.000 0.000 44.522 :1S 003: 1S -91.802696136 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062499 0.000000 14883.185723 14889.248222 :RTO002: 2 27.397421 0.000000 31233.450073 31260.847494 :RTO003: 3 71.056640 0.000000 1081.934239 1152.990879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5275459 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2316171 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237804 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343182 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231816 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005505 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005519 :DIS : CHARGE DISTANCE ( 0.0025226 for atom 1 spin 1) 0.0012083 :BIG check (qbig,qrms,qtot) 0.841D-03 0.108D-02 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42135 DISTAN 0.0001948 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006168 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.568D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.9615 Expected 0.0264 Next 0.0209 All 0.9659 :INFO : Bounds 0.536D-01 0.200D+00 0.478D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 5.681 RED 0.961 PRED 0.026 NEXT 0.021 :INFO : DMIXM and Projections 0.536D-01 0.209D-01 :DIRP : |BROYD|= 0.771D-04 |PRATT|= 0.253D-03 ANGLE= 90.6 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.165D-02 ANGLE= 93.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282619 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343171 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437115 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.657 0.000 0.000 15.657 partial forces :FOR003: 3.ATOM 88.494 0.000 0.000 -88.494 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.657 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.494 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.657000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.494000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.19009 *10**21 V / m**2 V20 TOT/SRF= 0.16463 0.02210 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09505 0.00000 0.00000 -0.09505 0.00000 0.00000 0.00000 -0.09505 0.00000 0.00000 -0.09505 0.00000 0.00000 0.00000 0.19009 0.00000 0.00000 0.19009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.18801 *10**21 V / m**2 V20 TOT/SRF= -1.89487 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09400 0.00000 0.00000 1.09400 0.00000 0.00000 0.00000 1.09400 0.00000 0.00000 1.09400 0.00000 0.00000 0.00000 -2.18801 0.00000 0.00000 -2.18801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12136 *10**21 V / m**2 V20 TOT/SRF= -0.97112 -0.02386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56068 0.00000 0.00000 0.56068 0.00000 0.00000 0.00000 0.56068 0.00000 0.00000 0.56068 0.00000 0.00000 0.00000 -1.12136 0.00000 0.00000 -1.12136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.500 0.000 0.000 98.500 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.003 0.000 0.000 -133.003 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125393E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125393E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225277E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881668E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881668E-02 :DEN : DENSITY INTEGRALS = -6085.438945 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52169 -0.45938 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02761 0.52169 -0.54930 v5,v5c,v5x -1.21409 -0.45938 -0.75471 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991509 -5.0991161 -3.5000871 -3.5000871 -3.4939890 :EIG00006: -3.4939890 -3.4921546 -3.4908184 -2.6569165 -2.6569165 :EIG00011: -2.6566974 -2.6566974 -2.6544070 -2.6541137 -1.2934493 :EIG00016: -1.2932649 -1.2927723 -1.2925004 -1.2922510 -1.2922510 :EIG00021: -1.2919060 -1.2919060 -1.2913338 -1.2912774 -0.3411867 :EIG00026: -0.1913249 0.0510651 0.1603905 0.2196659 0.2196659 :EIG00031: 0.2364204 0.3187748 0.3268224 0.3268224 0.3348524 :EIG00036: 0.3935414 0.4072520 0.4072520 0.4356479 0.5387207 :EIG00041: 0.6562583 0.6798096 0.6798096 0.7232773 0.7356260 :EIG00046: 0.8017946 0.8206425 0.8206425 0.9997818 1.0036063 :EIG00051: 1.0964378 1.1740636 1.1740636 1.2265976 1.2309448 :EIG00056: 1.3162804 1.3192325 1.3192325 1.5213143 1.5213143 :EIG00061: 1.5233100 1.5233100 1.5713205 1.6142224 1.6515060 :EIG00066: 1.6515060 1.6727486 1.7211908 1.7273203 1.8539538 :EIG00071: 1.9641195 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181847 0.244020 2.00000000 :BAN00031: 31 0.222301 0.268835 2.00000000 :BAN00032: 32 0.235793 0.334249 2.00000000 :BAN00033: 33 0.265476 0.334249 2.00000000 :BAN00034: 34 0.273518 0.348231 2.00000000 :BAN00035: 35 0.287881 0.376502 2.00000000 :BAN00036: 36 0.299011 0.393546 1.93042575 :BAN00037: 37 0.338706 0.422929 1.89629055 :BAN00038: 38 0.339120 0.429668 1.87005855 :BAN00039: 39 0.369491 0.524342 0.19752416 :BAN00040: 40 0.370056 0.554689 0.10570099 :BAN00041: 41 0.439934 0.662224 0.00000000 :BAN00042: 42 0.439974 0.679838 0.00000000 :BAN00043: 43 0.601573 0.820754 0.00000000 :BAN00044: 44 0.605783 0.839682 0.00000000 :BAN00045: 45 0.631634 0.911789 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88770 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5090 6.2476 0.0254 2.1571 4.3519 0.0000 1.3192 1.2574 1.2116 2.4594 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2519 6.0942 -3.4394 0.0151 -0.5021 0.0044 -0.6588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2842 0.1781 0.4148 0.2127 6.2325 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.145052 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124977 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1336 9.9774 0.0093 0.3882 0.7454 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6395 -0.2160 0.0746 -0.2025 9.9193 -1.2920 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0590 0.2168 0.0581 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.188222 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878964 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1349 -4.7894 6.0414 -2.6361 0.0087 -0.2612 0.0015 -0.4316 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1890 0.3355 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119573 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306268051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3187963935 = 26.1823520406 sum_i Sigma_oo(i)*n(i)/2= 81.9721125667 *n/2= 82.0247402552 :EORB -0.691761049112 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397148368 Ry :2S 001: 2S -59.323591938 Ry :2PP001: 2P* -51.025610571 Ry :2P 001: 2P -50.108203689 Ry :3S 001: 3S -5.989343129 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.879 0.000 0.000 -82.879 :1S 002: 1S -804.518797194 Ry :2S 002: 2S -99.917616331 Ry :2PP002: 2P* -88.775924970 Ry :2P 002: 2P -86.433392780 Ry :3S 002: 3S -11.515504811 Ry :3PP002: 3P* -7.843036953 Ry :3P 002: 3P -7.528788950 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.524 0.000 0.000 44.524 :1S 003: 1S -91.802690392 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062512 0.000000 14883.185786 14889.248298 :RTO002: 2 27.397366 0.000000 31233.450035 31260.847401 :RTO003: 3 71.056564 0.000000 1081.934224 1152.990788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5275436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2316236 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237753 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282619 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343171 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025257 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005396 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005534 :DIS : CHARGE DISTANCE ( 0.0025257 for atom 1 spin 1) 0.0012062 :BIG check (qbig,qrms,qtot) 0.842D-03 0.108D-02 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42135 DISTAN 0.0001946 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006168 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.558D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 0.9993 Expected 0.0209 Next 0.0093 All 0.9999 :INFO : Bounds 0.536D-01 0.200D+00 0.107D+02 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 5.581 RED 0.999 PRED 0.021 NEXT 0.009 :INFO : DMIXM and Projections 0.536D-01 0.932D-02 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.248D-03 ANGLE= 104.2 DEGREES :DIRB : |BROYD|= 0.305D-03 |PRATT|= 0.165D-02 ANGLE= 109.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231964 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437116 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.621 0.000 0.000 15.621 partial forces :FOR003: 3.ATOM 88.479 0.000 0.000 -88.479 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.621 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.479 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.621000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.479000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42242E+00 :EFG001: EFG = 0.18938 *10**21 V / m**2 V20 TOT/SRF= 0.16401 0.02210 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09469 0.00000 0.00000 -0.09469 0.00000 0.00000 0.00000 -0.09469 0.00000 0.00000 -0.09469 0.00000 0.00000 0.00000 0.18938 0.00000 0.00000 0.18938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.18795 *10**21 V / m**2 V20 TOT/SRF= -1.89482 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09397 0.00000 0.00000 1.09397 0.00000 0.00000 0.00000 1.09397 0.00000 0.00000 1.09397 0.00000 0.00000 0.00000 -2.18795 0.00000 0.00000 -2.18795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12114 *10**21 V / m**2 V20 TOT/SRF= -0.97094 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56057 0.00000 0.00000 0.56057 0.00000 0.00000 0.00000 0.56057 0.00000 0.00000 0.56057 0.00000 0.00000 0.00000 -1.12114 0.00000 0.00000 -1.12114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.334 0.000 0.000 98.334 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.977 0.000 0.000 -132.977 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125642E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125642E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881729E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881729E-02 :DEN : DENSITY INTEGRALS = -6085.439380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52170 -0.54930 v5,v5c,v5x -1.21410 -0.45939 -0.75471 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991440 -5.0991092 -3.5000878 -3.5000878 -3.4939897 :EIG00006: -3.4939897 -3.4921495 -3.4908133 -2.6569090 -2.6569090 :EIG00011: -2.6566899 -2.6566899 -2.6544000 -2.6541067 -1.2934457 :EIG00016: -1.2932613 -1.2927687 -1.2924968 -1.2922475 -1.2922475 :EIG00021: -1.2919025 -1.2919025 -1.2913304 -1.2912740 -0.3411876 :EIG00026: -0.1913246 0.0510656 0.1603868 0.2196658 0.2196658 :EIG00031: 0.2364169 0.3187773 0.3268227 0.3268227 0.3348543 :EIG00036: 0.3935390 0.4072519 0.4072519 0.4356456 0.5387236 :EIG00041: 0.6562585 0.6798117 0.6798117 0.7232795 0.7356247 :EIG00046: 0.8017953 0.8206435 0.8206435 0.9997826 1.0036069 :EIG00051: 1.0964386 1.1740623 1.1740623 1.2265997 1.2309469 :EIG00056: 1.3162802 1.3192336 1.3192336 1.5213136 1.5213136 :EIG00061: 1.5233120 1.5233120 1.5713219 1.6142199 1.6515069 :EIG00066: 1.6515069 1.6727500 1.7211901 1.7273188 1.8539550 :EIG00071: 1.9641203 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181844 0.244020 2.00000000 :BAN00031: 31 0.222301 0.268835 2.00000000 :BAN00032: 32 0.235791 0.334249 2.00000000 :BAN00033: 33 0.265475 0.334249 2.00000000 :BAN00034: 34 0.273518 0.348232 2.00000000 :BAN00035: 35 0.287881 0.376503 2.00000000 :BAN00036: 36 0.299013 0.393543 1.93042694 :BAN00037: 37 0.338705 0.422928 1.89629828 :BAN00038: 38 0.339119 0.429666 1.87007200 :BAN00039: 39 0.369492 0.524344 0.19750479 :BAN00040: 40 0.370057 0.554690 0.10569799 :BAN00041: 41 0.439936 0.662224 0.00000000 :BAN00042: 42 0.439975 0.679840 0.00000000 :BAN00043: 43 0.601575 0.820756 0.00000000 :BAN00044: 44 0.605785 0.839682 0.00000000 :BAN00045: 45 0.631635 0.911789 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88770 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232261 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5090 6.2476 0.0254 2.1571 4.3519 0.0000 1.3192 1.2574 1.2116 2.4594 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2519 6.0942 -3.4394 0.0151 -0.5021 0.0044 -0.6588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2842 0.1781 0.4148 0.2127 6.2325 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.146919 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1336 9.9774 0.0093 0.3882 0.7454 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6395 -0.2160 0.0746 -0.2025 9.9193 -1.2920 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0590 0.2168 0.0581 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.188271 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878961 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1349 -4.7894 6.0414 -2.6361 0.0087 -0.2612 0.0015 -0.4316 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1890 0.3355 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119570 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306077623 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3187963935 = 26.1823520406 sum_i Sigma_oo(i)*n(i)/2= 81.9721125667 *n/2= 82.0247402552 :EORB -0.691761049112 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397151532 Ry :2S 001: 2S -59.323590210 Ry :2PP001: 2P* -51.025609392 Ry :2P 001: 2P -50.108202462 Ry :3S 001: 3S -5.989341422 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.794 0.000 0.000 -82.794 :1S 002: 1S -804.518791351 Ry :2S 002: 2S -99.917611487 Ry :2PP002: 2P* -88.775919974 Ry :2P 002: 2P -86.433387803 Ry :3S 002: 3S -11.515501120 Ry :3PP002: 3P* -7.843033266 Ry :3P 002: 3P -7.528785278 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.527 0.000 0.000 44.527 :1S 003: 1S -91.802673794 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062556 0.000000 14883.185832 14889.248388 :RTO002: 2 27.397306 0.000000 31233.449943 31260.847250 :RTO003: 3 71.056253 0.000000 1081.934198 1152.990450 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5275443 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2316308 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237712 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231964 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025494 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005277 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005504 :DIS : CHARGE DISTANCE ( 0.0025494 for atom 1 spin 1) 0.0012092 :BIG check (qbig,qrms,qtot) 0.850D-03 0.109D-02 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42133 DISTAN 0.0001956 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006209 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.549D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 1.0059 Expected 0.0093 Next 0.0080 All 1.0067 :INFO : Bounds 0.532D-01 0.200D+00 0.126D+02 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 5.486 RED 1.006 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.532D-01 0.796D-02 :DIRP : |BROYD|= 0.229D-04 |PRATT|= 0.243D-03 ANGLE= 72.9 DEGREES :DIRB : |BROYD|= 0.546D-04 |PRATT|= 0.165D-02 ANGLE= 58.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282569 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343139 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231946 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437117 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.540 0.000 0.000 15.540 partial forces :FOR003: 3.ATOM 88.450 0.000 0.000 -88.450 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.540 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.450 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.540000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.450000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42242E+00 :EFG001: EFG = 0.18957 *10**21 V / m**2 V20 TOT/SRF= 0.16417 0.02210 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09478 0.00000 0.00000 -0.09478 0.00000 0.00000 0.00000 -0.09478 0.00000 0.00000 -0.09478 0.00000 0.00000 0.00000 0.18957 0.00000 0.00000 0.18957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.18797 *10**21 V / m**2 V20 TOT/SRF= -1.89484 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09399 0.00000 0.00000 1.09399 0.00000 0.00000 0.00000 1.09399 0.00000 0.00000 1.09399 0.00000 0.00000 0.00000 -2.18797 0.00000 0.00000 -2.18797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12112 *10**21 V / m**2 V20 TOT/SRF= -0.97092 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56056 0.00000 0.00000 0.56056 0.00000 0.00000 0.00000 0.56056 0.00000 0.00000 0.56056 0.00000 0.00000 0.00000 -1.12112 0.00000 0.00000 -1.12112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.347 0.000 0.000 98.347 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.981 0.000 0.000 -132.981 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125651E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125651E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225271E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225271E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881743E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881743E-02 :DEN : DENSITY INTEGRALS = -6085.439299 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52170 -0.54930 v5,v5c,v5x -1.21410 -0.45939 -0.75471 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991434 -5.0991087 -3.5000887 -3.5000887 -3.4939906 :EIG00006: -3.4939906 -3.4921505 -3.4908143 -2.6569084 -2.6569084 :EIG00011: -2.6566893 -2.6566893 -2.6543994 -2.6541061 -1.2934466 :EIG00016: -1.2932622 -1.2927695 -1.2924976 -1.2922483 -1.2922483 :EIG00021: -1.2919034 -1.2919034 -1.2913312 -1.2912748 -0.3411878 :EIG00026: -0.1913249 0.0510653 0.1603864 0.2196652 0.2196652 :EIG00031: 0.2364161 0.3187767 0.3268221 0.3268221 0.3348537 :EIG00036: 0.3935382 0.4072515 0.4072515 0.4356447 0.5387234 :EIG00041: 0.6562583 0.6798112 0.6798112 0.7232794 0.7356243 :EIG00046: 0.8017953 0.8206433 0.8206433 0.9997824 1.0036070 :EIG00051: 1.0964384 1.1740623 1.1740623 1.2265996 1.2309467 :EIG00056: 1.3162801 1.3192334 1.3192334 1.5213137 1.5213137 :EIG00061: 1.5233118 1.5233118 1.5713218 1.6142199 1.6515068 :EIG00066: 1.6515068 1.6727499 1.7211898 1.7273189 1.8539550 :EIG00071: 1.9641202 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181843 0.244020 2.00000000 :BAN00031: 31 0.222300 0.268834 2.00000000 :BAN00032: 32 0.235791 0.334249 2.00000000 :BAN00033: 33 0.265474 0.334249 2.00000000 :BAN00034: 34 0.273517 0.348231 2.00000000 :BAN00035: 35 0.287880 0.376502 2.00000000 :BAN00036: 36 0.299013 0.393542 1.93042688 :BAN00037: 37 0.338705 0.422928 1.89629879 :BAN00038: 38 0.339118 0.429666 1.87007271 :BAN00039: 39 0.369492 0.524343 0.19750430 :BAN00040: 40 0.370056 0.554690 0.10569732 :BAN00041: 41 0.439935 0.662224 0.00000000 :BAN00042: 42 0.439975 0.679840 0.00000000 :BAN00043: 43 0.601575 0.820756 0.00000000 :BAN00044: 44 0.605785 0.839682 0.00000000 :BAN00045: 45 0.631635 0.911789 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88770 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48260 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5090 6.2476 0.0254 2.1571 4.3519 0.0000 1.3192 1.2574 1.2116 2.4594 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2519 6.0942 -3.4394 0.0151 -0.5021 0.0044 -0.6588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2842 0.1781 0.4148 0.2127 6.2325 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.146887 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1336 9.9774 0.0093 0.3882 0.7454 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6395 -0.2160 0.0746 -0.2025 9.9193 -1.2920 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0590 0.2168 0.0581 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.188283 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1349 -4.7894 6.0414 -2.6361 0.0087 -0.2612 0.0015 -0.4316 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1890 0.3355 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119567 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306111797 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3187963935 = 26.1823520406 sum_i Sigma_oo(i)*n(i)/2= 81.9721125667 *n/2= 82.0247402552 :EORB -0.691761049112 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397152432 Ry :2S 001: 2S -59.323591483 Ry :2PP001: 2P* -51.025610621 Ry :2P 001: 2P -50.108203695 Ry :3S 001: 3S -5.989342445 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.804 0.000 0.000 -82.804 :1S 002: 1S -804.518791662 Ry :2S 002: 2S -99.917611885 Ry :2PP002: 2P* -88.775920345 Ry :2P 002: 2P -86.433388177 Ry :3S 002: 3S -11.515502003 Ry :3PP002: 3P* -7.843034148 Ry :3P 002: 3P -7.528786166 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.528 0.000 0.000 44.528 :1S 003: 1S -91.802673430 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062555 0.000000 14883.185856 14889.248411 :RTO002: 2 27.397317 0.000000 31233.449910 31260.847227 :RTO003: 3 71.056227 0.000000 1081.934196 1152.990423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5275374 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2316359 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237712 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789589 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282569 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343139 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231946 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025434 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005478 :DIS : CHARGE DISTANCE ( 0.0025434 for atom 1 spin 1) 0.0012067 :BIG check (qbig,qrms,qtot) 0.848D-03 0.108D-02 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42132 DISTAN 0.0001952 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006193 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.540D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 0.9978 Expected 0.0080 Next 0.0050 All 0.9974 :INFO : Bounds 0.534D-01 0.200D+00 0.199D+02 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 5.395 RED 0.998 PRED 0.008 NEXT 0.005 :INFO : DMIXM and Projections 0.534D-01 0.503D-02 :DIRP : |BROYD|= 0.937D-04 |PRATT|= 0.240D-03 ANGLE= 70.2 DEGREES :DIRB : |BROYD|= 0.239D-03 |PRATT|= 0.165D-02 ANGLE= 55.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282708 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343109 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231868 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437118 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.543 0.000 0.000 15.543 partial forces :FOR003: 3.ATOM 88.453 0.000 0.000 -88.453 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.543 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.453 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.543000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.453000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42242E+00 :EFG001: EFG = 0.19039 *10**21 V / m**2 V20 TOT/SRF= 0.16488 0.02209 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09519 0.00000 0.00000 -0.09519 0.00000 0.00000 0.00000 -0.09519 0.00000 0.00000 -0.09519 0.00000 0.00000 0.00000 0.19039 0.00000 0.00000 0.19039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.18808 *10**21 V / m**2 V20 TOT/SRF= -1.89493 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09404 0.00000 0.00000 1.09404 0.00000 0.00000 0.00000 1.09404 0.00000 0.00000 1.09404 0.00000 0.00000 0.00000 -2.18808 0.00000 0.00000 -2.18808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12107 *10**21 V / m**2 V20 TOT/SRF= -0.97088 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56054 0.00000 0.00000 0.56054 0.00000 0.00000 0.00000 0.56054 0.00000 0.00000 0.56054 0.00000 0.00000 0.00000 -1.12107 0.00000 0.00000 -1.12107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.415 0.000 0.000 98.415 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.998 0.000 0.000 -132.998 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125666E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225212E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225212E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881795E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881795E-02 :DEN : DENSITY INTEGRALS = -6085.438926 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52170 -0.54929 v5,v5c,v5x -1.21410 -0.45939 -0.75471 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991417 -5.0991069 -3.5000930 -3.5000930 -3.4939949 :EIG00006: -3.4939949 -3.4921552 -3.4908190 -2.6569068 -2.6569068 :EIG00011: -2.6566877 -2.6566877 -2.6543978 -2.6541045 -1.2934503 :EIG00016: -1.2932659 -1.2927732 -1.2925013 -1.2922520 -1.2922520 :EIG00021: -1.2919071 -1.2919071 -1.2913349 -1.2912785 -0.3411888 :EIG00026: -0.1913265 0.0510643 0.1603848 0.2196625 0.2196625 :EIG00031: 0.2364130 0.3187738 0.3268193 0.3268193 0.3348507 :EIG00036: 0.3935347 0.4072497 0.4072497 0.4356406 0.5387221 :EIG00041: 0.6562578 0.6798089 0.6798089 0.7232785 0.7356228 :EIG00046: 0.8017954 0.8206428 0.8206428 0.9997818 1.0036072 :EIG00051: 1.0964377 1.1740626 1.1740626 1.2265991 1.2309458 :EIG00056: 1.3162798 1.3192325 1.3192325 1.5213140 1.5213140 :EIG00061: 1.5233109 1.5233109 1.5713212 1.6142200 1.6515062 :EIG00066: 1.6515062 1.6727497 1.7211884 1.7273193 1.8539548 :EIG00071: 1.9641198 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181843 0.244017 2.00000000 :BAN00031: 31 0.222298 0.268831 2.00000000 :BAN00032: 32 0.235790 0.334245 2.00000000 :BAN00033: 33 0.265473 0.334245 2.00000000 :BAN00034: 34 0.273515 0.348228 2.00000000 :BAN00035: 35 0.287877 0.376500 2.00000000 :BAN00036: 36 0.299010 0.393539 1.93042652 :BAN00037: 37 0.338701 0.422927 1.89630058 :BAN00038: 38 0.339114 0.429665 1.87007507 :BAN00039: 39 0.369488 0.524341 0.19750329 :BAN00040: 40 0.370052 0.554688 0.10569453 :BAN00041: 41 0.439932 0.662223 0.00000000 :BAN00042: 42 0.439971 0.679838 0.00000000 :BAN00043: 43 0.601573 0.820755 0.00000000 :BAN00044: 44 0.605784 0.839682 0.00000000 :BAN00045: 45 0.631633 0.911787 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48259 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5090 6.2476 0.0254 2.1571 4.3519 0.0000 1.3192 1.2574 1.2116 2.4594 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0942 -3.4394 0.0151 -0.5021 0.0044 -0.6588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2842 0.1781 0.4148 0.2127 6.2325 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.146635 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124973 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1336 9.9774 0.0093 0.3882 0.7454 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6395 -0.2160 0.0746 -0.2025 9.9193 -1.2920 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0590 0.2168 0.0581 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.188329 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1349 -4.7894 6.0414 -2.6361 0.0087 -0.2612 0.0015 -0.4316 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1890 0.3355 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119556 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306274740 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3187963935 = 26.1823520406 sum_i Sigma_oo(i)*n(i)/2= 81.9721125667 *n/2= 82.0247402552 :EORB -0.691761049112 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397156079 Ry :2S 001: 2S -59.323597089 Ry :2PP001: 2P* -51.025616001 Ry :2P 001: 2P -50.108209094 Ry :3S 001: 3S -5.989347055 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.852 0.000 0.000 -82.852 :1S 002: 1S -804.518793102 Ry :2S 002: 2S -99.917613651 Ry :2PP002: 2P* -88.775922002 Ry :2P 002: 2P -86.433389847 Ry :3S 002: 3S -11.515505803 Ry :3PP002: 3P* -7.843037941 Ry :3P 002: 3P -7.528789985 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.534 0.000 0.000 44.534 :1S 003: 1S -91.802673870 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062546 0.000000 14883.185952 14889.248498 :RTO002: 2 27.397362 0.000000 31233.449778 31260.847139 :RTO003: 3 71.056155 0.000000 1081.934192 1152.990346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5275068 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2316586 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237710 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282708 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343109 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231868 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025155 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005336 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005368 :DIS : CHARGE DISTANCE ( 0.0025155 for atom 1 spin 1) 0.0011953 :BIG check (qbig,qrms,qtot) 0.838D-03 0.107D-02 0.120D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42129 DISTAN 0.0001937 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006119 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.531D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.9901 Expected 0.0050 Next 0.0049 All 0.9881 :INFO : Bounds 0.540D-01 0.200D+00 0.205D+02 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 5.308 RED 0.990 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.540D-01 0.489D-02 :DIRP : |BROYD|= 0.703D-05 |PRATT|= 0.237D-03 ANGLE= 58.2 DEGREES :DIRB : |BROYD|= 0.240D-04 |PRATT|= 0.165D-02 ANGLE= 58.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343104 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231867 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783671 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437124 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.563 0.000 0.000 15.563 partial forces :FOR003: 3.ATOM 88.464 0.000 0.000 -88.464 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.563 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.464 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.563000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.464000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42242E+00 :EFG001: EFG = 0.19040 *10**21 V / m**2 V20 TOT/SRF= 0.16489 0.02209 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09520 0.00000 0.00000 -0.09520 0.00000 0.00000 0.00000 -0.09520 0.00000 0.00000 -0.09520 0.00000 0.00000 0.00000 0.19040 0.00000 0.00000 0.19040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.18807 *10**21 V / m**2 V20 TOT/SRF= -1.89492 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09403 0.00000 0.00000 1.09403 0.00000 0.00000 0.00000 1.09403 0.00000 0.00000 1.09403 0.00000 0.00000 0.00000 -2.18807 0.00000 0.00000 -2.18807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12107 *10**21 V / m**2 V20 TOT/SRF= -0.97087 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56053 0.00000 0.00000 0.56053 0.00000 0.00000 0.00000 0.56053 0.00000 0.00000 0.56053 0.00000 0.00000 0.00000 -1.12107 0.00000 0.00000 -1.12107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.417 0.000 0.000 98.417 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.998 0.000 0.000 -132.998 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125669E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125669E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225209E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881798E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881798E-02 :DEN : DENSITY INTEGRALS = -6085.438906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52170 -0.54929 v5,v5c,v5x -1.21410 -0.45939 -0.75471 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991417 -5.0991070 -3.5000935 -3.5000935 -3.4939954 :EIG00006: -3.4939954 -3.4921556 -3.4908195 -2.6569069 -2.6569069 :EIG00011: -2.6566878 -2.6566878 -2.6543978 -2.6541046 -1.2934502 :EIG00016: -1.2932658 -1.2927732 -1.2925013 -1.2922520 -1.2922520 :EIG00021: -1.2919071 -1.2919071 -1.2913349 -1.2912785 -0.3411889 :EIG00026: -0.1913265 0.0510642 0.1603845 0.2196621 0.2196621 :EIG00031: 0.2364125 0.3187735 0.3268190 0.3268190 0.3348504 :EIG00036: 0.3935342 0.4072495 0.4072495 0.4356401 0.5387222 :EIG00041: 0.6562578 0.6798088 0.6798088 0.7232785 0.7356226 :EIG00046: 0.8017955 0.8206428 0.8206428 0.9997818 1.0036071 :EIG00051: 1.0964377 1.1740625 1.1740625 1.2265991 1.2309458 :EIG00056: 1.3162798 1.3192325 1.3192325 1.5213140 1.5213140 :EIG00061: 1.5233109 1.5233109 1.5713212 1.6142199 1.6515062 :EIG00066: 1.6515062 1.6727497 1.7211882 1.7273193 1.8539548 :EIG00071: 1.9641197 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181843 0.244017 2.00000000 :BAN00031: 31 0.222298 0.268831 2.00000000 :BAN00032: 32 0.235790 0.334245 2.00000000 :BAN00033: 33 0.265472 0.334245 2.00000000 :BAN00034: 34 0.273514 0.348227 2.00000000 :BAN00035: 35 0.287877 0.376500 2.00000000 :BAN00036: 36 0.299010 0.393538 1.93042652 :BAN00037: 37 0.338701 0.422926 1.89630111 :BAN00038: 38 0.339114 0.429664 1.87007587 :BAN00039: 39 0.369487 0.524341 0.19750246 :BAN00040: 40 0.370052 0.554688 0.10569405 :BAN00041: 41 0.439932 0.662223 0.00000000 :BAN00042: 42 0.439971 0.679838 0.00000000 :BAN00043: 43 0.601573 0.820755 0.00000000 :BAN00044: 44 0.605784 0.839682 0.00000000 :BAN00045: 45 0.631633 0.911787 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48259 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232292 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5090 6.2476 0.0254 2.1571 4.3519 0.0000 1.3192 1.2574 1.2116 2.4594 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0942 -3.4394 0.0151 -0.5021 0.0044 -0.6588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2842 0.1781 0.4148 0.2127 6.2325 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.146666 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124972 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1336 9.9774 0.0093 0.3882 0.7454 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6395 -0.2160 0.0746 -0.2025 9.9193 -1.2920 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0590 0.2168 0.0581 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.188337 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878951 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1349 -4.7894 6.0414 -2.6361 0.0087 -0.2612 0.0015 -0.4316 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1890 0.3355 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119555 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306288504 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3187963935 = 26.1823520406 sum_i Sigma_oo(i)*n(i)/2= 81.9721125667 *n/2= 82.0247402552 :EORB -0.691761049112 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397156471 Ry :2S 001: 2S -59.323597576 Ry :2PP001: 2P* -51.025616475 Ry :2P 001: 2P -50.108209569 Ry :3S 001: 3S -5.989347566 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.854 0.000 0.000 -82.854 :1S 002: 1S -804.518792745 Ry :2S 002: 2S -99.917613373 Ry :2PP002: 2P* -88.775921707 Ry :2P 002: 2P -86.433389555 Ry :3S 002: 3S -11.515505759 Ry :3PP002: 3P* -7.843037899 Ry :3P 002: 3P -7.528789947 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.534 0.000 0.000 44.534 :1S 003: 1S -91.802674484 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062547 0.000000 14883.185954 14889.248501 :RTO002: 2 27.397360 0.000000 31233.449768 31260.847127 :RTO003: 3 71.056157 0.000000 1081.934192 1152.990350 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5275030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2316621 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237703 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789509 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343104 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231867 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783671 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005331 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005357 :DIS : CHARGE DISTANCE ( 0.0025124 for atom 1 spin 1) 0.0011937 :BIG check (qbig,qrms,qtot) 0.837D-03 0.107D-02 0.119D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42129 DISTAN 0.0001935 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006111 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.522D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.9988 Expected 0.0049 Next 0.0043 All 0.9987 :INFO : Bounds 0.541D-01 0.200D+00 0.230D+02 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 5.225 RED 0.999 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.541D-01 0.435D-02 :DIRP : |BROYD|= 0.302D-04 |PRATT|= 0.233D-03 ANGLE= 49.2 DEGREES :DIRB : |BROYD|= 0.119D-03 |PRATT|= 0.165D-02 ANGLE= 60.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343076 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231876 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437124 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.563 0.000 0.000 15.563 partial forces :FOR003: 3.ATOM 88.464 0.000 0.000 -88.464 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.563 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.464 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.563000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.464000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42242E+00 :EFG001: EFG = 0.19027 *10**21 V / m**2 V20 TOT/SRF= 0.16478 0.02209 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09513 0.00000 0.00000 -0.09513 0.00000 0.00000 0.00000 -0.09513 0.00000 0.00000 -0.09513 0.00000 0.00000 0.00000 0.19027 0.00000 0.00000 0.19027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.18798 *10**21 V / m**2 V20 TOT/SRF= -1.89484 -0.01055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09399 0.00000 0.00000 1.09399 0.00000 0.00000 0.00000 1.09399 0.00000 0.00000 1.09399 0.00000 0.00000 0.00000 -2.18798 0.00000 0.00000 -2.18798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12105 *10**21 V / m**2 V20 TOT/SRF= -0.97086 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56052 0.00000 0.00000 0.56052 0.00000 0.00000 0.00000 0.56052 0.00000 0.00000 0.56052 0.00000 0.00000 0.00000 -1.12105 0.00000 0.00000 -1.12105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.416 0.000 0.000 98.416 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.992 0.000 0.000 -132.992 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125679E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125679E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225205E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225205E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881807E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881807E-02 :DEN : DENSITY INTEGRALS = -6085.438865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52170 -0.54929 v5,v5c,v5x -1.21410 -0.45939 -0.75471 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991425 -5.0991077 -3.5000961 -3.5000961 -3.4939981 :EIG00006: -3.4939981 -3.4921572 -3.4908210 -2.6569077 -2.6569077 :EIG00011: -2.6566887 -2.6566887 -2.6543988 -2.6541055 -1.2934490 :EIG00016: -1.2932646 -1.2927720 -1.2925001 -1.2922509 -1.2922509 :EIG00021: -1.2919060 -1.2919060 -1.2913338 -1.2912774 -0.3411891 :EIG00026: -0.1913264 0.0510639 0.1603826 0.2196607 0.2196607 :EIG00031: 0.2364098 0.3187724 0.3268177 0.3268177 0.3348492 :EIG00036: 0.3935316 0.4072486 0.4072486 0.4356372 0.5387225 :EIG00041: 0.6562579 0.6798086 0.6798086 0.7232787 0.7356218 :EIG00046: 0.8017959 0.8206427 0.8206427 0.9997817 1.0036070 :EIG00051: 1.0964375 1.1740622 1.1740622 1.2265996 1.2309462 :EIG00056: 1.3162800 1.3192326 1.3192326 1.5213138 1.5213138 :EIG00061: 1.5233110 1.5233110 1.5713214 1.6142193 1.6515061 :EIG00066: 1.6515061 1.6727500 1.7211874 1.7273191 1.8539549 :EIG00071: 1.9641198 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181841 0.244016 2.00000000 :BAN00031: 31 0.222297 0.268829 2.00000000 :BAN00032: 32 0.235788 0.334243 2.00000000 :BAN00033: 33 0.265471 0.334243 2.00000000 :BAN00034: 34 0.273513 0.348226 2.00000000 :BAN00035: 35 0.287875 0.376499 2.00000000 :BAN00036: 36 0.299010 0.393536 1.93042658 :BAN00037: 37 0.338699 0.422926 1.89630414 :BAN00038: 38 0.339112 0.429663 1.87008060 :BAN00039: 39 0.369485 0.524341 0.19749718 :BAN00040: 40 0.370050 0.554688 0.10569151 :BAN00041: 41 0.439930 0.662223 0.00000000 :BAN00042: 42 0.439970 0.679837 0.00000000 :BAN00043: 43 0.601573 0.820756 0.00000000 :BAN00044: 44 0.605783 0.839681 0.00000000 :BAN00045: 45 0.631633 0.911787 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48259 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232310 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5090 6.2477 0.0254 2.1571 4.3519 0.0000 1.3192 1.2574 1.2116 2.4594 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0942 -3.4394 0.0151 -0.5021 0.0044 -0.6588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2842 0.1781 0.4148 0.2127 6.2326 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.146943 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124967 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1336 9.9774 0.0093 0.3882 0.7454 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6395 -0.2160 0.0746 -0.2025 9.9193 -1.2920 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0590 0.2168 0.0581 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.188374 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878947 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1349 -4.7894 6.0414 -2.6361 0.0087 -0.2612 0.0015 -0.4316 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2422 0.1890 0.3355 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119548 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306339364 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3187963935 = 26.1823520406 sum_i Sigma_oo(i)*n(i)/2= 81.9721125667 *n/2= 82.0247402552 :EORB -0.691761049112 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397158090 Ry :2S 001: 2S -59.323599398 Ry :2PP001: 2P* -51.025618260 Ry :2P 001: 2P -50.108211358 Ry :3S 001: 3S -5.989349832 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.856 0.000 0.000 -82.856 :1S 002: 1S -804.518790088 Ry :2S 002: 2S -99.917611147 Ry :2PP002: 2P* -88.775919404 Ry :2P 002: 2P -86.433387261 Ry :3S 002: 3S -11.515504535 Ry :3PP002: 3P* -7.843036687 Ry :3P 002: 3P -7.528788752 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.534 0.000 0.000 44.534 :1S 003: 1S -91.802678400 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062557 0.000000 14883.185939 14889.248496 :RTO002: 2 27.397336 0.000000 31233.449734 31260.847070 :RTO003: 3 71.056192 0.000000 1081.934199 1152.990391 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5274850 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2316799 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237652 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282738 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343076 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231876 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024986 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005278 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005314 :DIS : CHARGE DISTANCE ( 0.0024986 for atom 1 spin 1) 0.0011859 :BIG check (qbig,qrms,qtot) 0.833D-03 0.106D-02 0.119D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42129 DISTAN 0.0001924 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006074 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.604D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 0.9941 Expected 0.0043 Next 0.2930 All 0.9940 :INFO : Bounds 0.544D-01 0.200D+00 0.341D+00 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 6.044 RED 0.994 PRED 0.004 NEXT 0.293 :INFO : DMIXM and Projections 0.544D-01 0.293D+00 :DIRP : |BROYD|= 0.514D-02 |PRATT|= 0.270D-03 ANGLE= 54.9 DEGREES :DIRB : |BROYD|= 0.153D-01 |PRATT|= 0.165D-02 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5288444 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231011 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784592 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437128 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.560 0.000 0.000 15.560 partial forces :FOR003: 3.ATOM 88.458 0.000 0.000 -88.458 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.560 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.458 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.560000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.458000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42235E+00 :EFG001: EFG = 0.21503 *10**21 V / m**2 V20 TOT/SRF= 0.18623 0.02192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10752 0.00000 0.00000 -0.10752 0.00000 0.00000 0.00000 -0.10752 0.00000 0.00000 -0.10752 0.00000 0.00000 0.00000 0.21503 0.00000 0.00000 0.21503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.19462 *10**21 V / m**2 V20 TOT/SRF= -1.90060 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09731 0.00000 0.00000 1.09731 0.00000 0.00000 0.00000 1.09731 0.00000 0.00000 1.09731 0.00000 0.00000 0.00000 -2.19462 0.00000 0.00000 -2.19462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43300E+00 :EFG003: EFG = -1.11847 *10**21 V / m**2 V20 TOT/SRF= -0.96863 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55924 0.00000 0.00000 0.55924 0.00000 0.00000 0.00000 0.55924 0.00000 0.00000 0.55924 0.00000 0.00000 0.00000 -1.11847 0.00000 0.00000 -1.11847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.893 0.000 0.000 99.893 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.964 0.000 0.000 -132.964 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126304E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126304E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221913E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221913E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885380E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885380E-02 :DEN : DENSITY INTEGRALS = -6085.421153 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52175 -0.45950 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02753 0.52175 -0.54928 v5,v5c,v5x -1.21426 -0.45950 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00106 0.69817 -0.69711 v5,v5c,v5x 0.00106 0.69817 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991723 -5.0991376 -3.5004509 -3.5004509 -3.4943547 :EIG00006: -3.4943547 -3.4924942 -3.4911586 -2.6569486 -2.6569486 :EIG00011: -2.6567296 -2.6567296 -2.6544403 -2.6541471 -1.2934594 :EIG00016: -1.2932750 -1.2927807 -1.2925088 -1.2922577 -1.2922577 :EIG00021: -1.2919127 -1.2919127 -1.2913376 -1.2912812 -0.3412147 :EIG00026: -0.1913480 0.0510230 0.1602137 0.2194523 0.2194523 :EIG00031: 0.2361195 0.3185642 0.3266211 0.3266211 0.3346189 :EIG00036: 0.3932214 0.4071136 0.4071136 0.4352884 0.5387231 :EIG00041: 0.6562595 0.6797073 0.6797073 0.7232355 0.7355154 :EIG00046: 0.8018069 0.8206268 0.8206268 0.9997507 1.0035984 :EIG00051: 1.0963918 1.1740477 1.1740477 1.2266020 1.2309609 :EIG00056: 1.3162786 1.3192123 1.3192123 1.5213067 1.5213067 :EIG00061: 1.5232987 1.5232987 1.5713273 1.6141905 1.6514698 :EIG00066: 1.6514698 1.6727395 1.7210870 1.7273192 1.8539602 :EIG00071: 1.9640946 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181750 0.243847 2.00000000 :BAN00031: 31 0.222159 0.268594 2.00000000 :BAN00032: 32 0.235675 0.334008 2.00000000 :BAN00033: 33 0.265334 0.334008 2.00000000 :BAN00034: 34 0.273320 0.347952 2.00000000 :BAN00035: 35 0.287620 0.376345 2.00000000 :BAN00036: 36 0.298896 0.393226 1.93041272 :BAN00037: 37 0.338422 0.422811 1.89655557 :BAN00038: 38 0.338830 0.429553 1.87044258 :BAN00039: 39 0.369177 0.524229 0.19720108 :BAN00040: 40 0.369742 0.554632 0.10538805 :BAN00041: 41 0.439691 0.662221 0.00000000 :BAN00042: 42 0.439732 0.679737 0.00000000 :BAN00043: 43 0.601474 0.820746 0.00000000 :BAN00044: 44 0.605692 0.839658 0.00000000 :BAN00045: 45 0.631549 0.911734 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88745 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234595 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5089 6.2500 0.0254 2.1571 4.3518 0.0000 1.3194 1.2579 1.2120 2.4607 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1600 -0.2520 6.0943 -3.4398 0.0151 -0.5020 0.0044 -0.6588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2842 0.1780 0.4146 0.2125 6.2349 0.3247 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.145040 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124431 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9774 0.0093 0.3881 0.7450 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6394 -0.2160 0.0746 -0.2026 9.9193 -1.2920 0.0002 -2.0387 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1381 1.0586 0.2166 0.0580 0.3045 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.189097 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878466 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7894 6.0414 -2.6362 0.0087 -0.2613 0.0015 -0.4317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2421 0.1889 0.3353 0.2218 0.0986 0.2560 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.118740 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315789846 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3187963935 = 26.1823520406 sum_i Sigma_oo(i)*n(i)/2= 81.9721125667 *n/2= 82.0247402552 :EORB -0.691761049112 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397442380 Ry :2S 001: 2S -59.323993950 Ry :2PP001: 2P* -51.025999764 Ry :2P 001: 2P -50.108593991 Ry :3S 001: 3S -5.989710509 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.079 0.000 0.000 -84.079 :1S 002: 1S -804.518728373 Ry :2S 002: 2S -99.917555705 Ry :2PP002: 2P* -88.775861323 Ry :2P 002: 2P -86.433329500 Ry :3S 002: 3S -11.515510896 Ry :3PP002: 3P* -7.843043408 Ry :3P 002: 3P -7.528796482 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.650 0.000 0.000 44.650 :1S 003: 1S -91.802954525 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062715 0.000000 14883.189101 14889.251816 :RTO002: 2 27.395897 0.000000 31233.444440 31260.840337 :RTO003: 3 71.057422 0.000000 1081.934375 1152.991797 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5249490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232287 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5288444 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231011 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784592 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002376 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002907 :DIS : CHARGE DISTANCE ( 0.0005267 for atom 1 spin 1) 0.0003517 :BIG check (qbig,qrms,qtot) 0.176D-03 0.264D-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 5.42043 DISTAN 0.0001659 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0001320 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.525D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 0.6289 Expected 0.2930 Next 0.9834 All 0.2476 :INFO : Bounds 0.109D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 5.245 RED 0.629 PRED 0.293 NEXT 0.983 :INFO : DMIXM and Projections 0.102D+00 0.983D+00 :DIRP : |BROYD|= 0.651D-03 |PRATT|= 0.377D-03 ANGLE= 20.3 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.762D-03 ANGLE= 31.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5288259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340130 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231011 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784730 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437667 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.814 0.000 0.000 15.814 partial forces :FOR003: 3.ATOM 88.314 0.000 0.000 -88.314 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.814 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.314 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.814000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.314000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42234E+00 :EFG001: EFG = 0.20813 *10**21 V / m**2 V20 TOT/SRF= 0.18025 0.02189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10406 0.00000 0.00000 -0.10406 0.00000 0.00000 0.00000 -0.10406 0.00000 0.00000 -0.10406 0.00000 0.00000 0.00000 0.20813 0.00000 0.00000 0.20813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.19247 *10**21 V / m**2 V20 TOT/SRF= -1.89874 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09624 0.00000 0.00000 1.09624 0.00000 0.00000 0.00000 1.09624 0.00000 0.00000 1.09624 0.00000 0.00000 0.00000 -2.19247 0.00000 0.00000 -2.19247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43300E+00 :EFG003: EFG = -1.11937 *10**21 V / m**2 V20 TOT/SRF= -0.96941 -0.02384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55969 0.00000 0.00000 0.55969 0.00000 0.00000 0.00000 0.55969 0.00000 0.00000 0.55969 0.00000 0.00000 0.00000 -1.11937 0.00000 0.00000 -1.11937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.497 0.000 0.000 99.497 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.848 0.000 0.000 -132.848 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125363E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222344E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222344E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884611E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884611E-02 :DEN : DENSITY INTEGRALS = -6085.421093 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52177 -0.45953 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02752 0.52177 -0.54929 v5,v5c,v5x -1.21429 -0.45953 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00107 0.69817 -0.69711 v5,v5c,v5x 0.00107 0.69817 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991392 -5.0991044 -3.5004693 -3.5004693 -3.4943732 :EIG00006: -3.4943732 -3.4925093 -3.4911737 -2.6569137 -2.6569137 :EIG00011: -2.6566947 -2.6566947 -2.6544054 -2.6541122 -1.2934589 :EIG00016: -1.2932745 -1.2927807 -1.2925088 -1.2922591 -1.2922591 :EIG00021: -1.2919141 -1.2919141 -1.2913395 -1.2912831 -0.3412168 :EIG00026: -0.1913482 0.0510213 0.1601998 0.2194418 0.2194418 :EIG00031: 0.2361028 0.3185554 0.3266118 0.3266118 0.3346079 :EIG00036: 0.3932028 0.4071074 0.4071074 0.4352715 0.5387268 :EIG00041: 0.6562581 0.6797064 0.6797064 0.7232355 0.7355088 :EIG00046: 0.8018079 0.8206280 0.8206280 0.9997507 1.0035988 :EIG00051: 1.0963913 1.1740469 1.1740469 1.2266085 1.2309619 :EIG00056: 1.3162824 1.3192128 1.3192128 1.5213072 1.5213072 :EIG00061: 1.5233018 1.5233018 1.5713270 1.6141851 1.6514709 :EIG00066: 1.6514709 1.6727405 1.7210828 1.7273171 1.8539630 :EIG00071: 1.9640953 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181741 0.243838 2.00000000 :BAN00031: 31 0.222153 0.268581 2.00000000 :BAN00032: 32 0.235667 0.333996 2.00000000 :BAN00033: 33 0.265325 0.333996 2.00000000 :BAN00034: 34 0.273309 0.347938 2.00000000 :BAN00035: 35 0.287607 0.376337 2.00000000 :BAN00036: 36 0.298893 0.393207 1.93041508 :BAN00037: 37 0.338406 0.422804 1.89657684 :BAN00038: 38 0.338813 0.429547 1.87047351 :BAN00039: 39 0.369162 0.524225 0.19716523 :BAN00040: 40 0.369728 0.554630 0.10536934 :BAN00041: 41 0.439681 0.662220 0.00000000 :BAN00042: 42 0.439722 0.679736 0.00000000 :BAN00043: 43 0.601472 0.820748 0.00000000 :BAN00044: 44 0.605692 0.839658 0.00000000 :BAN00045: 45 0.631547 0.911732 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88743 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236496 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2522 0.0254 2.1569 4.3518 0.0000 1.3191 1.2641 1.2127 2.4563 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1649 -0.2507 6.0964 -3.4387 0.0147 -0.5105 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2792 0.1794 0.4123 0.2128 6.2375 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.415396 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124205 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6238 -0.2167 0.0790 -0.2018 9.9194 -1.2920 0.0002 -2.0327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3786 0.1366 1.0540 0.2172 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.156426 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877980 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1382 -4.7822 6.0406 -2.6365 0.0086 -0.2626 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2386 0.1904 0.3359 0.2215 0.0986 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117245 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316514466 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3707992799 = 26.1889482512 sum_i Sigma_oo(i)*n(i)/2= 82.0136862298 *n/2= 82.0502525364 :EORB -0.68786700164 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397459002 Ry :2S 001: 2S -59.324008179 Ry :2PP001: 2P* -51.026014348 Ry :2P 001: 2P -50.108608544 Ry :3S 001: 3S -5.989728062 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.784 0.000 0.000 -83.784 :1S 002: 1S -804.518733463 Ry :2S 002: 2S -99.917561580 Ry :2PP002: 2P* -88.775867291 Ry :2P 002: 2P -86.433335459 Ry :3S 002: 3S -11.515511592 Ry :3PP002: 3P* -7.843044104 Ry :3P 002: 3P -7.528797097 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.590 0.000 0.000 44.590 :1S 003: 1S -91.802875981 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061892 0.000000 14883.188507 14889.250399 :RTO002: 2 27.393440 0.000000 31233.445352 31260.838792 :RTO003: 3 71.055157 0.000000 1081.934344 1152.989501 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5225707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2358661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230032 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779801 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5288259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340130 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231011 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784730 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005437 :DIS : CHARGE DISTANCE ( 0.0014379 for atom 1 spin 1) 0.0007438 :BIG check (qbig,qrms,qtot) 0.479D-03 0.636D-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 5.42060 DISTAN 0.0002524 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0004735 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.510D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 2.7550 Expected 0.9834 Next 0.3029 All 3.2223 :INFO : Bounds 0.508D-01 0.200D+00 0.330D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 5.103 RED 2.755 PRED 0.983 NEXT 0.303 :INFO : DMIXM and Projections 0.508D-01 0.303D+00 :DIRP : |BROYD|= 0.283D-03 |PRATT|= 0.279D-03 ANGLE= 107.0 DEGREES :DIRB : |BROYD|= 0.539D-03 |PRATT|= 0.122D-02 ANGLE= 98.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5288106 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231107 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784561 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.713 0.000 0.000 15.713 partial forces :FOR003: 3.ATOM 88.258 0.000 0.000 -88.258 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.713 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.258 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.713000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.258000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42235E+00 :EFG001: EFG = 0.21217 *10**21 V / m**2 V20 TOT/SRF= 0.18374 0.02193 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10608 0.00000 0.00000 -0.10608 0.00000 0.00000 0.00000 -0.10608 0.00000 0.00000 -0.10608 0.00000 0.00000 0.00000 0.21217 0.00000 0.00000 0.21217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.19396 *10**21 V / m**2 V20 TOT/SRF= -1.90002 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09698 0.00000 0.00000 1.09698 0.00000 0.00000 0.00000 1.09698 0.00000 0.00000 1.09698 0.00000 0.00000 0.00000 -2.19396 0.00000 0.00000 -2.19396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.11897 *10**21 V / m**2 V20 TOT/SRF= -0.96906 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55949 0.00000 0.00000 0.55949 0.00000 0.00000 0.00000 0.55949 0.00000 0.00000 0.55949 0.00000 0.00000 0.00000 -1.11897 0.00000 0.00000 -1.11897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.683 0.000 0.000 99.683 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.915 0.000 0.000 -132.915 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125848E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125848E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222158E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222158E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885010E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885010E-02 :DEN : DENSITY INTEGRALS = -6085.421864 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52175 -0.45950 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02753 0.52175 -0.54928 v5,v5c,v5x -1.21426 -0.45950 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00107 0.69817 -0.69711 v5,v5c,v5x 0.00107 0.69817 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991589 -5.0991241 -3.5004427 -3.5004427 -3.4943465 :EIG00006: -3.4943465 -3.4924897 -3.4911541 -2.6569339 -2.6569339 :EIG00011: -2.6567148 -2.6567148 -2.6544251 -2.6541319 -1.2934574 :EIG00016: -1.2932730 -1.2927790 -1.2925071 -1.2922559 -1.2922559 :EIG00021: -1.2919109 -1.2919109 -1.2913359 -1.2912795 -0.3412128 :EIG00026: -0.1913458 0.0510253 0.1602181 0.2194566 0.2194566 :EIG00031: 0.2361273 0.3185678 0.3266256 0.3266256 0.3346223 :EIG00036: 0.3932290 0.4071168 0.4071168 0.4352977 0.5387251 :EIG00041: 0.6562599 0.6797106 0.6797106 0.7232357 0.7355188 :EIG00046: 0.8018053 0.8206283 0.8206283 0.9997520 1.0035990 :EIG00051: 1.0963930 1.1740483 1.1740483 1.2266031 1.2309617 :EIG00056: 1.3162797 1.3192136 1.3192136 1.5213070 1.5213070 :EIG00061: 1.5233006 1.5233006 1.5713276 1.6141912 1.6514711 :EIG00066: 1.6514711 1.6727390 1.7210902 1.7273190 1.8539615 :EIG00071: 1.9640952 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181752 0.243851 2.00000000 :BAN00031: 31 0.222163 0.268599 2.00000000 :BAN00032: 32 0.235677 0.334013 2.00000000 :BAN00033: 33 0.265337 0.334013 2.00000000 :BAN00034: 34 0.273324 0.347957 2.00000000 :BAN00035: 35 0.287626 0.376348 2.00000000 :BAN00036: 36 0.298899 0.393233 1.93041274 :BAN00037: 37 0.338427 0.422813 1.89654835 :BAN00038: 38 0.338836 0.429556 1.87043099 :BAN00039: 39 0.369182 0.524232 0.19721396 :BAN00040: 40 0.369748 0.554635 0.10539397 :BAN00041: 41 0.439696 0.662222 0.00000000 :BAN00042: 42 0.439737 0.679740 0.00000000 :BAN00043: 43 0.601476 0.820747 0.00000000 :BAN00044: 44 0.605694 0.839659 0.00000000 :BAN00045: 45 0.631552 0.911736 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88745 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2520 0.0254 2.1569 4.3518 0.0000 1.3191 1.2641 1.2127 2.4562 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1648 -0.2507 6.0964 -3.4386 0.0147 -0.5105 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2792 0.1794 0.4123 0.2128 6.2373 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.413500 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124240 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6238 -0.2167 0.0790 -0.2018 9.9194 -1.2920 0.0002 -2.0328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3786 0.1366 1.0541 0.2172 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.155982 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878025 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1382 -4.7822 6.0406 -2.6365 0.0086 -0.2626 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2386 0.1904 0.3359 0.2215 0.0986 0.2560 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.117318 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316140013 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3707992799 = 26.1889482512 sum_i Sigma_oo(i)*n(i)/2= 82.0136862298 *n/2= 82.0502525364 :EORB -0.68786700164 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397435659 Ry :2S 001: 2S -59.323984550 Ry :2PP001: 2P* -51.025990727 Ry :2P 001: 2P -50.108584923 Ry :3S 001: 3S -5.989703430 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.911 0.000 0.000 -83.911 :1S 002: 1S -804.518737730 Ry :2S 002: 2S -99.917563104 Ry :2PP002: 2P* -88.775869240 Ry :2P 002: 2P -86.433337353 Ry :3S 002: 3S -11.515509223 Ry :3PP002: 3P* -7.843041700 Ry :3P 002: 3P -7.528794636 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.620 0.000 0.000 44.620 :1S 003: 1S -91.802907427 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061828 0.000000 14883.188768 14889.250597 :RTO002: 2 27.393456 0.000000 31233.445106 31260.838562 :RTO003: 3 71.056030 0.000000 1081.934340 1152.990370 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5227617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2356912 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230375 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5288106 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231107 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784561 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012970 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002408 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005095 :DIS : CHARGE DISTANCE ( 0.0012970 for atom 1 spin 1) 0.0006825 :BIG check (qbig,qrms,qtot) 0.432D-03 0.577D-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 5.42055 DISTAN 0.0002532 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0004553 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 0.9826 Expected 0.3029 Next 0.1940 All 0.9638 :INFO : Bounds 0.528D-01 0.200D+00 0.515D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.956 RED 0.983 PRED 0.303 NEXT 0.194 :INFO : DMIXM and Projections 0.528D-01 0.194D+00 :DIRP : |BROYD|= 0.222D-02 |PRATT|= 0.282D-03 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.428D-02 |PRATT|= 0.122D-02 ANGLE= 100.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5287707 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340114 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785342 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.772 0.000 0.000 15.772 partial forces :FOR003: 3.ATOM 88.295 0.000 0.000 -88.295 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.772 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.295 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.772000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.295000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42231E+00 :EFG001: EFG = 0.17949 *10**21 V / m**2 V20 TOT/SRF= 0.15544 0.02176 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08974 0.00000 0.00000 -0.08974 0.00000 0.00000 0.00000 -0.08974 0.00000 0.00000 -0.08974 0.00000 0.00000 0.00000 0.17949 0.00000 0.00000 0.17949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.18403 *10**21 V / m**2 V20 TOT/SRF= -1.89143 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09202 0.00000 0.00000 1.09202 0.00000 0.00000 0.00000 1.09202 0.00000 0.00000 1.09202 0.00000 0.00000 0.00000 -2.18403 0.00000 0.00000 -2.18403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43303E+00 :EFG003: EFG = -1.12199 *10**21 V / m**2 V20 TOT/SRF= -0.97167 -0.02377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56099 0.00000 0.00000 0.56099 0.00000 0.00000 0.00000 0.56099 0.00000 0.00000 0.56099 0.00000 0.00000 0.00000 -1.12199 0.00000 0.00000 -1.12199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.304 0.000 0.000 98.304 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.533 0.000 0.000 -132.533 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122673E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223942E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223942E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881789E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881789E-02 :DEN : DENSITY INTEGRALS = -6085.421267 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52183 -0.45964 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02749 0.52183 -0.54932 v5,v5c,v5x -1.21440 -0.45964 -0.75476 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00108 0.69817 -0.69709 v5,v5c,v5x 0.00108 0.69817 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990499 -5.0990151 -3.5005169 -3.5005169 -3.4944207 :EIG00006: -3.4944207 -3.4925153 -3.4911796 -2.6568207 -2.6568207 :EIG00011: -2.6566016 -2.6566016 -2.6543144 -2.6540212 -1.2934651 :EIG00016: -1.2932807 -1.2927883 -1.2925165 -1.2922748 -1.2922748 :EIG00021: -1.2919298 -1.2919298 -1.2913580 -1.2913016 -0.3412305 :EIG00026: -0.1913552 0.0510104 0.1601482 0.2194216 0.2194216 :EIG00031: 0.2360491 0.3185496 0.3265938 0.3265938 0.3345986 :EIG00036: 0.3931454 0.4070951 0.4070951 0.4352228 0.5387340 :EIG00041: 0.6562484 0.6797114 0.6797114 0.7232472 0.7354836 :EIG00046: 0.8018206 0.8206290 0.8206290 0.9997524 1.0035990 :EIG00051: 1.0963945 1.1740430 1.1740430 1.2266346 1.2309585 :EIG00056: 1.3162971 1.3192135 1.3192135 1.5213101 1.5213101 :EIG00061: 1.5233092 1.5233092 1.5713219 1.6141621 1.6514789 :EIG00066: 1.6514789 1.6727522 1.7210698 1.7273087 1.8539686 :EIG00071: 1.9641023 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181707 0.243813 2.00000000 :BAN00031: 31 0.222143 0.268552 2.00000000 :BAN00032: 32 0.235644 0.333975 2.00000000 :BAN00033: 33 0.265297 0.333975 2.00000000 :BAN00034: 34 0.273282 0.347918 2.00000000 :BAN00035: 35 0.287577 0.376323 2.00000000 :BAN00036: 36 0.298889 0.393150 1.93043056 :BAN00037: 37 0.338366 0.422789 1.89666571 :BAN00038: 38 0.338768 0.429529 1.87061281 :BAN00039: 39 0.369138 0.524219 0.19697150 :BAN00040: 40 0.369704 0.554621 0.10531941 :BAN00041: 41 0.439667 0.662211 0.00000000 :BAN00042: 42 0.439708 0.679741 0.00000000 :BAN00043: 43 0.601476 0.820757 0.00000000 :BAN00044: 44 0.605702 0.839660 0.00000000 :BAN00045: 45 0.631545 0.911720 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88740 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2525 0.0254 2.1569 4.3518 0.0000 1.3190 1.2644 1.2128 2.4562 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1649 -0.2507 6.0964 -3.4387 0.0147 -0.5105 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2792 0.1794 0.4123 0.2128 6.2377 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.428808 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124172 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6238 -0.2167 0.0790 -0.2018 9.9194 -1.2920 0.0002 -2.0326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3786 0.1366 1.0540 0.2172 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.158567 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1382 -4.7822 6.0406 -2.6364 0.0086 -0.2626 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2386 0.1904 0.3358 0.2215 0.0986 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117087 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316328544 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3707992799 = 26.1889482512 sum_i Sigma_oo(i)*n(i)/2= 82.0136862298 *n/2= 82.0502525364 :EORB -0.68786700164 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397494849 Ry :2S 001: 2S -59.324023184 Ry :2PP001: 2P* -51.026031873 Ry :2P 001: 2P -50.108625855 Ry :3S 001: 3S -5.989760811 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.906 0.000 0.000 -82.906 :1S 002: 1S -804.518727710 Ry :2S 002: 2S -99.917567865 Ry :2PP002: 2P* -88.775872085 Ry :2P 002: 2P -86.433340451 Ry :3S 002: 3S -11.515523232 Ry :3PP002: 3P* -7.843055842 Ry :3P 002: 3P -7.528808891 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.410 0.000 0.000 44.410 :1S 003: 1S -91.802696865 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062163 0.000000 14883.186345 14889.248508 :RTO002: 2 27.393750 0.000000 31233.447804 31260.841554 :RTO003: 3 71.051250 0.000000 1081.934383 1152.985633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5222551 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2361605 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229693 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8778774 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5287707 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340114 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785342 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015988 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001947 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006341 :DIS : CHARGE DISTANCE ( 0.0015988 for atom 1 spin 1) 0.0008092 :BIG check (qbig,qrms,qtot) 0.533D-03 0.707D-03 0.809D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42109 DISTAN 0.0002616 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005319 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 1.1027 Expected 0.1940 Next 0.1550 All 1.1615 :INFO : Bounds 0.454D-01 0.200D+00 0.645D+00 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 4.856 RED 1.103 PRED 0.194 NEXT 0.155 :INFO : DMIXM and Projections 0.454D-01 0.155D+00 :DIRP : |BROYD|= 0.479D-03 |PRATT|= 0.246D-03 ANGLE= 102.8 DEGREES :DIRB : |BROYD|= 0.965D-03 |PRATT|= 0.122D-02 ANGLE= 107.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5287819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340052 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230478 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785561 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434681 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.398 0.000 0.000 15.398 partial forces :FOR003: 3.ATOM 88.123 0.000 0.000 -88.123 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.398 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.123 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.398000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.123000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42230E+00 :EFG001: EFG = 0.16695 *10**21 V / m**2 V20 TOT/SRF= 0.14458 0.02169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08348 0.00000 0.00000 -0.08348 0.00000 0.00000 0.00000 -0.08348 0.00000 0.00000 -0.08348 0.00000 0.00000 0.00000 0.16695 0.00000 0.00000 0.16695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.18240 *10**21 V / m**2 V20 TOT/SRF= -1.89002 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09120 0.00000 0.00000 1.09120 0.00000 0.00000 0.00000 1.09120 0.00000 0.00000 1.09120 0.00000 0.00000 0.00000 -2.18240 0.00000 0.00000 -2.18240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43304E+00 :EFG003: EFG = -1.12257 *10**21 V / m**2 V20 TOT/SRF= -0.97218 -0.02375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56129 0.00000 0.00000 0.56129 0.00000 0.00000 0.00000 0.56129 0.00000 0.00000 0.56129 0.00000 0.00000 0.00000 -1.12257 0.00000 0.00000 -1.12257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.070 0.000 0.000 98.070 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.454 0.000 0.000 -132.454 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121825E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121825E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224108E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224108E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881085E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881085E-02 :DEN : DENSITY INTEGRALS = -6085.420558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52185 -0.45970 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02747 0.52185 -0.54933 v5,v5c,v5x -1.21445 -0.45970 -0.75475 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00108 0.69816 -0.69708 v5,v5c,v5x 0.00108 0.69816 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990434 -5.0990086 -3.5005439 -3.5005439 -3.4944477 :EIG00006: -3.4944477 -3.4925070 -3.4911713 -2.6568150 -2.6568150 :EIG00011: -2.6565960 -2.6565960 -2.6543097 -2.6540165 -1.2934697 :EIG00016: -1.2932853 -1.2927934 -1.2925216 -1.2922827 -1.2922827 :EIG00021: -1.2919377 -1.2919377 -1.2913667 -1.2913103 -0.3412368 :EIG00026: -0.1913589 0.0510042 0.1601228 0.2194147 0.2194147 :EIG00031: 0.2360183 0.3185520 0.3265871 0.3265871 0.3346013 :EIG00036: 0.3931135 0.4070901 0.4070901 0.4351922 0.5387349 :EIG00041: 0.6562443 0.6797127 0.6797127 0.7232543 0.7354699 :EIG00046: 0.8018300 0.8206266 0.8206266 0.9997529 1.0035973 :EIG00051: 1.0963957 1.1740410 1.1740410 1.2266432 1.2309565 :EIG00056: 1.3163023 1.3192125 1.3192125 1.5213107 1.5213107 :EIG00061: 1.5233092 1.5233092 1.5713197 1.6141534 1.6514811 :EIG00066: 1.6514811 1.6727595 1.7210613 1.7273070 1.8539693 :EIG00071: 1.9641052 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181692 0.243803 2.00000000 :BAN00031: 31 0.222139 0.268541 2.00000000 :BAN00032: 32 0.235635 0.333967 2.00000000 :BAN00033: 33 0.265285 0.333967 2.00000000 :BAN00034: 34 0.273271 0.347913 2.00000000 :BAN00035: 35 0.287564 0.376320 2.00000000 :BAN00036: 36 0.298886 0.393118 1.93043850 :BAN00037: 37 0.338349 0.422782 1.89671748 :BAN00038: 38 0.338747 0.429521 1.87069790 :BAN00039: 39 0.369131 0.524217 0.19685297 :BAN00040: 40 0.369697 0.554614 0.10529314 :BAN00041: 41 0.439660 0.662206 0.00000000 :BAN00042: 42 0.439702 0.679742 0.00000000 :BAN00043: 43 0.601477 0.820761 0.00000000 :BAN00044: 44 0.605706 0.839659 0.00000000 :BAN00045: 45 0.631540 0.911714 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88738 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2526 0.0254 2.1569 4.3519 0.0000 1.3190 1.2646 1.2128 2.4561 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1649 -0.2507 6.0964 -3.4387 0.0147 -0.5105 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2792 0.1794 0.4123 0.2128 6.2378 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.439834 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6238 -0.2167 0.0790 -0.2018 9.9194 -1.2921 0.0002 -2.0326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3786 0.1366 1.0540 0.2172 0.0579 0.3047 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.159528 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877837 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1072 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1382 -4.7822 6.0406 -2.6364 0.0086 -0.2626 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2385 0.1904 0.3358 0.2215 0.0986 0.2559 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117023 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316840803 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3707992799 = 26.1889482512 sum_i Sigma_oo(i)*n(i)/2= 82.0136862298 *n/2= 82.0502525364 :EORB -0.68786700164 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397498120 Ry :2S 001: 2S -59.324026714 Ry :2PP001: 2P* -51.026035260 Ry :2P 001: 2P -50.108629258 Ry :3S 001: 3S -5.989775651 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.727 0.000 0.000 -82.727 :1S 002: 1S -804.518720993 Ry :2S 002: 2S -99.917566320 Ry :2PP002: 2P* -88.775869714 Ry :2P 002: 2P -86.433338186 Ry :3S 002: 3S -11.515529643 Ry :3PP002: 3P* -7.843062309 Ry :3P 002: 3P -7.528815470 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.361 0.000 0.000 44.361 :1S 003: 1S -91.802710220 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062264 0.000000 14883.185670 14889.247934 :RTO002: 2 27.393895 0.000000 31233.448192 31260.842087 :RTO003: 3 71.051022 0.000000 1081.934484 1152.985505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5221217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2362791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229577 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8778371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5287819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340052 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230478 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785561 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016811 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001918 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006857 :DIS : CHARGE DISTANCE ( 0.0016811 for atom 1 spin 1) 0.0008529 :BIG check (qbig,qrms,qtot) 0.560D-03 0.745D-03 0.853D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42119 DISTAN 0.0002752 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005557 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 1.0484 Expected 0.1550 Next 0.1468 All 1.0451 :INFO : Bounds 0.435D-01 0.200D+00 0.681D+00 0.435D-01 :DIRM : MEMORY 8/8 RESCALE 4.759 RED 1.048 PRED 0.155 NEXT 0.147 :INFO : DMIXM and Projections 0.435D-01 0.147D+00 :DIRP : |BROYD|= 0.292D-03 |PRATT|= 0.243D-03 ANGLE= 112.6 DEGREES :DIRB : |BROYD|= 0.638D-03 |PRATT|= 0.122D-02 ANGLE= 110.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5287948 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340005 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230302 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434709 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.343 0.000 0.000 15.343 partial forces :FOR003: 3.ATOM 88.093 0.000 0.000 -88.093 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.343 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.093 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.343000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.093000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42229E+00 :EFG001: EFG = 0.15789 *10**21 V / m**2 V20 TOT/SRF= 0.13674 0.02163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07895 0.00000 0.00000 -0.07895 0.00000 0.00000 0.00000 -0.07895 0.00000 0.00000 -0.07895 0.00000 0.00000 0.00000 0.15789 0.00000 0.00000 0.15789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.18148 *10**21 V / m**2 V20 TOT/SRF= -1.88922 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09074 0.00000 0.00000 1.09074 0.00000 0.00000 0.00000 1.09074 0.00000 0.00000 1.09074 0.00000 0.00000 0.00000 -2.18148 0.00000 0.00000 -2.18148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43305E+00 :EFG003: EFG = -1.12288 *10**21 V / m**2 V20 TOT/SRF= -0.97244 -0.02373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56144 0.00000 0.00000 0.56144 0.00000 0.00000 0.00000 0.56144 0.00000 0.00000 0.56144 0.00000 0.00000 0.00000 -1.12288 0.00000 0.00000 -1.12288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.938 0.000 0.000 97.938 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.409 0.000 0.000 -132.409 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121298E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224155E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224155E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880639E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880639E-02 :DEN : DENSITY INTEGRALS = -6085.419993 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52187 -0.45974 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02746 0.52187 -0.54933 v5,v5c,v5x -1.21448 -0.45974 -0.75475 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00108 0.69816 -0.69708 v5,v5c,v5x 0.00108 0.69816 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990409 -5.0990061 -3.5005636 -3.5005636 -3.4944674 :EIG00006: -3.4944674 -3.4924981 -3.4911624 -2.6568133 -2.6568133 :EIG00011: -2.6565942 -2.6565942 -2.6543088 -2.6540155 -1.2934740 :EIG00016: -1.2932896 -1.2927980 -1.2925261 -1.2922893 -1.2922893 :EIG00021: -1.2919442 -1.2919442 -1.2913738 -1.2913175 -0.3412418 :EIG00026: -0.1913621 0.0509993 0.1601038 0.2194103 0.2194103 :EIG00031: 0.2359953 0.3185552 0.3265827 0.3265827 0.3346051 :EIG00036: 0.3930898 0.4070868 0.4070868 0.4351693 0.5387352 :EIG00041: 0.6562410 0.6797138 0.6797138 0.7232602 0.7354595 :EIG00046: 0.8018375 0.8206244 0.8206244 0.9997534 1.0035961 :EIG00051: 1.0963968 1.1740394 1.1740394 1.2266492 1.2309547 :EIG00056: 1.3163058 1.3192116 1.3192116 1.5213111 1.5213111 :EIG00061: 1.5233087 1.5233087 1.5713179 1.6141470 1.6514828 :EIG00066: 1.6514828 1.6727654 1.7210549 1.7273060 1.8539695 :EIG00071: 1.9641074 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181681 0.243795 2.00000000 :BAN00031: 31 0.222137 0.268532 2.00000000 :BAN00032: 32 0.235629 0.333962 2.00000000 :BAN00033: 33 0.265277 0.333962 2.00000000 :BAN00034: 34 0.273263 0.347911 2.00000000 :BAN00035: 35 0.287556 0.376319 2.00000000 :BAN00036: 36 0.298883 0.393094 1.93044493 :BAN00037: 37 0.338338 0.422777 1.89675707 :BAN00038: 38 0.338732 0.429516 1.87076335 :BAN00039: 39 0.369127 0.524215 0.19676056 :BAN00040: 40 0.369693 0.554609 0.10527408 :BAN00041: 41 0.439656 0.662203 0.00000000 :BAN00042: 42 0.439698 0.679743 0.00000000 :BAN00043: 43 0.601478 0.820763 0.00000000 :BAN00044: 44 0.605709 0.839658 0.00000000 :BAN00045: 45 0.631537 0.911710 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88737 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2526 0.0254 2.1569 4.3519 0.0000 1.3190 1.2647 1.2129 2.4560 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1649 -0.2507 6.0964 -3.4387 0.0147 -0.5105 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2792 0.1793 0.4123 0.2128 6.2379 0.3245 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.448773 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124155 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6238 -0.2167 0.0790 -0.2018 9.9194 -1.2921 0.0002 -2.0325 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3787 0.1366 1.0540 0.2171 0.0579 0.3047 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.160270 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877808 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1072 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1382 -4.7822 6.0406 -2.6364 0.0086 -0.2627 0.0015 -0.4362 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2385 0.1904 0.3358 0.2215 0.0986 0.2559 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.116978 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.317253958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3707992799 = 26.1889482512 sum_i Sigma_oo(i)*n(i)/2= 82.0136862298 *n/2= 82.0502525364 :EORB -0.68786700164 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397499801 Ry :2S 001: 2S -59.324028519 Ry :2PP001: 2P* -51.026036956 Ry :2P 001: 2P -50.108630966 Ry :3S 001: 3S -5.989785500 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.627 0.000 0.000 -82.627 :1S 002: 1S -804.518714928 Ry :2S 002: 2S -99.917564422 Ry :2PP002: 2P* -88.775867113 Ry :2P 002: 2P -86.433335674 Ry :3S 002: 3S -11.515535200 Ry :3PP002: 3P* -7.843067908 Ry :3P 002: 3P -7.528821174 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.331 0.000 0.000 44.331 :1S 003: 1S -91.802727261 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062338 0.000000 14883.185241 14889.247579 :RTO002: 2 27.394023 0.000000 31233.448347 31260.842370 :RTO003: 3 71.050958 0.000000 1081.934560 1152.985518 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5220317 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2363576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8778083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5287948 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340005 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230302 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785719 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017345 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001941 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007250 :DIS : CHARGE DISTANCE ( 0.0017345 for atom 1 spin 1) 0.0008845 :BIG check (qbig,qrms,qtot) 0.578D-03 0.772D-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 5.42124 DISTAN 0.0002869 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005729 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 1.0367 Expected 0.1468 Next 0.1215 All 1.0313 :INFO : Bounds 0.421D-01 0.200D+00 0.823D+00 0.421D-01 :DIRM : MEMORY 8/8 RESCALE 4.666 RED 1.037 PRED 0.147 NEXT 0.122 :INFO : DMIXM and Projections 0.421D-01 0.122D+00 :DIRP : |BROYD|= 0.401D-03 |PRATT|= 0.240D-03 ANGLE= 54.0 DEGREES :DIRB : |BROYD|= 0.987D-03 |PRATT|= 0.121D-02 ANGLE= 64.5 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5287396 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230742 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785420 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.311 0.000 0.000 15.311 partial forces :FOR003: 3.ATOM 88.078 0.000 0.000 -88.078 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.311 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.078 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.311000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.078000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42232E+00 :EFG001: EFG = 0.16636 *10**21 V / m**2 V20 TOT/SRF= 0.14407 0.02173 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08318 0.00000 0.00000 -0.08318 0.00000 0.00000 0.00000 -0.08318 0.00000 0.00000 -0.08318 0.00000 0.00000 0.00000 0.16636 0.00000 0.00000 0.16636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.18184 *10**21 V / m**2 V20 TOT/SRF= -1.88952 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09092 0.00000 0.00000 1.09092 0.00000 0.00000 0.00000 1.09092 0.00000 0.00000 1.09092 0.00000 0.00000 0.00000 -2.18184 0.00000 0.00000 -2.18184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43303E+00 :EFG003: EFG = -1.12338 *10**21 V / m**2 V20 TOT/SRF= -0.97287 -0.02377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56169 0.00000 0.00000 0.56169 0.00000 0.00000 0.00000 0.56169 0.00000 0.00000 0.56169 0.00000 0.00000 0.00000 -1.12338 0.00000 0.00000 -1.12338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.929 0.000 0.000 97.929 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.388 0.000 0.000 -132.388 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121143E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121143E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224444E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224444E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880914E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880914E-02 :DEN : DENSITY INTEGRALS = -6085.420997 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52185 -0.45967 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02748 0.52185 -0.54933 v5,v5c,v5x -1.21443 -0.45967 -0.75476 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69708 v5,v5c,v5x 0.00109 0.69816 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990654 -5.0990306 -3.5005306 -3.5005306 -3.4944344 :EIG00006: -3.4944344 -3.4925126 -3.4911769 -2.6568378 -2.6568378 :EIG00011: -2.6566188 -2.6566188 -2.6543310 -2.6540378 -1.2934588 :EIG00016: -1.2932744 -1.2927828 -1.2925109 -1.2922705 -1.2922705 :EIG00021: -1.2919255 -1.2919255 -1.2913541 -1.2912977 -0.3412292 :EIG00026: -0.1913514 0.0510096 0.1601369 0.2194195 0.2194195 :EIG00031: 0.2360354 0.3185511 0.3265924 0.3265924 0.3346000 :EIG00036: 0.3931300 0.4070939 0.4070939 0.4352091 0.5387375 :EIG00041: 0.6562477 0.6797153 0.6797153 0.7232504 0.7354792 :EIG00046: 0.8018249 0.8206286 0.8206286 0.9997536 1.0035962 :EIG00051: 1.0963955 1.1740419 1.1740419 1.2266409 1.2309597 :EIG00056: 1.3163030 1.3192144 1.3192144 1.5213099 1.5213099 :EIG00061: 1.5233111 1.5233111 1.5713217 1.6141579 1.6514803 :EIG00066: 1.6514803 1.6727553 1.7210675 1.7273074 1.8539700 :EIG00071: 1.9641042 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181701 0.243810 2.00000000 :BAN00031: 31 0.222143 0.268547 2.00000000 :BAN00032: 32 0.235640 0.333972 2.00000000 :BAN00033: 33 0.265293 0.333972 2.00000000 :BAN00034: 34 0.273278 0.347916 2.00000000 :BAN00035: 35 0.287571 0.376324 2.00000000 :BAN00036: 36 0.298890 0.393134 1.93043384 :BAN00037: 37 0.338358 0.422787 1.89669078 :BAN00038: 38 0.338758 0.429527 1.87065371 :BAN00039: 39 0.369134 0.524220 0.19691723 :BAN00040: 40 0.369700 0.554621 0.10530444 :BAN00041: 41 0.439664 0.662210 0.00000000 :BAN00042: 42 0.439706 0.679745 0.00000000 :BAN00043: 43 0.601476 0.820760 0.00000000 :BAN00044: 44 0.605703 0.839660 0.00000000 :BAN00045: 45 0.631543 0.911721 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88739 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236869 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2525 0.0254 2.1569 4.3519 0.0000 1.3190 1.2645 1.2128 2.4562 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1649 -0.2507 6.0964 -3.4387 0.0147 -0.5105 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2792 0.1794 0.4123 0.2128 6.2378 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.433839 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124143 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6238 -0.2167 0.0790 -0.2018 9.9194 -1.2920 0.0002 -2.0326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3786 0.1366 1.0540 0.2172 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.158793 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877866 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1382 -4.7822 6.0406 -2.6364 0.0086 -0.2626 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2386 0.1904 0.3358 0.2215 0.0986 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117067 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316682542 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3707992799 = 26.1889482512 sum_i Sigma_oo(i)*n(i)/2= 82.0136862298 *n/2= 82.0502525364 :EORB -0.68786700164 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397470751 Ry :2S 001: 2S -59.324010542 Ry :2PP001: 2P* -51.026017730 Ry :2P 001: 2P -50.108611848 Ry :3S 001: 3S -5.989769088 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.588 0.000 0.000 -82.588 :1S 002: 1S -804.518734960 Ry :2S 002: 2S -99.917573372 Ry :2PP002: 2P* -88.775878180 Ry :2P 002: 2P -86.433346475 Ry :3S 002: 3S -11.515518050 Ry :3PP002: 3P* -7.843050701 Ry :3P 002: 3P -7.528803612 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.326 0.000 0.000 44.326 :1S 003: 1S -91.802741222 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062217 0.000000 14883.185137 14889.247354 :RTO002: 2 27.393671 0.000000 31233.449077 31260.842747 :RTO003: 3 71.051969 0.000000 1081.934550 1152.986519 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5221785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2362389 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8778660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5287396 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230742 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785420 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016664 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001727 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006435 :DIS : CHARGE DISTANCE ( 0.0016664 for atom 1 spin 1) 0.0008275 :BIG check (qbig,qrms,qtot) 0.555D-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 5.42138 DISTAN 0.0002653 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005449 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 0.9380 Expected 0.1215 Next 0.1231 All 0.9501 :INFO : Bounds 0.444D-01 0.200D+00 0.812D+00 0.444D-01 :DIRM : MEMORY 8/8 RESCALE 4.585 RED 0.938 PRED 0.122 NEXT 0.123 :INFO : DMIXM and Projections 0.444D-01 0.123D+00 :DIRP : |BROYD|= 0.238D-03 |PRATT|= 0.230D-03 ANGLE= 60.3 DEGREES :DIRB : |BROYD|= 0.584D-03 |PRATT|= 0.121D-02 ANGLE= 65.0 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5287074 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340221 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230979 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785263 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434700 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.341 0.000 0.000 15.341 partial forces :FOR003: 3.ATOM 88.062 0.000 0.000 -88.062 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.341 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.062 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.341000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.062000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42234E+00 :EFG001: EFG = 0.17011 *10**21 V / m**2 V20 TOT/SRF= 0.14732 0.02178 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08506 0.00000 0.00000 -0.08506 0.00000 0.00000 0.00000 -0.08506 0.00000 0.00000 -0.08506 0.00000 0.00000 0.00000 0.17011 0.00000 0.00000 0.17011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.18188 *10**21 V / m**2 V20 TOT/SRF= -1.88956 -0.01044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09094 0.00000 0.00000 1.09094 0.00000 0.00000 0.00000 1.09094 0.00000 0.00000 1.09094 0.00000 0.00000 0.00000 -2.18188 0.00000 0.00000 -2.18188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43302E+00 :EFG003: EFG = -1.12371 *10**21 V / m**2 V20 TOT/SRF= -0.97316 -0.02379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56186 0.00000 0.00000 0.56186 0.00000 0.00000 0.00000 0.56186 0.00000 0.00000 0.56186 0.00000 0.00000 0.00000 -1.12371 0.00000 0.00000 -1.12371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.876 0.000 0.000 97.876 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.369 0.000 0.000 -132.369 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120994E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224638E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224638E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881043E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881043E-02 :DEN : DENSITY INTEGRALS = -6085.421614 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52183 -0.45964 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02749 0.52183 -0.54933 v5,v5c,v5x -1.21441 -0.45964 -0.75477 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990797 -5.0990450 -3.5005123 -3.5005123 -3.4944162 :EIG00006: -3.4944162 -3.4925184 -3.4911827 -2.6568524 -2.6568524 :EIG00011: -2.6566333 -2.6566333 -2.6543442 -2.6540510 -1.2934503 :EIG00016: -1.2932659 -1.2927743 -1.2925025 -1.2922602 -1.2922602 :EIG00021: -1.2919152 -1.2919152 -1.2913433 -1.2912869 -0.3412224 :EIG00026: -0.1913455 0.0510154 0.1601546 0.2194249 0.2194249 :EIG00031: 0.2360570 0.3185500 0.3265982 0.3265982 0.3345984 :EIG00036: 0.3931518 0.4070981 0.4070981 0.4352308 0.5387392 :EIG00041: 0.6562512 0.6797167 0.6797167 0.7232457 0.7354899 :EIG00046: 0.8018183 0.8206310 0.8206310 0.9997540 1.0035965 :EIG00051: 1.0963950 1.1740430 1.1740430 1.2266367 1.2309628 :EIG00056: 1.3163015 1.3192161 1.3192161 1.5213092 1.5213092 :EIG00061: 1.5233126 1.5233126 1.5713239 1.6141636 1.6514792 :EIG00066: 1.6514792 1.6727501 1.7210745 1.7273081 1.8539706 :EIG00071: 1.9641028 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181712 0.243818 2.00000000 :BAN00031: 31 0.222147 0.268556 2.00000000 :BAN00032: 32 0.235645 0.333978 2.00000000 :BAN00033: 33 0.265302 0.333978 2.00000000 :BAN00034: 34 0.273286 0.347919 2.00000000 :BAN00035: 35 0.287580 0.376327 2.00000000 :BAN00036: 36 0.298894 0.393156 1.93042830 :BAN00037: 37 0.338370 0.422793 1.89665586 :BAN00038: 38 0.338773 0.429534 1.87059613 :BAN00039: 39 0.369139 0.524224 0.19699887 :BAN00040: 40 0.369705 0.554628 0.10532084 :BAN00041: 41 0.439669 0.662213 0.00000000 :BAN00042: 42 0.439711 0.679746 0.00000000 :BAN00043: 43 0.601475 0.820758 0.00000000 :BAN00044: 44 0.605700 0.839661 0.00000000 :BAN00045: 45 0.631547 0.911728 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88740 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236801 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2525 0.0254 2.1569 4.3518 0.0000 1.3191 1.2644 1.2128 2.4563 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1649 -0.2507 6.0964 -3.4387 0.0147 -0.5105 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2792 0.1794 0.4123 0.2128 6.2378 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.426242 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6238 -0.2167 0.0790 -0.2018 9.9194 -1.2920 0.0002 -2.0326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3786 0.1366 1.0540 0.2172 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.157982 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877898 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1382 -4.7822 6.0406 -2.6364 0.0086 -0.2626 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2386 0.1904 0.3358 0.2215 0.0986 0.2560 0.0131 0.2588 :VZZ003: EFG INSIDE SPHERE 3 = -1.117119 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316369243 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3707992799 = 26.1889482512 sum_i Sigma_oo(i)*n(i)/2= 82.0136862298 *n/2= 82.0502525364 :EORB -0.68786700164 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397450152 Ry :2S 001: 2S -59.323997291 Ry :2PP001: 2P* -51.026003608 Ry :2P 001: 2P -50.108597803 Ry :3S 001: 3S -5.989759205 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.536 0.000 0.000 -82.536 :1S 002: 1S -804.518745893 Ry :2S 002: 2S -99.917578234 Ry :2PP002: 2P* -88.775884204 Ry :2P 002: 2P -86.433352354 Ry :3S 002: 3S -11.515508575 Ry :3PP002: 3P* -7.843041200 Ry :3P 002: 3P -7.528793917 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.320 0.000 0.000 44.320 :1S 003: 1S -91.802752283 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062157 0.000000 14883.185006 14889.247163 :RTO002: 2 27.393484 0.000000 31233.449502 31260.842986 :RTO003: 3 71.052570 0.000000 1081.934553 1152.987123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5222625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2361708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229350 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8778978 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5287074 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340221 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230979 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785263 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016268 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001712 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006009 :DIS : CHARGE DISTANCE ( 0.0016268 for atom 1 spin 1) 0.0007997 :BIG check (qbig,qrms,qtot) 0.542D-03 0.711D-03 0.800D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42147 DISTAN 0.0002543 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005290 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 0.9648 Expected 0.1231 Next 0.0756 All 0.9705 :INFO : Bounds 0.457D-01 0.200D+00 0.132D+01 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 4.511 RED 0.965 PRED 0.123 NEXT 0.076 :INFO : DMIXM and Projections 0.457D-01 0.756D-01 :DIRP : |BROYD|= 0.923D-03 |PRATT|= 0.224D-03 ANGLE= 46.6 DEGREES :DIRB : |BROYD|= 0.297D-02 |PRATT|= 0.121D-02 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5286296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340476 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231446 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784930 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434685 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.340 0.000 0.000 15.340 partial forces :FOR003: 3.ATOM 88.049 0.000 0.000 -88.049 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.340 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.049 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.340000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.049000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE177:177. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42237E+00 :EFG001: EFG = 0.18781 *10**21 V / m**2 V20 TOT/SRF= 0.16265 0.02196 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09390 0.00000 0.00000 -0.09390 0.00000 0.00000 0.00000 -0.09390 0.00000 0.00000 -0.09390 0.00000 0.00000 0.00000 0.18781 0.00000 0.00000 0.18781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.18128 *10**21 V / m**2 V20 TOT/SRF= -1.88905 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09064 0.00000 0.00000 1.09064 0.00000 0.00000 0.00000 1.09064 0.00000 0.00000 1.09064 0.00000 0.00000 0.00000 -2.18128 0.00000 0.00000 -2.18128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12357 *10**21 V / m**2 V20 TOT/SRF= -0.97304 -0.02386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 0.56179 0.00000 0.00000 0.56179 0.00000 0.00000 0.00000 -1.12357 0.00000 0.00000 -1.12357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.266 0.000 0.000 97.266 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.399 0.000 0.000 -132.399 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121921E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225332E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225332E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882434E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882434E-02 :DEN : DENSITY INTEGRALS = -6085.425436 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52181 -0.45951 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02751 0.52181 -0.54932 v5,v5c,v5x -1.21431 -0.45951 -0.75480 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00109 0.69817 -0.69708 v5,v5c,v5x 0.00109 0.69817 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990904 -5.0990556 -3.5004360 -3.5004360 -3.4943397 :EIG00006: -3.4943397 -3.4925123 -3.4911766 -2.6568623 -2.6568623 :EIG00011: -2.6566432 -2.6566432 -2.6543501 -2.6540568 -1.2934361 :EIG00016: -1.2932517 -1.2927595 -1.2924876 -1.2922386 -1.2922386 :EIG00021: -1.2918936 -1.2918936 -1.2913196 -1.2912631 -0.3412094 :EIG00026: -0.1913373 0.0510362 0.1602158 0.2194466 0.2194466 :EIG00031: 0.2361318 0.3185603 0.3266200 0.3266200 0.3346069 :EIG00036: 0.3932361 0.4071138 0.4071138 0.4353104 0.5387467 :EIG00041: 0.6562605 0.6797206 0.6797206 0.7232371 0.7355263 :EIG00046: 0.8017956 0.8206414 0.8206414 0.9997590 1.0036067 :EIG00051: 1.0963956 1.1740451 1.1740451 1.2266225 1.2309758 :EIG00056: 1.3162886 1.3192200 1.3192200 1.5213076 1.5213076 :EIG00061: 1.5233196 1.5233196 1.5713353 1.6141809 1.6514786 :EIG00066: 1.6514786 1.6727355 1.7210969 1.7273098 1.8539787 :EIG00071: 1.9640997 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181747 0.243851 2.00000000 :BAN00031: 31 0.222159 0.268594 2.00000000 :BAN00032: 32 0.235667 0.334004 2.00000000 :BAN00033: 33 0.265333 0.334004 2.00000000 :BAN00034: 34 0.273320 0.347944 2.00000000 :BAN00035: 35 0.287620 0.376342 2.00000000 :BAN00036: 36 0.298913 0.393240 1.93041156 :BAN00037: 37 0.338421 0.422810 1.89653627 :BAN00038: 38 0.338833 0.429551 1.87040394 :BAN00039: 39 0.369170 0.524239 0.19726191 :BAN00040: 40 0.369735 0.554651 0.10538632 :BAN00041: 41 0.439700 0.662223 0.00000000 :BAN00042: 42 0.439741 0.679750 0.00000000 :BAN00043: 43 0.601480 0.820756 0.00000000 :BAN00044: 44 0.605700 0.839665 0.00000000 :BAN00045: 45 0.631563 0.911746 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88745 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236456 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2521 0.0254 2.1569 4.3518 0.0000 1.3191 1.2640 1.2126 2.4564 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1649 -0.2507 6.0964 -3.4386 0.0147 -0.5105 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2792 0.1794 0.4123 0.2128 6.2374 0.3246 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.403962 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6238 -0.2167 0.0790 -0.2018 9.9194 -1.2920 0.0002 -2.0327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3786 0.1366 1.0540 0.2172 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.155165 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877999 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1382 -4.7822 6.0406 -2.6364 0.0086 -0.2626 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2386 0.1904 0.3359 0.2215 0.0986 0.2560 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.117319 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.314679882 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3707992799 = 26.1889482512 sum_i Sigma_oo(i)*n(i)/2= 82.0136862298 *n/2= 82.0502525364 :EORB -0.68786700164 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397347108 Ry :2S 001: 2S -59.323920367 Ry :2PP001: 2P* -51.025923181 Ry :2P 001: 2P -50.108517686 Ry :3S 001: 3S -5.989705548 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.245 0.000 0.000 -82.245 :1S 002: 1S -804.518760188 Ry :2S 002: 2S -99.917579650 Ry :2PP002: 2P* -88.775887717 Ry :2P 002: 2P -86.433355599 Ry :3S 002: 3S -11.515489730 Ry :3PP002: 3P* -7.843022327 Ry :3P 002: 3P -7.528774788 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.390 0.000 0.000 44.390 :1S 003: 1S -91.802722951 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062034 0.000000 14883.185263 14889.247297 :RTO002: 2 27.393225 0.000000 31233.448982 31260.842207 :RTO003: 3 71.052978 0.000000 1081.934393 1152.987370 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5226541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2358266 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229817 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779994 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5286296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340476 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231446 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784930 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013428 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001604 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004753 :DIS : CHARGE DISTANCE ( 0.0013428 for atom 1 spin 1) 0.0006595 :BIG check (qbig,qrms,qtot) 0.448D-03 0.585D-03 0.659D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42143 DISTAN 0.0002094 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0004347 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.8226 Expected 0.0756 Next 0.0776 All 0.8218 :INFO : Bounds 0.556D-01 0.200D+00 0.129D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 4.440 RED 0.823 PRED 0.076 NEXT 0.078 :INFO : DMIXM and Projections 0.556D-01 0.776D-01 :DIRP : |BROYD|= 0.493D-03 |PRATT|= 0.220D-03 ANGLE= 52.1 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.121D-02 ANGLE= 47.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340628 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231670 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434603 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.021 0.000 0.000 15.021 partial forces :FOR003: 3.ATOM 88.009 0.000 0.000 -88.009 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.021 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.009 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.021000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.009000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE178:178. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.19808 *10**21 V / m**2 V20 TOT/SRF= 0.17154 0.02206 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09904 0.00000 0.00000 -0.09904 0.00000 0.00000 0.00000 -0.09904 0.00000 0.00000 -0.09904 0.00000 0.00000 0.00000 0.19808 0.00000 0.00000 0.19808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.18039 *10**21 V / m**2 V20 TOT/SRF= -1.88827 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09019 0.00000 0.00000 1.09019 0.00000 0.00000 0.00000 1.09019 0.00000 0.00000 1.09019 0.00000 0.00000 0.00000 -2.18039 0.00000 0.00000 -2.18039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12350 *10**21 V / m**2 V20 TOT/SRF= -0.97298 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56175 0.00000 0.00000 0.56175 0.00000 0.00000 0.00000 0.56175 0.00000 0.00000 0.56175 0.00000 0.00000 0.00000 -1.12350 0.00000 0.00000 -1.12350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.121 0.000 0.000 97.121 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.465 0.000 0.000 -132.465 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225759E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225759E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883133E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883133E-02 :DEN : DENSITY INTEGRALS = -6085.427558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52178 -0.45943 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02753 0.52178 -0.54931 v5,v5c,v5x -1.21425 -0.45943 -0.75482 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69817 -0.69708 v5,v5c,v5x 0.00109 0.69817 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990962 -5.0990614 -3.5003905 -3.5003905 -3.4942941 :EIG00006: -3.4942941 -3.4925078 -3.4911721 -2.6568677 -2.6568677 :EIG00011: -2.6566486 -2.6566486 -2.6543533 -2.6540601 -1.2934292 :EIG00016: -1.2932448 -1.2927523 -1.2924804 -1.2922282 -1.2922282 :EIG00021: -1.2918833 -1.2918833 -1.2913082 -1.2912518 -0.3412016 :EIG00026: -0.1913329 0.0510470 0.1602530 0.2194608 0.2194608 :EIG00031: 0.2361771 0.3185670 0.3266338 0.3266338 0.3346135 :EIG00036: 0.3932868 0.4071238 0.4071238 0.4353582 0.5387482 :EIG00041: 0.6562656 0.6797227 0.6797227 0.7232321 0.7355482 :EIG00046: 0.8017836 0.8206460 0.8206460 0.9997616 1.0036120 :EIG00051: 1.0963959 1.1740477 1.1740477 1.2266134 1.2309808 :EIG00056: 1.3162819 1.3192219 1.3192219 1.5213074 1.5213074 :EIG00061: 1.5233217 1.5233217 1.5713406 1.6141925 1.6514780 :EIG00066: 1.6514780 1.6727273 1.7211098 1.7273123 1.8539820 :EIG00071: 1.9640981 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181769 0.243871 2.00000000 :BAN00031: 31 0.222167 0.268617 2.00000000 :BAN00032: 32 0.235681 0.334020 2.00000000 :BAN00033: 33 0.265353 0.334020 2.00000000 :BAN00034: 34 0.273341 0.347960 2.00000000 :BAN00035: 35 0.287645 0.376352 2.00000000 :BAN00036: 36 0.298923 0.393291 1.93040257 :BAN00037: 37 0.338453 0.422820 1.89646423 :BAN00038: 38 0.338870 0.429563 1.87028721 :BAN00039: 39 0.369189 0.524247 0.19741854 :BAN00040: 40 0.369755 0.554662 0.10542745 :BAN00041: 41 0.439718 0.662229 0.00000000 :BAN00042: 42 0.439759 0.679752 0.00000000 :BAN00043: 43 0.601484 0.820753 0.00000000 :BAN00044: 44 0.605700 0.839667 0.00000000 :BAN00045: 45 0.631572 0.911756 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88748 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236239 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5087 6.2519 0.0254 2.1569 4.3518 0.0000 1.3192 1.2637 1.2125 2.4565 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1648 -0.2507 6.0964 -3.4386 0.0147 -0.5105 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2792 0.1794 0.4123 0.2128 6.2372 0.3246 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.390969 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124218 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6238 -0.2167 0.0790 -0.2018 9.9194 -1.2920 0.0002 -2.0327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3786 0.1367 1.0540 0.2172 0.0579 0.3048 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.153720 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878061 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1382 -4.7822 6.0406 -2.6364 0.0086 -0.2626 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2386 0.1904 0.3359 0.2215 0.0986 0.2560 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.117436 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.313696258 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3707992799 = 26.1889482512 sum_i Sigma_oo(i)*n(i)/2= 82.0136862298 *n/2= 82.0502525364 :EORB -0.68786700164 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397295102 Ry :2S 001: 2S -59.323879357 Ry :2PP001: 2P* -51.025880709 Ry :2P 001: 2P -50.108475343 Ry :3S 001: 3S -5.989673392 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.197 0.000 0.000 -82.197 :1S 002: 1S -804.518765954 Ry :2S 002: 2S -99.917579628 Ry :2PP002: 2P* -88.775888628 Ry :2P 002: 2P -86.433356391 Ry :3S 002: 3S -11.515480684 Ry :3PP002: 3P* -7.843013264 Ry :3P 002: 3P -7.528765608 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.437 0.000 0.000 44.437 :1S 003: 1S -91.802706096 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061942 0.000000 14883.185469 14889.247411 :RTO002: 2 27.393133 0.000000 31233.448685 31260.841818 :RTO003: 3 71.053209 0.000000 1081.934305 1152.987514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2356096 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230162 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340628 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231670 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011683 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001481 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004047 :DIS : CHARGE DISTANCE ( 0.0011683 for atom 1 spin 1) 0.0005737 :BIG check (qbig,qrms,qtot) 0.389D-03 0.508D-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 5.42142 DISTAN 0.0001858 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0003790 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 0.8794 Expected 0.0776 Next 0.2006 All 0.8723 :INFO : Bounds 0.637D-01 0.200D+00 0.499D+00 0.637D-01 :DIRM : MEMORY 8/8 RESCALE 4.800 RED 0.879 PRED 0.078 NEXT 0.201 :INFO : DMIXM and Projections 0.637D-01 0.201D+00 :DIRP : |BROYD|= 0.274D-02 |PRATT|= 0.242D-03 ANGLE= 47.5 DEGREES :DIRB : |BROYD|= 0.974D-02 |PRATT|= 0.122D-02 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283161 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233106 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783760 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434551 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.924 0.000 0.000 14.924 partial forces :FOR003: 3.ATOM 88.028 0.000 0.000 -88.028 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.924 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.028 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.924000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.028000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42260E+00 :EFG001: EFG = 0.28747 *10**21 V / m**2 V20 TOT/SRF= 0.24896 0.02278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14374 0.00000 0.00000 -0.14374 0.00000 0.00000 0.00000 -0.14374 0.00000 0.00000 -0.14374 0.00000 0.00000 0.00000 0.28747 0.00000 0.00000 0.28747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.17220 *10**21 V / m**2 V20 TOT/SRF= -1.88118 -0.01101 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08610 0.00000 0.00000 1.08610 0.00000 0.00000 0.00000 1.08610 0.00000 0.00000 1.08610 0.00000 0.00000 0.00000 -2.17220 0.00000 0.00000 -2.17220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12253 *10**21 V / m**2 V20 TOT/SRF= -0.97214 -0.02412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56126 0.00000 0.00000 0.56126 0.00000 0.00000 0.00000 0.56126 0.00000 0.00000 0.56126 0.00000 0.00000 0.00000 -1.12253 0.00000 0.00000 -1.12253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.266 0.000 0.000 100.266 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.631 0.000 0.000 -133.631 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125853E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227987E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227987E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1886432E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1886432E-02 :DEN : DENSITY INTEGRALS = -6085.437498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52153 -0.45886 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02773 0.52153 -0.54926 v5,v5c,v5x -1.21377 -0.45886 -0.75492 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69711 v5,v5c,v5x 0.00110 0.69820 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991697 -5.0991350 -3.5000764 -3.5000764 -3.4939797 :EIG00006: -3.4939797 -3.4925378 -3.4912023 -2.6569371 -2.6569371 :EIG00011: -2.6567180 -2.6567180 -2.6544121 -2.6541188 -1.2933848 :EIG00016: -1.2932004 -1.2927055 -1.2924336 -1.2921679 -1.2921679 :EIG00021: -1.2918230 -1.2918230 -1.2912440 -1.2911875 -0.3411330 :EIG00026: -0.1912940 0.0511019 0.1605402 0.2195650 0.2195650 :EIG00031: 0.2365218 0.3185813 0.3267304 0.3267304 0.3346382 :EIG00036: 0.3936534 0.4071972 0.4071972 0.4357073 0.5387105 :EIG00041: 0.6563034 0.6797238 0.6797238 0.7231755 0.7357115 :EIG00046: 0.8017096 0.8206571 0.8206571 0.9997674 1.0036282 :EIG00051: 1.0963887 1.1740858 1.1740858 1.2265312 1.2309759 :EIG00056: 1.3162499 1.3192308 1.3192308 1.5213141 1.5213141 :EIG00061: 1.5233052 1.5233052 1.5713531 1.6142996 1.6514622 :EIG00066: 1.6514622 1.6726628 1.7212003 1.7273499 1.8539734 :EIG00071: 1.9640806 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181950 0.244004 2.00000000 :BAN00031: 31 0.222230 0.268776 2.00000000 :BAN00032: 32 0.235796 0.334133 2.00000000 :BAN00033: 33 0.265494 0.334133 2.00000000 :BAN00034: 34 0.273488 0.348057 2.00000000 :BAN00035: 35 0.287812 0.376413 2.00000000 :BAN00036: 36 0.298951 0.393658 1.93037060 :BAN00037: 37 0.338670 0.422909 1.89588593 :BAN00038: 38 0.339130 0.429663 1.86932370 :BAN00039: 39 0.369307 0.524284 0.19867225 :BAN00040: 40 0.369872 0.554715 0.10574752 :BAN00041: 41 0.439819 0.662266 0.00000000 :BAN00042: 42 0.439858 0.679754 0.00000000 :BAN00043: 43 0.601490 0.820714 0.00000000 :BAN00044: 44 0.605674 0.839680 0.00000000 :BAN00045: 45 0.631619 0.911821 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88770 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234700 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2506 0.0254 2.1569 4.3517 0.0000 1.3196 1.2619 1.2119 2.4572 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1647 -0.2506 6.0963 -3.4385 0.0147 -0.5106 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2793 0.1795 0.4123 0.2130 6.2359 0.3248 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.282600 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1333 9.9773 0.0093 0.3879 0.7454 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6238 -0.2166 0.0790 -0.2017 9.9194 -1.2920 0.0002 -2.0331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3786 0.1368 1.0543 0.2173 0.0579 0.3049 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.146122 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878523 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2307 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1383 -4.7821 6.0407 -2.6365 0.0086 -0.2625 0.0015 -0.4359 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2387 0.1905 0.3361 0.2216 0.0987 0.2561 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118186 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307754931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3707992799 = 26.1889482512 sum_i Sigma_oo(i)*n(i)/2= 82.0136862298 *n/2= 82.0502525364 :EORB -0.68786700164 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397169315 Ry :2S 001: 2S -59.323747863 Ry :2PP001: 2P* -51.025750876 Ry :2P 001: 2P -50.108345338 Ry :3S 001: 3S -5.989476821 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.230 0.000 0.000 -84.230 :1S 002: 1S -804.518792315 Ry :2S 002: 2S -99.917579612 Ry :2PP002: 2P* -88.775893196 Ry :2P 002: 2P -86.433360373 Ry :3S 002: 3S -11.515427349 Ry :3PP002: 3P* -7.842959611 Ry :3P 002: 3P -7.528711175 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.829 0.000 0.000 44.829 :1S 003: 1S -91.802637766 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060829 0.000000 14883.188726 14889.249555 :RTO002: 2 27.392662 0.000000 31233.447732 31260.840395 :RTO003: 3 71.056231 0.000000 1081.933794 1152.990026 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5245673 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340705 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232572 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283161 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233106 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783760 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001012 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001587 :DIS : CHARGE DISTANCE ( 0.0002201 for atom 1 spin 1) 0.0001600 :BIG check (qbig,qrms,qtot) 0.734D-04 0.118D-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 5.42143 DISTAN 0.0000912 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0000617 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 0.3658 Expected 0.2006 Next 0.8238 All 0.1834 :INFO : Bounds 0.127D+00 0.200D+00 0.121D+00 0.121D+00 :DIRM : MEMORY 8/8 RESCALE 4.368 RED 0.366 PRED 0.201 NEXT 0.824 :INFO : DMIXM and Projections 0.121D+00 0.824D+00 :DIRP : |BROYD|= 0.658D-03 |PRATT|= 0.206D-03 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.423D-03 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283223 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341306 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232838 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784244 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434194 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.036 0.000 0.000 16.036 partial forces :FOR003: 3.ATOM 88.802 0.000 0.000 -88.802 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.036 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.802 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.036000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.802000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE180:180. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42261E+00 :EFG001: EFG = 0.29208 *10**21 V / m**2 V20 TOT/SRF= 0.25295 0.02276 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14604 0.00000 0.00000 -0.14604 0.00000 0.00000 0.00000 -0.14604 0.00000 0.00000 -0.14604 0.00000 0.00000 0.00000 0.29208 0.00000 0.00000 0.29208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.16449 *10**21 V / m**2 V20 TOT/SRF= -1.87451 -0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08225 0.00000 0.00000 1.08225 0.00000 0.00000 0.00000 1.08225 0.00000 0.00000 1.08225 0.00000 0.00000 0.00000 -2.16449 0.00000 0.00000 -2.16449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12280 *10**21 V / m**2 V20 TOT/SRF= -0.97237 -0.02407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56140 0.00000 0.00000 0.56140 0.00000 0.00000 0.00000 0.56140 0.00000 0.00000 0.56140 0.00000 0.00000 0.00000 -1.12280 0.00000 0.00000 -1.12280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.638 0.000 0.000 101.638 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.908 0.000 0.000 -133.908 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125504E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125504E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228693E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228693E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885015E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885015E-02 :DEN : DENSITY INTEGRALS = -6085.435714 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45885 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02775 0.52151 -0.54926 v5,v5c,v5x -1.21377 -0.45885 -0.75492 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69821 -0.69711 v5,v5c,v5x 0.00110 0.69821 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991532 -5.0991184 -3.5000870 -3.5000870 -3.4939904 :EIG00006: -3.4939904 -3.4925776 -3.4912422 -2.6569199 -2.6569199 :EIG00011: -2.6567008 -2.6567008 -2.6543980 -2.6541047 -1.2933897 :EIG00016: -1.2932053 -1.2927106 -1.2924387 -1.2921811 -1.2921811 :EIG00021: -1.2918362 -1.2918362 -1.2912597 -1.2912033 -0.3411354 :EIG00026: -0.1912978 0.0510890 0.1605389 0.2195542 0.2195542 :EIG00031: 0.2365192 0.3185601 0.3267186 0.3267186 0.3346194 :EIG00036: 0.3936495 0.4071906 0.4071906 0.4357031 0.5386911 :EIG00041: 0.6563000 0.6797162 0.6797162 0.7231707 0.7357110 :EIG00046: 0.8017161 0.8206498 0.8206498 0.9997627 1.0036239 :EIG00051: 1.0963851 1.1740924 1.1740924 1.2265330 1.2309584 :EIG00056: 1.3162586 1.3192284 1.3192284 1.5213190 1.5213190 :EIG00061: 1.5232951 1.5232951 1.5713430 1.6143018 1.6514598 :EIG00066: 1.6514598 1.6726626 1.7211947 1.7273542 1.8539643 :EIG00071: 1.9640815 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181952 0.243992 2.00000000 :BAN00031: 31 0.222224 0.268763 2.00000000 :BAN00032: 32 0.235792 0.334118 2.00000000 :BAN00033: 33 0.265485 0.334118 2.00000000 :BAN00034: 34 0.273477 0.348037 2.00000000 :BAN00035: 35 0.287799 0.376399 2.00000000 :BAN00036: 36 0.298930 0.393654 1.93037013 :BAN00037: 37 0.338655 0.422906 1.89586873 :BAN00038: 38 0.339119 0.429660 1.86928548 :BAN00039: 39 0.369287 0.524271 0.19872322 :BAN00040: 40 0.369852 0.554698 0.10575244 :BAN00041: 41 0.439803 0.662262 0.00000000 :BAN00042: 42 0.439842 0.679746 0.00000000 :BAN00043: 43 0.601484 0.820708 0.00000000 :BAN00044: 44 0.605667 0.839680 0.00000000 :BAN00045: 45 0.631614 0.911813 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232816 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2486 0.0254 2.1571 4.3517 0.0000 1.3163 1.2513 1.2183 2.4626 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1634 -0.2509 6.0952 -3.4391 0.0150 -0.5049 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1783 0.4136 0.2129 6.2336 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.183792 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0379 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3724 0.1373 1.0562 0.2173 0.0580 0.3048 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.194858 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878893 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1364 -4.7860 6.0411 -2.6363 0.0086 -0.2623 0.0015 -0.4347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2406 0.1899 0.3358 0.2221 0.0988 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.120363 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.308773780 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3426741335 = 26.1858288708 sum_i Sigma_oo(i)*n(i)/2= 81.9941392029 *n/2= 82.0769520336 :EORB -0.695926076298 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397282127 Ry :2S 001: 2S -59.323814462 Ry :2PP001: 2P* -51.025823718 Ry :2P 001: 2P -50.108417622 Ry :3S 001: 3S -5.989498285 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.021 0.000 0.000 -85.021 :1S 002: 1S -804.518759172 Ry :2S 002: 2S -99.917564577 Ry :2PP002: 2P* -88.775875289 Ry :2P 002: 2P -86.433342831 Ry :3S 002: 3S -11.515437071 Ry :3PP002: 3P* -7.842969337 Ry :3P 002: 3P -7.528721193 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.845 0.000 0.000 44.845 :1S 003: 1S -91.802624158 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059814 0.000000 14883.188966 14889.248780 :RTO002: 2 27.394752 0.000000 31233.448250 31260.843002 :RTO003: 3 71.056181 0.000000 1081.933881 1152.990062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5271604 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2321866 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234748 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8788932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283223 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341306 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232838 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015298 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001743 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004461 :DIS : CHARGE DISTANCE ( 0.0015298 for atom 1 spin 1) 0.0007167 :BIG check (qbig,qrms,qtot) 0.510D-03 0.654D-03 0.717D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42156 DISTAN 0.0003679 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0007597 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 9.1611 Expected 0.8238 Next 0.0821 All 10.9131 :INFO : Bounds 0.607D-01 0.200D+00 0.122D+01 0.607D-01 :DIRM : MEMORY 8/8 RESCALE 4.397 RED 9.161 PRED 0.824 NEXT 0.082 :INFO : DMIXM and Projections 0.607D-01 0.821D-01 :DIRP : |BROYD|= 0.388D-03 |PRATT|= 0.419D-03 ANGLE= 90.5 DEGREES :DIRB : |BROYD|= 0.903D-03 |PRATT|= 0.231D-02 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283298 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232965 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783957 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442860 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.617 0.000 0.000 16.617 partial forces :FOR003: 3.ATOM 89.063 0.000 0.000 -89.063 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.617 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.063 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.617000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.063000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42261E+00 :EFG001: EFG = 0.28939 *10**21 V / m**2 V20 TOT/SRF= 0.25062 0.02276 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14469 0.00000 0.00000 -0.14469 0.00000 0.00000 0.00000 -0.14469 0.00000 0.00000 -0.14469 0.00000 0.00000 0.00000 0.28939 0.00000 0.00000 0.28939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.16966 *10**21 V / m**2 V20 TOT/SRF= -1.87898 -0.01094 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08483 0.00000 0.00000 1.08483 0.00000 0.00000 0.00000 1.08483 0.00000 0.00000 1.08483 0.00000 0.00000 0.00000 -2.16966 0.00000 0.00000 -2.16966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12252 *10**21 V / m**2 V20 TOT/SRF= -0.97213 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56126 0.00000 0.00000 0.56126 0.00000 0.00000 0.00000 0.56126 0.00000 0.00000 0.56126 0.00000 0.00000 0.00000 -1.12252 0.00000 0.00000 -1.12252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.978 0.000 0.000 100.978 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.753 0.000 0.000 -133.753 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125754E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125754E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228087E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228087E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885792E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885792E-02 :DEN : DENSITY INTEGRALS = -6085.436340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45886 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52152 -0.54926 v5,v5c,v5x -1.21378 -0.45886 -0.75491 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69821 -0.69711 v5,v5c,v5x 0.00110 0.69821 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991651 -5.0991303 -3.5000857 -3.5000857 -3.4939890 :EIG00006: -3.4939890 -3.4925555 -3.4912200 -2.6569323 -2.6569323 :EIG00011: -2.6567132 -2.6567132 -2.6544090 -2.6541158 -1.2933881 :EIG00016: -1.2932037 -1.2927089 -1.2924370 -1.2921751 -1.2921751 :EIG00021: -1.2918302 -1.2918302 -1.2912524 -1.2911959 -0.3411348 :EIG00026: -0.1912961 0.0510947 0.1605357 0.2195593 0.2195593 :EIG00031: 0.2365164 0.3185713 0.3267242 0.3267242 0.3346295 :EIG00036: 0.3936463 0.4071935 0.4071935 0.4357008 0.5387011 :EIG00041: 0.6563013 0.6797201 0.6797201 0.7231737 0.7357087 :EIG00046: 0.8017139 0.8206530 0.8206530 0.9997646 1.0036251 :EIG00051: 1.0963871 1.1740885 1.1740885 1.2265325 1.2309671 :EIG00056: 1.3162543 1.3192294 1.3192294 1.5213162 1.5213162 :EIG00061: 1.5233000 1.5233000 1.5713476 1.6142994 1.6514610 :EIG00066: 1.6514610 1.6726636 1.7211966 1.7273515 1.8539681 :EIG00071: 1.9640810 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181949 0.243997 2.00000000 :BAN00031: 31 0.222227 0.268768 2.00000000 :BAN00032: 32 0.235793 0.334125 2.00000000 :BAN00033: 33 0.265488 0.334125 2.00000000 :BAN00034: 34 0.273481 0.348047 2.00000000 :BAN00035: 35 0.287804 0.376406 2.00000000 :BAN00036: 36 0.298940 0.393651 1.93037028 :BAN00037: 37 0.338660 0.422907 1.89588662 :BAN00038: 38 0.339121 0.429661 1.86932027 :BAN00039: 39 0.369297 0.524277 0.19867696 :BAN00040: 40 0.369862 0.554706 0.10574587 :BAN00041: 41 0.439810 0.662264 0.00000000 :BAN00042: 42 0.439849 0.679750 0.00000000 :BAN00043: 43 0.601487 0.820711 0.00000000 :BAN00044: 44 0.605671 0.839679 0.00000000 :BAN00045: 45 0.631616 0.911816 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232782 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2485 0.0254 2.1571 4.3517 0.0000 1.3162 1.2514 1.2183 2.4626 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1634 -0.2509 6.0952 -3.4390 0.0150 -0.5049 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1783 0.4136 0.2129 6.2336 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.190380 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0379 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3724 0.1373 1.0562 0.2173 0.0580 0.3048 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.193998 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1364 -4.7860 6.0411 -2.6363 0.0086 -0.2623 0.0015 -0.4347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2406 0.1899 0.3358 0.2221 0.0988 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.120404 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.308688870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3426741335 = 26.1858288708 sum_i Sigma_oo(i)*n(i)/2= 81.9941392029 *n/2= 82.0769520336 :EORB -0.695926076298 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397227636 Ry :2S 001: 2S -59.323783700 Ry :2PP001: 2P* -51.025789753 Ry :2P 001: 2P -50.108383943 Ry :3S 001: 3S -5.989489497 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.641 0.000 0.000 -84.641 :1S 002: 1S -804.518777881 Ry :2S 002: 2S -99.917573499 Ry :2PP002: 2P* -88.775885752 Ry :2P 002: 2P -86.433353098 Ry :3S 002: 3S -11.515433008 Ry :3PP002: 3P* -7.842965266 Ry :3P 002: 3P -7.528716969 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.835 0.000 0.000 44.835 :1S 003: 1S -91.802640400 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059852 0.000000 14883.188897 14889.248748 :RTO002: 2 27.394602 0.000000 31233.447932 31260.842534 :RTO003: 3 71.056671 0.000000 1081.933842 1152.990513 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5272105 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2321527 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234704 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789064 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283298 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232965 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783957 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001637 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004774 :DIS : CHARGE DISTANCE ( 0.0015768 for atom 1 spin 1) 0.0007393 :BIG check (qbig,qrms,qtot) 0.526D-03 0.676D-03 0.739D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42146 DISTAN 0.0003672 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0007514 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 0.9935 Expected 0.0821 Next 0.0796 All 0.9893 :INFO : Bounds 0.613D-01 0.200D+00 0.126D+01 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 4.398 RED 0.993 PRED 0.082 NEXT 0.080 :INFO : DMIXM and Projections 0.613D-01 0.796D-01 :DIRP : |BROYD|= 0.287D-03 |PRATT|= 0.422D-03 ANGLE= 103.0 DEGREES :DIRB : |BROYD|= 0.948D-03 |PRATT|= 0.231D-02 ANGLE= 138.1 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283110 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232916 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784153 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442853 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.337 0.000 0.000 16.337 partial forces :FOR003: 3.ATOM 88.918 0.000 0.000 -88.918 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.337 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.918 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.337000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.918000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42261E+00 :EFG001: EFG = 0.29225 *10**21 V / m**2 V20 TOT/SRF= 0.25310 0.02278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14612 0.00000 0.00000 -0.14612 0.00000 0.00000 0.00000 -0.14612 0.00000 0.00000 -0.14612 0.00000 0.00000 0.00000 0.29225 0.00000 0.00000 0.29225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.16541 *10**21 V / m**2 V20 TOT/SRF= -1.87530 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08270 0.00000 0.00000 1.08270 0.00000 0.00000 0.00000 1.08270 0.00000 0.00000 1.08270 0.00000 0.00000 0.00000 -2.16541 0.00000 0.00000 -2.16541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12275 *10**21 V / m**2 V20 TOT/SRF= -0.97233 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56137 0.00000 0.00000 0.56137 0.00000 0.00000 0.00000 0.56137 0.00000 0.00000 0.56137 0.00000 0.00000 0.00000 -1.12275 0.00000 0.00000 -1.12275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.279 0.000 0.000 101.279 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.847 0.000 0.000 -133.847 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228698E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228698E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885335E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885335E-02 :DEN : DENSITY INTEGRALS = -6085.436546 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45885 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02775 0.52152 -0.54926 v5,v5c,v5x -1.21376 -0.45885 -0.75492 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69821 -0.69711 v5,v5c,v5x 0.00110 0.69821 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991562 -5.0991215 -3.5000761 -3.5000761 -3.4939794 :EIG00006: -3.4939794 -3.4925662 -3.4912308 -2.6569231 -2.6569231 :EIG00011: -2.6567040 -2.6567040 -2.6544005 -2.6541072 -1.2933881 :EIG00016: -1.2932037 -1.2927089 -1.2924371 -1.2921778 -1.2921778 :EIG00021: -1.2918328 -1.2918328 -1.2912558 -1.2911994 -0.3411347 :EIG00026: -0.1912970 0.0510931 0.1605440 0.2195589 0.2195589 :EIG00031: 0.2365266 0.3185669 0.3267235 0.3267235 0.3346257 :EIG00036: 0.3936589 0.4071937 0.4071937 0.4357124 0.5386957 :EIG00041: 0.6563009 0.6797190 0.6797190 0.7231722 0.7357144 :EIG00046: 0.8017134 0.8206523 0.8206523 0.9997644 1.0036261 :EIG00051: 1.0963864 1.1740910 1.1740910 1.2265326 1.2309628 :EIG00056: 1.3162559 1.3192293 1.3192293 1.5213180 1.5213180 :EIG00061: 1.5232982 1.5232982 1.5713459 1.6143018 1.6514609 :EIG00066: 1.6514609 1.6726622 1.7211979 1.7273528 1.8539672 :EIG00071: 1.9640818 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181954 0.243998 2.00000000 :BAN00031: 31 0.222227 0.268770 2.00000000 :BAN00032: 32 0.235795 0.334124 2.00000000 :BAN00033: 33 0.265490 0.334124 2.00000000 :BAN00034: 34 0.273483 0.348045 2.00000000 :BAN00035: 35 0.287806 0.376404 2.00000000 :BAN00036: 36 0.298937 0.393663 1.93037145 :BAN00037: 37 0.338664 0.422908 1.89586108 :BAN00038: 38 0.339127 0.429662 1.86927554 :BAN00039: 39 0.369295 0.524275 0.19873323 :BAN00040: 40 0.369860 0.554703 0.10575870 :BAN00041: 41 0.439811 0.662264 0.00000000 :BAN00042: 42 0.439850 0.679749 0.00000000 :BAN00043: 43 0.601487 0.820710 0.00000000 :BAN00044: 44 0.605670 0.839680 0.00000000 :BAN00045: 45 0.631617 0.911816 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88770 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48249 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232757 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2485 0.0254 2.1571 4.3517 0.0000 1.3163 1.2513 1.2183 2.4626 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1634 -0.2509 6.0952 -3.4390 0.0150 -0.5049 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1783 0.4136 0.2129 6.2336 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.183968 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124686 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0379 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3724 0.1373 1.0562 0.2173 0.0580 0.3048 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.194351 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878908 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1364 -4.7860 6.0411 -2.6363 0.0086 -0.2623 0.0015 -0.4347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2406 0.1899 0.3358 0.2221 0.0988 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.120398 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.308504294 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3426741335 = 26.1858288708 sum_i Sigma_oo(i)*n(i)/2= 81.9941392029 *n/2= 82.0769520336 :EORB -0.695926076298 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397246619 Ry :2S 001: 2S -59.323789097 Ry :2PP001: 2P* -51.025796917 Ry :2P 001: 2P -50.108390950 Ry :3S 001: 3S -5.989486655 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.820 0.000 0.000 -84.820 :1S 002: 1S -804.518765404 Ry :2S 002: 2S -99.917567162 Ry :2PP002: 2P* -88.775878457 Ry :2P 002: 2P -86.433345925 Ry :3S 002: 3S -11.515434440 Ry :3PP002: 3P* -7.842966703 Ry :3P 002: 3P -7.528718497 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.845 0.000 0.000 44.845 :1S 003: 1S -91.802625280 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059835 0.000000 14883.188832 14889.248667 :RTO002: 2 27.394711 0.000000 31233.448138 31260.842849 :RTO003: 3 71.056312 0.000000 1081.933860 1152.990173 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5272314 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2321271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234841 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789079 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283110 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232916 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784153 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015960 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001774 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004667 :DIS : CHARGE DISTANCE ( 0.0015960 for atom 1 spin 1) 0.0007467 :BIG check (qbig,qrms,qtot) 0.532D-03 0.683D-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 5.42154 DISTAN 0.0003725 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0007701 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 1.0197 Expected 0.0796 Next 0.0638 All 1.0245 :INFO : Bounds 0.599D-01 0.200D+00 0.157D+01 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 4.403 RED 1.020 PRED 0.080 NEXT 0.064 :INFO : DMIXM and Projections 0.599D-01 0.638D-01 :DIRP : |BROYD|= 0.454D-03 |PRATT|= 0.419D-03 ANGLE= 98.4 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.231D-02 ANGLE= 140.1 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232792 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442846 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.459 0.000 0.000 16.459 partial forces :FOR003: 3.ATOM 89.002 0.000 0.000 -89.002 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.459 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.002 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.459000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.002000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42260E+00 :EFG001: EFG = 0.28922 *10**21 V / m**2 V20 TOT/SRF= 0.25047 0.02276 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14461 0.00000 0.00000 -0.14461 0.00000 0.00000 0.00000 -0.14461 0.00000 0.00000 -0.14461 0.00000 0.00000 0.00000 0.28922 0.00000 0.00000 0.28922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.15901 *10**21 V / m**2 V20 TOT/SRF= -1.86976 -0.01086 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07951 0.00000 0.00000 1.07951 0.00000 0.00000 0.00000 1.07951 0.00000 0.00000 1.07951 0.00000 0.00000 0.00000 -2.15901 0.00000 0.00000 -2.15901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12315 *10**21 V / m**2 V20 TOT/SRF= -0.97268 -0.02406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56157 0.00000 0.00000 0.56157 0.00000 0.00000 0.00000 0.56157 0.00000 0.00000 0.56157 0.00000 0.00000 0.00000 -1.12315 0.00000 0.00000 -1.12315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.219 0.000 0.000 101.219 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.869 0.000 0.000 -133.869 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125422E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125422E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229706E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229706E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884547E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884547E-02 :DEN : DENSITY INTEGRALS = -6085.437457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52153 -0.45885 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52153 -0.54927 v5,v5c,v5x -1.21377 -0.45885 -0.75492 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69821 -0.69711 v5,v5c,v5x 0.00110 0.69821 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991416 -5.0991068 -3.5000627 -3.5000627 -3.4939659 :EIG00006: -3.4939659 -3.4925567 -3.4912213 -2.6569085 -2.6569085 :EIG00011: -2.6566894 -2.6566894 -2.6543871 -2.6540938 -1.2933910 :EIG00016: -1.2932066 -1.2927120 -1.2924401 -1.2921851 -1.2921851 :EIG00021: -1.2918402 -1.2918402 -1.2912645 -1.2912081 -0.3411392 :EIG00026: -0.1913008 0.0510909 0.1605449 0.2195616 0.2195616 :EIG00031: 0.2365315 0.3185736 0.3267260 0.3267260 0.3346331 :EIG00036: 0.3936703 0.4071956 0.4071956 0.4357231 0.5386931 :EIG00041: 0.6562977 0.6797230 0.6797230 0.7231785 0.7357181 :EIG00046: 0.8017167 0.8206525 0.8206525 0.9997669 1.0036293 :EIG00051: 1.0963888 1.1740912 1.1740912 1.2265391 1.2309594 :EIG00056: 1.3162585 1.3192298 1.3192298 1.5213200 1.5213200 :EIG00061: 1.5232991 1.5232991 1.5713450 1.6142982 1.6514644 :EIG00066: 1.6514644 1.6726657 1.7211983 1.7273513 1.8539691 :EIG00071: 1.9640862 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181953 0.244000 2.00000000 :BAN00031: 31 0.222229 0.268775 2.00000000 :BAN00032: 32 0.235795 0.334128 2.00000000 :BAN00033: 33 0.265489 0.334128 2.00000000 :BAN00034: 34 0.273487 0.348051 2.00000000 :BAN00035: 35 0.287811 0.376406 2.00000000 :BAN00036: 36 0.298938 0.393675 1.93037465 :BAN00037: 37 0.338671 0.422908 1.89585137 :BAN00038: 38 0.339135 0.429661 1.86926068 :BAN00039: 39 0.369302 0.524278 0.19874205 :BAN00040: 40 0.369867 0.554701 0.10577125 :BAN00041: 41 0.439820 0.662261 0.00000000 :BAN00042: 42 0.439859 0.679753 0.00000000 :BAN00043: 43 0.601493 0.820712 0.00000000 :BAN00044: 44 0.605677 0.839682 0.00000000 :BAN00045: 45 0.631621 0.911814 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88771 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232698 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2484 0.0254 2.1571 4.3517 0.0000 1.3162 1.2513 1.2183 2.4626 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1634 -0.2509 6.0952 -3.4390 0.0150 -0.5049 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1783 0.4136 0.2129 6.2335 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.182829 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124722 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0379 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3724 0.1373 1.0562 0.2173 0.0580 0.3048 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.195122 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878902 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1364 -4.7860 6.0411 -2.6363 0.0086 -0.2623 0.0015 -0.4347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2406 0.1899 0.3358 0.2221 0.0988 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.120389 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.308187040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3426741335 = 26.1858288708 sum_i Sigma_oo(i)*n(i)/2= 81.9941392029 *n/2= 82.0769520336 :EORB -0.695926076298 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397237626 Ry :2S 001: 2S -59.323765890 Ry :2PP001: 2P* -51.025775265 Ry :2P 001: 2P -50.108369167 Ry :3S 001: 3S -5.989473161 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.785 0.000 0.000 -84.785 :1S 002: 1S -804.518747908 Ry :2S 002: 2S -99.917559455 Ry :2PP002: 2P* -88.775869205 Ry :2P 002: 2P -86.433336869 Ry :3S 002: 3S -11.515439792 Ry :3PP002: 3P* -7.842972072 Ry :3P 002: 3P -7.528724022 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.834 0.000 0.000 44.834 :1S 003: 1S -91.802614343 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059920 0.000000 14883.188176 14889.248096 :RTO002: 2 27.394972 0.000000 31233.448508 31260.843481 :RTO003: 3 71.055757 0.000000 1081.933928 1152.989685 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5272898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2320680 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235194 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789024 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232792 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784495 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016942 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002203 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004374 :DIS : CHARGE DISTANCE ( 0.0016942 for atom 1 spin 1) 0.0007840 :BIG check (qbig,qrms,qtot) 0.565D-03 0.720D-03 0.784D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42167 DISTAN 0.0003767 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0008000 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 1.0252 Expected 0.0638 Next 0.0466 All 1.0380 :INFO : Bounds 0.577D-01 0.200D+00 0.214D+01 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 4.415 RED 1.025 PRED 0.064 NEXT 0.047 :INFO : DMIXM and Projections 0.577D-01 0.466D-01 :DIRP : |BROYD|= 0.384D-03 |PRATT|= 0.409D-03 ANGLE= 79.2 DEGREES :DIRB : |BROYD|= 0.707D-03 |PRATT|= 0.231D-02 ANGLE= 106.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282623 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232677 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784716 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442829 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.434 0.000 0.000 16.434 partial forces :FOR003: 3.ATOM 89.035 0.000 0.000 -89.035 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.434 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.035 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.434000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.035000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42260E+00 :EFG001: EFG = 0.28754 *10**21 V / m**2 V20 TOT/SRF= 0.24902 0.02274 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14377 0.00000 0.00000 -0.14377 0.00000 0.00000 0.00000 -0.14377 0.00000 0.00000 -0.14377 0.00000 0.00000 0.00000 0.28754 0.00000 0.00000 0.28754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.15490 *10**21 V / m**2 V20 TOT/SRF= -1.86620 -0.01079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07745 0.00000 0.00000 1.07745 0.00000 0.00000 0.00000 1.07745 0.00000 0.00000 1.07745 0.00000 0.00000 0.00000 -2.15490 0.00000 0.00000 -2.15490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12328 *10**21 V / m**2 V20 TOT/SRF= -0.97279 -0.02403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56164 0.00000 0.00000 0.56164 0.00000 0.00000 0.00000 0.56164 0.00000 0.00000 0.56164 0.00000 0.00000 0.00000 -1.12328 0.00000 0.00000 -1.12328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.031 0.000 0.000 102.031 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.034 0.000 0.000 -134.034 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125242E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125242E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230146E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230146E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883743E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883743E-02 :DEN : DENSITY INTEGRALS = -6085.436916 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45885 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02776 0.52151 -0.54927 v5,v5c,v5x -1.21377 -0.45885 -0.75492 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69822 -0.69711 v5,v5c,v5x 0.00111 0.69822 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991435 -5.0991087 -3.5000598 -3.5000598 -3.4939630 :EIG00006: -3.4939630 -3.4925544 -3.4912189 -2.6569105 -2.6569105 :EIG00011: -2.6566914 -2.6566914 -2.6543908 -2.6540975 -1.2933935 :EIG00016: -1.2932092 -1.2927147 -1.2924428 -1.2921923 -1.2921923 :EIG00021: -1.2918473 -1.2918473 -1.2912732 -1.2912168 -0.3411392 :EIG00026: -0.1913015 0.0510848 0.1605477 0.2195663 0.2195663 :EIG00031: 0.2365350 0.3185755 0.3267293 0.3267293 0.3346384 :EIG00036: 0.3936743 0.4071984 0.4071984 0.4357268 0.5386819 :EIG00041: 0.6562960 0.6797239 0.6797239 0.7231798 0.7357202 :EIG00046: 0.8017229 0.8206473 0.8206473 0.9997662 1.0036261 :EIG00051: 1.0963890 1.1740955 1.1740955 1.2265392 1.2309490 :EIG00056: 1.3162636 1.3192289 1.3192289 1.5213228 1.5213228 :EIG00061: 1.5232925 1.5232925 1.5713394 1.6143015 1.6514643 :EIG00066: 1.6514643 1.6726680 1.7211970 1.7273555 1.8539636 :EIG00071: 1.9640878 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181957 0.244001 2.00000000 :BAN00031: 31 0.222233 0.268778 2.00000000 :BAN00032: 32 0.235798 0.334132 2.00000000 :BAN00033: 33 0.265490 0.334132 2.00000000 :BAN00034: 34 0.273489 0.348055 2.00000000 :BAN00035: 35 0.287815 0.376408 2.00000000 :BAN00036: 36 0.298931 0.393679 1.93037525 :BAN00037: 37 0.338674 0.422911 1.89584492 :BAN00038: 38 0.339138 0.429665 1.86925122 :BAN00039: 39 0.369307 0.524276 0.19874727 :BAN00040: 40 0.369871 0.554693 0.10578134 :BAN00041: 41 0.439821 0.662259 0.00000000 :BAN00042: 42 0.439861 0.679754 0.00000000 :BAN00043: 43 0.601494 0.820709 0.00000000 :BAN00044: 44 0.605677 0.839682 0.00000000 :BAN00045: 45 0.631619 0.911812 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88771 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2484 0.0254 2.1571 4.3517 0.0000 1.3162 1.2513 1.2183 2.4626 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1634 -0.2509 6.0952 -3.4390 0.0150 -0.5049 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1783 0.4136 0.2129 6.2334 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.182802 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124744 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0380 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3724 0.1373 1.0562 0.2173 0.0580 0.3048 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.196182 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1364 -4.7860 6.0411 -2.6363 0.0086 -0.2623 0.0015 -0.4347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2406 0.1899 0.3358 0.2221 0.0988 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.120374 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.308255742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3426741335 = 26.1858288708 sum_i Sigma_oo(i)*n(i)/2= 81.9941392029 *n/2= 82.0769520336 :EORB -0.695926076298 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397279848 Ry :2S 001: 2S -59.323783275 Ry :2PP001: 2P* -51.025795950 Ry :2P 001: 2P -50.108389558 Ry :3S 001: 3S -5.989470566 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.244 0.000 0.000 -85.244 :1S 002: 1S -804.518733400 Ry :2S 002: 2S -99.917553986 Ry :2PP002: 2P* -88.775862349 Ry :2P 002: 2P -86.433330190 Ry :3S 002: 3S -11.515445185 Ry :3PP002: 3P* -7.842977443 Ry :3P 002: 3P -7.528729510 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.841 0.000 0.000 44.841 :1S 003: 1S -91.802630004 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059877 0.000000 14883.188135 14889.248012 :RTO002: 2 27.395180 0.000000 31233.448946 31260.844126 :RTO003: 3 71.055899 0.000000 1081.934010 1152.989908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5273250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2320243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235419 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789061 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282623 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232677 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784716 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017266 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004197 :DIS : CHARGE DISTANCE ( 0.0017266 for atom 1 spin 1) 0.0007993 :BIG check (qbig,qrms,qtot) 0.576D-03 0.733D-03 0.799D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42178 DISTAN 0.0003745 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0008070 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 1.0015 Expected 0.0466 Next 0.0418 All 1.0082 :INFO : Bounds 0.572D-01 0.200D+00 0.239D+01 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 4.424 RED 1.001 PRED 0.047 NEXT 0.042 :INFO : DMIXM and Projections 0.572D-01 0.418D-01 :DIRP : |BROYD|= 0.242D-03 |PRATT|= 0.404D-03 ANGLE= 102.9 DEGREES :DIRB : |BROYD|= 0.731D-03 |PRATT|= 0.231D-02 ANGLE= 134.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282350 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232741 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442820 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.787 0.000 0.000 16.787 partial forces :FOR003: 3.ATOM 89.193 0.000 0.000 -89.193 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.787 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.193 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.787000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.193000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42262E+00 :EFG001: EFG = 0.28719 *10**21 V / m**2 V20 TOT/SRF= 0.24872 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14360 0.00000 0.00000 -0.14360 0.00000 0.00000 0.00000 -0.14360 0.00000 0.00000 -0.14360 0.00000 0.00000 0.00000 0.28719 0.00000 0.00000 0.28719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.15200 *10**21 V / m**2 V20 TOT/SRF= -1.86369 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07600 0.00000 0.00000 1.07600 0.00000 0.00000 0.00000 1.07600 0.00000 0.00000 1.07600 0.00000 0.00000 0.00000 -2.15200 0.00000 0.00000 -2.15200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12336 *10**21 V / m**2 V20 TOT/SRF= -0.97285 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56168 0.00000 0.00000 0.56168 0.00000 0.00000 0.00000 0.56168 0.00000 0.00000 0.56168 0.00000 0.00000 0.00000 -1.12336 0.00000 0.00000 -1.12336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.608 0.000 0.000 102.608 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.163 0.000 0.000 -134.163 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125245E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230566E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883330E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883330E-02 :DEN : DENSITY INTEGRALS = -6085.436678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52150 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02777 0.52150 -0.54927 v5,v5c,v5x -1.21375 -0.45883 -0.75492 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69822 -0.69711 v5,v5c,v5x 0.00111 0.69822 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991534 -5.0991187 -3.5000530 -3.5000530 -3.4939562 :EIG00006: -3.4939562 -3.4925525 -3.4912170 -2.6569208 -2.6569208 :EIG00011: -2.6567017 -2.6567017 -2.6544016 -2.6541083 -1.2933903 :EIG00016: -1.2932059 -1.2927115 -1.2924396 -1.2921912 -1.2921912 :EIG00021: -1.2918463 -1.2918463 -1.2912728 -1.2912164 -0.3411357 :EIG00026: -0.1912989 0.0510833 0.1605566 0.2195723 0.2195723 :EIG00031: 0.2365439 0.3185774 0.3267344 0.3267344 0.3346428 :EIG00036: 0.3936837 0.4072023 0.4072023 0.4357346 0.5386749 :EIG00041: 0.6562970 0.6797250 0.6797250 0.7231788 0.7357256 :EIG00046: 0.8017248 0.8206442 0.8206442 0.9997660 1.0036237 :EIG00051: 1.0963889 1.1740992 1.1740992 1.2265364 1.2309435 :EIG00056: 1.3162662 1.3192290 1.3192290 1.5213242 1.5213242 :EIG00061: 1.5232882 1.5232882 1.5713369 1.6143073 1.6514633 :EIG00066: 1.6514633 1.6726675 1.7211980 1.7273598 1.8539601 :EIG00071: 1.9640878 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181964 0.244006 2.00000000 :BAN00031: 31 0.222237 0.268783 2.00000000 :BAN00032: 32 0.235804 0.334137 2.00000000 :BAN00033: 33 0.265495 0.334137 2.00000000 :BAN00034: 34 0.273495 0.348061 2.00000000 :BAN00035: 35 0.287821 0.376412 2.00000000 :BAN00036: 36 0.298928 0.393688 1.93037511 :BAN00037: 37 0.338682 0.422916 1.89582961 :BAN00038: 38 0.339147 0.429670 1.86922726 :BAN00039: 39 0.369312 0.524277 0.19877535 :BAN00040: 40 0.369877 0.554691 0.10579267 :BAN00041: 41 0.439824 0.662260 0.00000000 :BAN00042: 42 0.439863 0.679755 0.00000000 :BAN00043: 43 0.601494 0.820706 0.00000000 :BAN00044: 44 0.605676 0.839683 0.00000000 :BAN00045: 45 0.631618 0.911813 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88771 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232598 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2484 0.0254 2.1571 4.3517 0.0000 1.3162 1.2513 1.2183 2.4626 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1634 -0.2509 6.0952 -3.4390 0.0150 -0.5049 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1783 0.4136 0.2129 6.2334 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.181301 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124754 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9774 0.0093 0.3882 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0380 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3724 0.1373 1.0563 0.2173 0.0580 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.196520 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878924 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1364 -4.7860 6.0411 -2.6363 0.0086 -0.2623 0.0015 -0.4347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1899 0.3358 0.2221 0.0988 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.120388 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.308195660 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3426741335 = 26.1858288708 sum_i Sigma_oo(i)*n(i)/2= 81.9941392029 *n/2= 82.0769520336 :EORB -0.695926076298 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397308606 Ry :2S 001: 2S -59.323796049 Ry :2PP001: 2P* -51.025810940 Ry :2P 001: 2P -50.108404350 Ry :3S 001: 3S -5.989465817 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.568 0.000 0.000 -85.568 :1S 002: 1S -804.518726063 Ry :2S 002: 2S -99.917550376 Ry :2PP002: 2P* -88.775858253 Ry :2P 002: 2P -86.433326156 Ry :3S 002: 3S -11.515443318 Ry :3PP002: 3P* -7.842975541 Ry :3P 002: 3P -7.528727608 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.852 0.000 0.000 44.852 :1S 003: 1S -91.802650871 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059812 0.000000 14883.188202 14889.248014 :RTO002: 2 27.395208 0.000000 31233.449367 31260.844575 :RTO003: 3 71.056363 0.000000 1081.934067 1152.990430 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5273822 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2319686 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235514 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282350 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232741 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002564 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004295 :DIS : CHARGE DISTANCE ( 0.0017583 for atom 1 spin 1) 0.0008147 :BIG check (qbig,qrms,qtot) 0.586D-03 0.746D-03 0.815D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42189 DISTAN 0.0003794 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0008211 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 1.0152 Expected 0.0418 Next 0.0411 All 1.0173 :INFO : Bounds 0.562D-01 0.200D+00 0.243D+01 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 4.432 RED 1.015 PRED 0.042 NEXT 0.041 :INFO : DMIXM and Projections 0.562D-01 0.411D-01 :DIRP : |BROYD|= 0.223D-05 |PRATT|= 0.403D-03 ANGLE= 54.3 DEGREES :DIRB : |BROYD|= 0.943D-05 |PRATT|= 0.231D-02 ANGLE= 50.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341296 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232741 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784788 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442808 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.040 0.000 0.000 17.040 partial forces :FOR003: 3.ATOM 89.311 0.000 0.000 -89.311 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.040 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.311 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.040000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.311000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42262E+00 :EFG001: EFG = 0.28710 *10**21 V / m**2 V20 TOT/SRF= 0.24864 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14355 0.00000 0.00000 -0.14355 0.00000 0.00000 0.00000 -0.14355 0.00000 0.00000 -0.14355 0.00000 0.00000 0.00000 0.28710 0.00000 0.00000 0.28710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.15204 *10**21 V / m**2 V20 TOT/SRF= -1.86372 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07602 0.00000 0.00000 1.07602 0.00000 0.00000 0.00000 1.07602 0.00000 0.00000 1.07602 0.00000 0.00000 0.00000 -2.15204 0.00000 0.00000 -2.15204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12335 *10**21 V / m**2 V20 TOT/SRF= -0.97285 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56168 0.00000 0.00000 0.56168 0.00000 0.00000 0.00000 0.56168 0.00000 0.00000 0.56168 0.00000 0.00000 0.00000 -1.12335 0.00000 0.00000 -1.12335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.603 0.000 0.000 102.603 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.162 0.000 0.000 -134.162 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230562E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230562E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883332E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883332E-02 :DEN : DENSITY INTEGRALS = -6085.436683 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52150 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02777 0.52150 -0.54927 v5,v5c,v5x -1.21375 -0.45883 -0.75492 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69822 -0.69711 v5,v5c,v5x 0.00111 0.69822 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991534 -5.0991187 -3.5000531 -3.5000531 -3.4939563 :EIG00006: -3.4939563 -3.4925521 -3.4912167 -2.6569208 -2.6569208 :EIG00011: -2.6567017 -2.6567017 -2.6544016 -2.6541083 -1.2933903 :EIG00016: -1.2932059 -1.2927116 -1.2924397 -1.2921913 -1.2921913 :EIG00021: -1.2918463 -1.2918463 -1.2912729 -1.2912165 -0.3411358 :EIG00026: -0.1912989 0.0510833 0.1605565 0.2195724 0.2195724 :EIG00031: 0.2365438 0.3185776 0.3267345 0.3267345 0.3346430 :EIG00036: 0.3936836 0.4072023 0.4072023 0.4357345 0.5386750 :EIG00041: 0.6562970 0.6797250 0.6797250 0.7231789 0.7357255 :EIG00046: 0.8017248 0.8206442 0.8206442 0.9997660 1.0036237 :EIG00051: 1.0963889 1.1740991 1.1740991 1.2265365 1.2309435 :EIG00056: 1.3162662 1.3192290 1.3192290 1.5213242 1.5213242 :EIG00061: 1.5232882 1.5232882 1.5713369 1.6143072 1.6514633 :EIG00066: 1.6514633 1.6726676 1.7211980 1.7273598 1.8539601 :EIG00071: 1.9640878 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181964 0.244006 2.00000000 :BAN00031: 31 0.222237 0.268783 2.00000000 :BAN00032: 32 0.235804 0.334138 2.00000000 :BAN00033: 33 0.265495 0.334138 2.00000000 :BAN00034: 34 0.273495 0.348061 2.00000000 :BAN00035: 35 0.287821 0.376412 2.00000000 :BAN00036: 36 0.298929 0.393688 1.93037511 :BAN00037: 37 0.338682 0.422916 1.89583002 :BAN00038: 38 0.339146 0.429670 1.86922803 :BAN00039: 39 0.369312 0.524277 0.19877429 :BAN00040: 40 0.369877 0.554691 0.10579255 :BAN00041: 41 0.439824 0.662260 0.00000000 :BAN00042: 42 0.439863 0.679755 0.00000000 :BAN00043: 43 0.601494 0.820706 0.00000000 :BAN00044: 44 0.605676 0.839683 0.00000000 :BAN00045: 45 0.631618 0.911813 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88771 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232602 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2484 0.0254 2.1571 4.3517 0.0000 1.3162 1.2513 1.2183 2.4626 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1634 -0.2509 6.0952 -3.4390 0.0150 -0.5049 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1783 0.4136 0.2129 6.2334 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.181427 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124754 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9774 0.0093 0.3882 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0380 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3724 0.1373 1.0563 0.2173 0.0580 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.196521 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878924 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1364 -4.7860 6.0411 -2.6363 0.0086 -0.2623 0.0015 -0.4347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1899 0.3358 0.2221 0.0988 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.120388 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 76.000008 :SUM : SUM OF EIGENVALUES = -114.308191382 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3426741335 = 26.1858288708 sum_i Sigma_oo(i)*n(i)/2= 81.9941392029 *n/2= 82.0769520336 :EORB -0.695926076298 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397308104 Ry :2S 001: 2S -59.323795708 Ry :2PP001: 2P* -51.025810576 Ry :2P 001: 2P -50.108403988 Ry :3S 001: 3S -5.989465731 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.565 0.000 0.000 -85.565 :1S 002: 1S -804.518726223 Ry :2S 002: 2S -99.917550489 Ry :2PP002: 2P* -88.775858373 Ry :2P 002: 2P -86.433326275 Ry :3S 002: 3S -11.515443370 Ry :3PP002: 3P* -7.842975593 Ry :3P 002: 3P -7.528727659 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.852 0.000 0.000 44.852 :1S 003: 1S -91.802650831 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059813 0.000000 14883.188197 14889.248011 :RTO002: 2 27.395209 0.000000 31233.449367 31260.844577 :RTO003: 3 71.056362 0.000000 1081.934067 1152.990429 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5273838 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2319720 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235518 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789238 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99628 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341296 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232741 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784788 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002567 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004297 :DIS : CHARGE DISTANCE ( 0.0017561 for atom 1 spin 1) 0.0008142 :BIG check (qbig,qrms,qtot) 0.585D-03 0.745D-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 5.42189 DISTAN 0.0003792 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0008207 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 0.9996 Expected 0.0411 Next 0.0409 All 0.9995 :INFO : Bounds 0.563D-01 0.200D+00 0.244D+01 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 4.440 RED 1.000 PRED 0.041 NEXT 0.041 :INFO : DMIXM and Projections 0.563D-01 0.409D-01 :DIRP : |BROYD|= 0.307D-04 |PRATT|= 0.404D-03 ANGLE= 103.6 DEGREES :DIRB : |BROYD|= 0.917D-04 |PRATT|= 0.231D-02 ANGLE= 97.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282480 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341220 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232751 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784788 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442804 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.038 0.000 0.000 17.038 partial forces :FOR003: 3.ATOM 89.310 0.000 0.000 -89.310 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.038 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.310 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.038000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.310000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42261E+00 :EFG001: EFG = 0.28693 *10**21 V / m**2 V20 TOT/SRF= 0.24849 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14347 0.00000 0.00000 -0.14347 0.00000 0.00000 0.00000 -0.14347 0.00000 0.00000 -0.14347 0.00000 0.00000 0.00000 0.28693 0.00000 0.00000 0.28693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.15195 *10**21 V / m**2 V20 TOT/SRF= -1.86364 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07598 0.00000 0.00000 1.07598 0.00000 0.00000 0.00000 1.07598 0.00000 0.00000 1.07598 0.00000 0.00000 0.00000 -2.15195 0.00000 0.00000 -2.15195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12339 *10**21 V / m**2 V20 TOT/SRF= -0.97288 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56169 0.00000 0.00000 0.56169 0.00000 0.00000 0.00000 0.56169 0.00000 0.00000 0.56169 0.00000 0.00000 0.00000 -1.12339 0.00000 0.00000 -1.12339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.471 0.000 0.000 102.471 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.134 0.000 0.000 -134.134 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125224E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230585E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230585E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883341E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883341E-02 :DEN : DENSITY INTEGRALS = -6085.436336 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52150 -0.45884 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02777 0.52150 -0.54927 v5,v5c,v5x -1.21376 -0.45884 -0.75492 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69822 -0.69711 v5,v5c,v5x 0.00111 0.69822 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991524 -5.0991176 -3.5000623 -3.5000623 -3.4939656 :EIG00006: -3.4939656 -3.4925618 -3.4912263 -2.6569199 -2.6569199 :EIG00011: -2.6567008 -2.6567008 -2.6544007 -2.6541074 -1.2933885 :EIG00016: -1.2932042 -1.2927098 -1.2924379 -1.2921894 -1.2921894 :EIG00021: -1.2918444 -1.2918444 -1.2912709 -1.2912145 -0.3411360 :EIG00026: -0.1912986 0.0510835 0.1605514 0.2195665 0.2195665 :EIG00031: 0.2365362 0.3185718 0.3267293 0.3267293 0.3346359 :EIG00036: 0.3936751 0.4071988 0.4071988 0.4357258 0.5386774 :EIG00041: 0.6562974 0.6797234 0.6797234 0.7231782 0.7357226 :EIG00046: 0.8017246 0.8206453 0.8206453 0.9997657 1.0036240 :EIG00051: 1.0963884 1.1740984 1.1740984 1.2265381 1.2309456 :EIG00056: 1.3162667 1.3192294 1.3192294 1.5213242 1.5213242 :EIG00061: 1.5232899 1.5232899 1.5713379 1.6143055 1.6514632 :EIG00066: 1.6514632 1.6726676 1.7211963 1.7273588 1.8539614 :EIG00071: 1.9640877 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181961 0.244001 2.00000000 :BAN00031: 31 0.222233 0.268777 2.00000000 :BAN00032: 32 0.235800 0.334131 2.00000000 :BAN00033: 33 0.265492 0.334131 2.00000000 :BAN00034: 34 0.273489 0.348053 2.00000000 :BAN00035: 35 0.287814 0.376407 2.00000000 :BAN00036: 36 0.298927 0.393679 1.93037373 :BAN00037: 37 0.338674 0.422913 1.89583886 :BAN00038: 38 0.339138 0.429667 1.86923984 :BAN00039: 39 0.369304 0.524274 0.19876464 :BAN00040: 40 0.369868 0.554691 0.10578292 :BAN00041: 41 0.439818 0.662260 0.00000000 :BAN00042: 42 0.439857 0.679754 0.00000000 :BAN00043: 43 0.601492 0.820707 0.00000000 :BAN00044: 44 0.605674 0.839683 0.00000000 :BAN00045: 45 0.631617 0.911813 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88771 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2484 0.0254 2.1571 4.3517 0.0000 1.3163 1.2513 1.2183 2.4626 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1634 -0.2509 6.0952 -3.4390 0.0150 -0.5049 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1783 0.4136 0.2129 6.2335 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.181174 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124735 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0380 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3724 0.1373 1.0562 0.2173 0.0580 0.3048 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.196483 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1364 -4.7860 6.0411 -2.6363 0.0086 -0.2623 0.0015 -0.4347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2406 0.1899 0.3358 0.2221 0.0988 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.120365 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.308371976 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3426741335 = 26.1858288708 sum_i Sigma_oo(i)*n(i)/2= 81.9941392029 *n/2= 82.0769520336 :EORB -0.695926076298 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397317900 Ry :2S 001: 2S -59.323806621 Ry :2PP001: 2P* -51.025821381 Ry :2P 001: 2P -50.108414802 Ry :3S 001: 3S -5.989475385 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.489 0.000 0.000 -85.489 :1S 002: 1S -804.518724382 Ry :2S 002: 2S -99.917548558 Ry :2PP002: 2P* -88.775856456 Ry :2P 002: 2P -86.433324357 Ry :3S 002: 3S -11.515441424 Ry :3PP002: 3P* -7.842973658 Ry :3P 002: 3P -7.528725727 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.847 0.000 0.000 44.847 :1S 003: 1S -91.802652175 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059830 0.000000 14883.188229 14889.248059 :RTO002: 2 27.395138 0.000000 31233.449346 31260.844484 :RTO003: 3 71.056309 0.000000 1081.934071 1152.990380 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5273071 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2320395 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235324 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789093 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341220 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232751 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784788 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016923 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002385 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004161 :DIS : CHARGE DISTANCE ( 0.0016923 for atom 1 spin 1) 0.0007823 :BIG check (qbig,qrms,qtot) 0.564D-03 0.718D-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 5.42190 DISTAN 0.0003791 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0008152 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 0.9965 Expected 0.0409 Next 0.0393 All 0.9935 :INFO : Bounds 0.566D-01 0.200D+00 0.254D+01 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 4.451 RED 0.997 PRED 0.041 NEXT 0.039 :INFO : DMIXM and Projections 0.566D-01 0.393D-01 :DIRP : |BROYD|= 0.555D-04 |PRATT|= 0.407D-03 ANGLE= 53.3 DEGREES :DIRB : |BROYD|= 0.234D-03 |PRATT|= 0.231D-02 ANGLE= 46.6 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282637 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232689 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784776 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442825 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.982 0.000 0.000 16.982 partial forces :FOR003: 3.ATOM 89.287 0.000 0.000 -89.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.982 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.982000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.287000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42261E+00 :EFG001: EFG = 0.28701 *10**21 V / m**2 V20 TOT/SRF= 0.24856 0.02274 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14351 0.00000 0.00000 -0.14351 0.00000 0.00000 0.00000 -0.14351 0.00000 0.00000 -0.14351 0.00000 0.00000 0.00000 0.28701 0.00000 0.00000 0.28701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.15218 *10**21 V / m**2 V20 TOT/SRF= -1.86385 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07609 0.00000 0.00000 1.07609 0.00000 0.00000 0.00000 1.07609 0.00000 0.00000 1.07609 0.00000 0.00000 0.00000 -2.15218 0.00000 0.00000 -2.15218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12332 *10**21 V / m**2 V20 TOT/SRF= -0.97283 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56166 0.00000 0.00000 0.56166 0.00000 0.00000 0.00000 0.56166 0.00000 0.00000 0.56166 0.00000 0.00000 0.00000 -1.12332 0.00000 0.00000 -1.12332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.439 0.000 0.000 102.439 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.128 0.000 0.000 -134.128 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125274E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125274E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230516E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883376E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883376E-02 :DEN : DENSITY INTEGRALS = -6085.436556 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45884 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02777 0.52151 -0.54927 v5,v5c,v5x -1.21377 -0.45884 -0.75492 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69822 -0.69711 v5,v5c,v5x 0.00111 0.69822 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991539 -5.0991192 -3.5000579 -3.5000579 -3.4939611 :EIG00006: -3.4939611 -3.4925559 -3.4912205 -2.6569216 -2.6569216 :EIG00011: -2.6567025 -2.6567025 -2.6544026 -2.6541093 -1.2933902 :EIG00016: -1.2932059 -1.2927115 -1.2924396 -1.2921911 -1.2921911 :EIG00021: -1.2918462 -1.2918462 -1.2912727 -1.2912163 -0.3411365 :EIG00026: -0.1912991 0.0510840 0.1605521 0.2195689 0.2195689 :EIG00031: 0.2365386 0.3185753 0.3267315 0.3267315 0.3346397 :EIG00036: 0.3936781 0.4072005 0.4072005 0.4357295 0.5386779 :EIG00041: 0.6562973 0.6797250 0.6797250 0.7231803 0.7357234 :EIG00046: 0.8017257 0.8206461 0.8206461 0.9997666 1.0036251 :EIG00051: 1.0963898 1.1740986 1.1740986 1.2265394 1.2309459 :EIG00056: 1.3162670 1.3192299 1.3192299 1.5213248 1.5213248 :EIG00061: 1.5232907 1.5232907 1.5713383 1.6143051 1.6514646 :EIG00066: 1.6514646 1.6726691 1.7211978 1.7273586 1.8539620 :EIG00071: 1.9640890 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181961 0.244003 2.00000000 :BAN00031: 31 0.222235 0.268780 2.00000000 :BAN00032: 32 0.235801 0.334134 2.00000000 :BAN00033: 33 0.265493 0.334134 2.00000000 :BAN00034: 34 0.273492 0.348057 2.00000000 :BAN00035: 35 0.287817 0.376409 2.00000000 :BAN00036: 36 0.298929 0.393682 1.93037483 :BAN00037: 37 0.338677 0.422914 1.89583831 :BAN00038: 38 0.339141 0.429668 1.86924005 :BAN00039: 39 0.369308 0.524276 0.19876100 :BAN00040: 40 0.369873 0.554691 0.10578581 :BAN00041: 41 0.439822 0.662260 0.00000000 :BAN00042: 42 0.439861 0.679755 0.00000000 :BAN00043: 43 0.601494 0.820708 0.00000000 :BAN00044: 44 0.605677 0.839684 0.00000000 :BAN00045: 45 0.631619 0.911813 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88771 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232643 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2484 0.0254 2.1571 4.3517 0.0000 1.3163 1.2513 1.2183 2.4626 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1634 -0.2509 6.0952 -3.4390 0.0150 -0.5049 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1783 0.4136 0.2129 6.2334 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.181743 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124745 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0380 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3724 0.1373 1.0562 0.2173 0.0580 0.3048 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.196556 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878912 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1364 -4.7860 6.0411 -2.6363 0.0086 -0.2623 0.0015 -0.4347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2406 0.1899 0.3358 0.2221 0.0988 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.120369 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.308328615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3426741335 = 26.1858288708 sum_i Sigma_oo(i)*n(i)/2= 81.9941392029 *n/2= 82.0769520336 :EORB -0.695926076298 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397305950 Ry :2S 001: 2S -59.323796119 Ry :2PP001: 2P* -51.025810603 Ry :2P 001: 2P -50.108404050 Ry :3S 001: 3S -5.989470133 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.477 0.000 0.000 -85.477 :1S 002: 1S -804.518724037 Ry :2S 002: 2S -99.917548623 Ry :2PP002: 2P* -88.775856416 Ry :2P 002: 2P -86.433324330 Ry :3S 002: 3S -11.515443203 Ry :3PP002: 3P* -7.842975437 Ry :3P 002: 3P -7.528727530 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.850 0.000 0.000 44.850 :1S 003: 1S -91.802659561 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059844 0.000000 14883.188169 14889.248013 :RTO002: 2 27.395199 0.000000 31233.449209 31260.844407 :RTO003: 3 71.056393 0.000000 1081.934075 1152.990468 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5273332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2320136 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235430 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282637 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232689 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784776 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017254 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002528 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004183 :DIS : CHARGE DISTANCE ( 0.0017254 for atom 1 spin 1) 0.0007988 :BIG check (qbig,qrms,qtot) 0.575D-03 0.732D-03 0.799D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42189 DISTAN 0.0003772 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0008146 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 0.9972 Expected 0.0393 Next 0.2618 All 0.9991 :INFO : Bounds 0.567D-01 0.200D+00 0.382D+00 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 4.952 RED 0.997 PRED 0.039 NEXT 0.262 :INFO : DMIXM and Projections 0.567D-01 0.262D+00 :DIRP : |BROYD|= 0.800D-02 |PRATT|= 0.451D-03 ANGLE= 42.8 DEGREES :DIRB : |BROYD|= 0.319D-01 |PRATT|= 0.232D-02 ANGLE= 28.9 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5299181 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339085 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1227802 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783523 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442818 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.962 0.000 0.000 16.962 partial forces :FOR003: 3.ATOM 89.278 0.000 0.000 -89.278 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.962 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.278 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.962000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.278000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42241E+00 :EFG001: EFG = 0.29308 *10**21 V / m**2 V20 TOT/SRF= 0.25382 0.02199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14654 0.00000 0.00000 -0.14654 0.00000 0.00000 0.00000 -0.14654 0.00000 0.00000 -0.14654 0.00000 0.00000 0.00000 0.29308 0.00000 0.00000 0.29308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.22021 *10**21 V / m**2 V20 TOT/SRF= -1.92276 -0.01053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.11010 0.00000 0.00000 1.11010 0.00000 0.00000 0.00000 1.11010 0.00000 0.00000 1.11010 0.00000 0.00000 0.00000 -2.22021 0.00000 0.00000 -2.22021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43304E+00 :EFG003: EFG = -1.11864 *10**21 V / m**2 V20 TOT/SRF= -0.96877 -0.02381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55932 0.00000 0.00000 0.55932 0.00000 0.00000 0.00000 0.55932 0.00000 0.00000 0.55932 0.00000 0.00000 0.00000 -1.11864 0.00000 0.00000 -1.11864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.025 0.000 0.000 101.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.079 0.000 0.000 -133.079 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124293E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124293E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215498E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215498E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1886837E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1886837E-02 :DEN : DENSITY INTEGRALS = -6085.420200 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52177 -0.45955 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02750 0.52177 -0.54927 v5,v5c,v5x -1.21431 -0.45955 -0.75475 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00114 0.69827 -0.69713 v5,v5c,v5x 0.00114 0.69827 -0.69713 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990915 -5.0990567 -3.5003985 -3.5003985 -3.4943025 :EIG00006: -3.4943025 -3.4927001 -3.4913647 -2.6568623 -2.6568623 :EIG00011: -2.6566432 -2.6566432 -2.6543562 -2.6540630 -1.2935274 :EIG00016: -1.2933430 -1.2928480 -1.2925761 -1.2923196 -1.2923196 :EIG00021: -1.2919746 -1.2919746 -1.2913981 -1.2913418 -0.3412089 :EIG00026: -0.1913569 0.0510282 0.1602571 0.2194141 0.2194141 :EIG00031: 0.2362191 0.3184672 0.3265839 0.3265839 0.3345104 :EIG00036: 0.3932791 0.4071049 0.4071049 0.4353976 0.5387194 :EIG00041: 0.6562678 0.6796818 0.6796818 0.7232182 0.7355350 :EIG00046: 0.8018094 0.8206642 0.8206642 0.9997491 1.0036277 :EIG00051: 1.0964055 1.1740798 1.1740798 1.2266283 1.2309612 :EIG00056: 1.3163026 1.3192277 1.3192277 1.5213443 1.5213443 :EIG00061: 1.5233177 1.5233177 1.5713251 1.6142004 1.6514936 :EIG00066: 1.6514936 1.6727434 1.7211468 1.7273204 1.8539616 :EIG00071: 1.9641193 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181785 0.243823 2.00000000 :BAN00031: 31 0.222142 0.268574 2.00000000 :BAN00032: 32 0.235678 0.333960 2.00000000 :BAN00033: 33 0.265328 0.333960 2.00000000 :BAN00034: 34 0.273297 0.347869 2.00000000 :BAN00035: 35 0.287598 0.376291 2.00000000 :BAN00036: 36 0.298870 0.393283 1.93041376 :BAN00037: 37 0.338386 0.422812 1.89638855 :BAN00038: 38 0.338821 0.429558 1.87010303 :BAN00039: 39 0.369107 0.524206 0.19766401 :BAN00040: 40 0.369673 0.554635 0.10543065 :BAN00041: 41 0.439661 0.662230 0.00000000 :BAN00042: 42 0.439701 0.679712 0.00000000 :BAN00043: 43 0.601474 0.820755 0.00000000 :BAN00044: 44 0.605682 0.839681 0.00000000 :BAN00045: 45 0.631594 0.911733 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88746 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2504 0.0254 2.1570 4.3518 0.0000 1.3163 1.2529 1.2187 2.4625 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1636 -0.2509 6.0953 -3.4392 0.0150 -0.5048 0.0044 -0.6602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1782 0.4135 0.2127 6.2354 0.3246 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.245850 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124503 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9774 0.0093 0.3882 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2165 0.0772 -0.2021 9.9194 -1.2921 0.0002 -2.0378 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3725 0.1371 1.0560 0.2172 0.0580 0.3046 0.0091 0.3225 :VZZ002: EFG INSIDE SPHERE 2 = -2.204091 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2305 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1364 -4.7861 6.0410 -2.6362 0.0086 -0.2624 0.0015 -0.4349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2405 0.1898 0.3356 0.2219 0.0987 0.2562 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.119269 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.317694944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3426741335 = 26.1858288708 sum_i Sigma_oo(i)*n(i)/2= 81.9941392029 *n/2= 82.0769520336 :EORB -0.695926076298 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397379168 Ry :2S 001: 2S -59.323992032 Ry :2PP001: 2P* -51.025989472 Ry :2P 001: 2P -50.108584434 Ry :3S 001: 3S -5.989747734 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.852 0.000 0.000 -84.852 :1S 002: 1S -804.518750274 Ry :2S 002: 2S -99.917576109 Ry :2PP002: 2P* -88.775880417 Ry :2P 002: 2P -86.433348745 Ry :3S 002: 3S -11.515576785 Ry :3PP002: 3P* -7.843109557 Ry :3P 002: 3P -7.528863377 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.751 0.000 0.000 44.751 :1S 003: 1S -91.802776953 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060604 0.000000 14883.191312 14889.251916 :RTO002: 2 27.396617 0.000000 31233.438286 31260.834903 :RTO003: 3 71.053541 0.000000 1081.933693 1152.987234 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5249714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340475 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233012 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5299181 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339085 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1227802 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783523 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005351 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005885 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002657 :DIS : CHARGE DISTANCE ( 0.0005885 for atom 2 spin 1) 0.0004631 :BIG check (qbig,qrms,qtot) 0.196D-03 0.342D-03 0.463D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41948 DISTAN 0.0002668 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0001674 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 0.5208 Expected 0.2618 Next 0.9965 All 0.2368 :INFO : Bounds 0.113D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.412 RED 0.521 PRED 0.262 NEXT 0.997 :INFO : DMIXM and Projections 0.100D+00 0.997D+00 :DIRP : |BROYD|= 0.494D-03 |PRATT|= 0.504D-03 ANGLE= 12.9 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.969D-03 ANGLE= 25.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5298229 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339207 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228197 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783481 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.443307 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.173 0.000 0.000 16.173 partial forces :FOR003: 3.ATOM 88.328 0.000 0.000 -88.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.173 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.173000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.328000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42242E+00 :EFG001: EFG = 0.29134 *10**21 V / m**2 V20 TOT/SRF= 0.25231 0.02203 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14567 0.00000 0.00000 -0.14567 0.00000 0.00000 0.00000 -0.14567 0.00000 0.00000 -0.14567 0.00000 0.00000 0.00000 0.29134 0.00000 0.00000 0.29134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.21924 *10**21 V / m**2 V20 TOT/SRF= -1.92192 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10962 0.00000 0.00000 1.10962 0.00000 0.00000 0.00000 1.10962 0.00000 0.00000 1.10962 0.00000 0.00000 0.00000 -2.21924 0.00000 0.00000 -2.21924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43303E+00 :EFG003: EFG = -1.11913 *10**21 V / m**2 V20 TOT/SRF= -0.96919 -0.02382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55956 0.00000 0.00000 0.55956 0.00000 0.00000 0.00000 0.55956 0.00000 0.00000 0.55956 0.00000 0.00000 0.00000 -1.11913 0.00000 0.00000 -1.11913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.829 0.000 0.000 100.829 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.017 0.000 0.000 -133.017 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123733E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123733E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215336E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215336E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1886437E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1886437E-02 :DEN : DENSITY INTEGRALS = -6085.420717 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52177 -0.45953 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02750 0.52177 -0.54927 v5,v5c,v5x -1.21429 -0.45953 -0.75476 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00114 0.69826 -0.69712 v5,v5c,v5x 0.00114 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991008 -5.0990660 -3.5003851 -3.5003851 -3.4942890 :EIG00006: -3.4942890 -3.4927025 -3.4913671 -2.6568713 -2.6568713 :EIG00011: -2.6566523 -2.6566523 -2.6543649 -2.6540716 -1.2935166 :EIG00016: -1.2933322 -1.2928374 -1.2925656 -1.2923088 -1.2923088 :EIG00021: -1.2919639 -1.2919639 -1.2913875 -1.2913311 -0.3412057 :EIG00026: -0.1913527 0.0510307 0.1602654 0.2194178 0.2194178 :EIG00031: 0.2362338 0.3184670 0.3265883 0.3265883 0.3345094 :EIG00036: 0.3932931 0.4071071 0.4071071 0.4354146 0.5387206 :EIG00041: 0.6562676 0.6796846 0.6796846 0.7232149 0.7355402 :EIG00046: 0.8018031 0.8206649 0.8206649 0.9997477 1.0036244 :EIG00051: 1.0964048 1.1740776 1.1740776 1.2266268 1.2309617 :EIG00056: 1.3163018 1.3192281 1.3192281 1.5213410 1.5213410 :EIG00061: 1.5233192 1.5233192 1.5713241 1.6141988 1.6514919 :EIG00066: 1.6514919 1.6727389 1.7211506 1.7273157 1.8539598 :EIG00071: 1.9641178 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181788 0.243828 2.00000000 :BAN00031: 31 0.222145 0.268580 2.00000000 :BAN00032: 32 0.235679 0.333964 2.00000000 :BAN00033: 33 0.265332 0.333964 2.00000000 :BAN00034: 34 0.273302 0.347872 2.00000000 :BAN00035: 35 0.287604 0.376292 2.00000000 :BAN00036: 36 0.298874 0.393297 1.93041273 :BAN00037: 37 0.338393 0.422814 1.89636674 :BAN00038: 38 0.338830 0.429561 1.87006578 :BAN00039: 39 0.369111 0.524209 0.19771187 :BAN00040: 40 0.369677 0.554640 0.10544288 :BAN00041: 41 0.439666 0.662230 0.00000000 :BAN00042: 42 0.439706 0.679714 0.00000000 :BAN00043: 43 0.601474 0.820753 0.00000000 :BAN00044: 44 0.605681 0.839680 0.00000000 :BAN00045: 45 0.631596 0.911736 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88747 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236686 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2526 0.0254 2.1569 4.3517 0.0000 1.3152 1.2540 1.2164 2.4670 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0960 -3.4388 0.0149 -0.5066 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2812 0.1781 0.4126 0.2129 6.2377 0.3246 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.179560 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124203 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7449 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6223 -0.2170 0.0797 -0.2012 9.9194 -1.2921 0.0002 -2.0263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3801 0.1359 1.0534 0.2175 0.0579 0.3048 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.198415 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877883 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1394 -4.7796 6.0409 -2.6363 0.0085 -0.2632 0.0015 -0.4349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2373 0.1909 0.3355 0.2220 0.0987 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116550 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316758041 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3662218763 = 26.1891137089 sum_i Sigma_oo(i)*n(i)/2= 82.0150528988 *n/2= 82.0446046066 :EORB -0.68770963717 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397380324 Ry :2S 001: 2S -59.323986305 Ry :2PP001: 2P* -51.025984716 Ry :2P 001: 2P -50.108579592 Ry :3S 001: 3S -5.989739449 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.686 0.000 0.000 -84.686 :1S 002: 1S -804.518754355 Ry :2S 002: 2S -99.917578418 Ry :2PP002: 2P* -88.775883368 Ry :2P 002: 2P -86.433351619 Ry :3S 002: 3S -11.515565902 Ry :3PP002: 3P* -7.843098636 Ry :3P 002: 3P -7.528852259 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.718 0.000 0.000 44.718 :1S 003: 1S -91.802777432 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059509 0.000000 14883.190873 14889.250383 :RTO002: 2 27.393869 0.000000 31233.439437 31260.833306 :RTO003: 3 71.052959 0.000000 1081.933747 1152.986707 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5223894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2360563 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230010 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8778828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5298229 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339207 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228197 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783481 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019903 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004081 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005412 :DIS : CHARGE DISTANCE ( 0.0019903 for atom 1 spin 1) 0.0009798 :BIG check (qbig,qrms,qtot) 0.663D-03 0.858D-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 5.41961 DISTAN 0.0002401 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0004663 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 2.0702 Expected 0.9965 Next 0.3961 All 2.4271 :INFO : Bounds 0.502D-01 0.200D+00 0.252D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.402 RED 2.070 PRED 0.997 NEXT 0.396 :INFO : DMIXM and Projections 0.502D-01 0.396D+00 :DIRP : |BROYD|= 0.196D-03 |PRATT|= 0.226D-03 ANGLE= 98.4 DEGREES :DIRB : |BROYD|= 0.100D-02 |PRATT|= 0.118D-02 ANGLE= 80.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5298116 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228043 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783614 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434448 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.143 0.000 0.000 16.143 partial forces :FOR003: 3.ATOM 88.299 0.000 0.000 -88.299 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.143 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.299 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.143000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.299000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42242E+00 :EFG001: EFG = 0.29021 *10**21 V / m**2 V20 TOT/SRF= 0.25133 0.02202 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14511 0.00000 0.00000 -0.14511 0.00000 0.00000 0.00000 -0.14511 0.00000 0.00000 -0.14511 0.00000 0.00000 0.00000 0.29021 0.00000 0.00000 0.29021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.21668 *10**21 V / m**2 V20 TOT/SRF= -1.91970 -0.01051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10834 0.00000 0.00000 1.10834 0.00000 0.00000 0.00000 1.10834 0.00000 0.00000 1.10834 0.00000 0.00000 0.00000 -2.21668 0.00000 0.00000 -2.21668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43303E+00 :EFG003: EFG = -1.11909 *10**21 V / m**2 V20 TOT/SRF= -0.96916 -0.02381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55954 0.00000 0.00000 0.55954 0.00000 0.00000 0.00000 0.55954 0.00000 0.00000 0.55954 0.00000 0.00000 0.00000 -1.11909 0.00000 0.00000 -1.11909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.146 0.000 0.000 101.146 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.112 0.000 0.000 -133.112 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123930E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123930E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215885E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215885E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1886227E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1886227E-02 :DEN : DENSITY INTEGRALS = -6085.421663 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52176 -0.45952 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02751 0.52176 -0.54927 v5,v5c,v5x -1.21428 -0.45952 -0.75476 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00114 0.69826 -0.69713 v5,v5c,v5x 0.00114 0.69826 -0.69713 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990978 -5.0990630 -3.5003659 -3.5003659 -3.4942697 :EIG00006: -3.4942697 -3.4926771 -3.4913417 -2.6568683 -2.6568683 :EIG00011: -2.6566493 -2.6566493 -2.6543624 -2.6540692 -1.2935219 :EIG00016: -1.2933375 -1.2928427 -1.2925708 -1.2923161 -1.2923161 :EIG00021: -1.2919711 -1.2919711 -1.2913953 -1.2913390 -0.3412065 :EIG00026: -0.1913545 0.0510297 0.1602746 0.2194305 0.2194305 :EIG00031: 0.2362462 0.3184822 0.3265994 0.3265994 0.3345279 :EIG00036: 0.3933104 0.4071149 0.4071149 0.4354302 0.5387152 :EIG00041: 0.6562667 0.6796894 0.6796894 0.7232201 0.7355469 :EIG00046: 0.8018072 0.8206628 0.8206628 0.9997505 1.0036262 :EIG00051: 1.0964072 1.1740804 1.1740804 1.2266264 1.2309570 :EIG00056: 1.3163025 1.3192282 1.3192282 1.5213433 1.5213433 :EIG00061: 1.5233162 1.5233162 1.5713229 1.6142029 1.6514942 :EIG00066: 1.6514942 1.6727420 1.7211533 1.7273197 1.8539593 :EIG00071: 1.9641204 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181795 0.243837 2.00000000 :BAN00031: 31 0.222153 0.268594 2.00000000 :BAN00032: 32 0.235687 0.333978 2.00000000 :BAN00033: 33 0.265340 0.333978 2.00000000 :BAN00034: 34 0.273314 0.347890 2.00000000 :BAN00035: 35 0.287619 0.376302 2.00000000 :BAN00036: 36 0.298876 0.393315 1.93041269 :BAN00037: 37 0.338411 0.422821 1.89635494 :BAN00038: 38 0.338847 0.429567 1.87005157 :BAN00039: 39 0.369131 0.524214 0.19771838 :BAN00040: 40 0.369697 0.554638 0.10546242 :BAN00041: 41 0.439680 0.662229 0.00000000 :BAN00042: 42 0.439721 0.679719 0.00000000 :BAN00043: 43 0.601481 0.820753 0.00000000 :BAN00044: 44 0.605687 0.839682 0.00000000 :BAN00045: 45 0.631599 0.911737 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88748 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236538 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2525 0.0254 2.1569 4.3517 0.0000 1.3152 1.2539 1.2164 2.4669 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0960 -3.4388 0.0149 -0.5066 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2812 0.1781 0.4126 0.2129 6.2376 0.3246 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.181619 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6223 -0.2170 0.0797 -0.2012 9.9194 -1.2921 0.0002 -2.0264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3801 0.1359 1.0534 0.2175 0.0579 0.3048 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.198846 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1394 -4.7796 6.0409 -2.6363 0.0085 -0.2632 0.0015 -0.4349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2373 0.1910 0.3355 0.2220 0.0987 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116590 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316349265 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3662218763 = 26.1891137089 sum_i Sigma_oo(i)*n(i)/2= 82.0150528988 *n/2= 82.0446046066 :EORB -0.68770963717 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397358616 Ry :2S 001: 2S -59.323958435 Ry :2PP001: 2P* -51.025957462 Ry :2P 001: 2P -50.108552287 Ry :3S 001: 3S -5.989717263 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.885 0.000 0.000 -84.885 :1S 002: 1S -804.518747908 Ry :2S 002: 2S -99.917576434 Ry :2PP002: 2P* -88.775880588 Ry :2P 002: 2P -86.433348939 Ry :3S 002: 3S -11.515572436 Ry :3PP002: 3P* -7.843105168 Ry :3P 002: 3P -7.528858898 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.735 0.000 0.000 44.735 :1S 003: 1S -91.802778111 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059506 0.000000 14883.190690 14889.250196 :RTO002: 2 27.394132 0.000000 31233.439305 31260.833437 :RTO003: 3 71.052889 0.000000 1081.933760 1152.986649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5225408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2359084 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230519 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5298116 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228043 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783614 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018349 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004405 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005330 :DIS : CHARGE DISTANCE ( 0.0018349 for atom 1 spin 1) 0.0009361 :BIG check (qbig,qrms,qtot) 0.612D-03 0.801D-03 0.936D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41963 DISTAN 0.0002429 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0004357 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 0.9736 Expected 0.3961 Next 0.3978 All 0.9372 :INFO : Bounds 0.535D-01 0.200D+00 0.251D+00 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.372 RED 0.974 PRED 0.396 NEXT 0.398 :INFO : DMIXM and Projections 0.535D-01 0.398D+00 :DIRP : |BROYD|= 0.670D-03 |PRATT|= 0.242D-03 ANGLE= 64.7 DEGREES :DIRB : |BROYD|= 0.209D-02 |PRATT|= 0.118D-02 ANGLE= 106.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5297145 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339182 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229145 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783101 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.261 0.000 0.000 16.261 partial forces :FOR003: 3.ATOM 88.377 0.000 0.000 -88.377 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.261 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.377 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.261000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.377000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.29589 *10**21 V / m**2 V20 TOT/SRF= 0.25625 0.02214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14795 0.00000 0.00000 -0.14795 0.00000 0.00000 0.00000 -0.14795 0.00000 0.00000 -0.14795 0.00000 0.00000 0.00000 0.29589 0.00000 0.00000 0.29589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.22289 *10**21 V / m**2 V20 TOT/SRF= -1.92508 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.11144 0.00000 0.00000 1.11144 0.00000 0.00000 0.00000 1.11144 0.00000 0.00000 1.11144 0.00000 0.00000 0.00000 -2.22289 0.00000 0.00000 -2.22289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43301E+00 :EFG003: EFG = -1.11958 *10**21 V / m**2 V20 TOT/SRF= -0.96959 -0.02388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55979 0.00000 0.00000 0.55979 0.00000 0.00000 0.00000 0.55979 0.00000 0.00000 0.55979 0.00000 0.00000 0.00000 -1.11958 0.00000 0.00000 -1.11958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.801 0.000 0.000 99.801 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.782 0.000 0.000 -132.782 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123249E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123249E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3214721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3214721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1887125E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1887125E-02 :DEN : DENSITY INTEGRALS = -6085.418936 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52177 -0.45948 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02750 0.52177 -0.54927 v5,v5c,v5x -1.21425 -0.45948 -0.75478 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00114 0.69826 -0.69712 v5,v5c,v5x 0.00114 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991136 -5.0990789 -3.5004207 -3.5004207 -3.4943250 :EIG00006: -3.4943250 -3.4927756 -3.4914404 -2.6568836 -2.6568836 :EIG00011: -2.6566645 -2.6566645 -2.6543734 -2.6540801 -1.2934894 :EIG00016: -1.2933050 -1.2928102 -1.2925383 -1.2922743 -1.2922743 :EIG00021: -1.2919294 -1.2919294 -1.2913506 -1.2912942 -0.3411967 :EIG00026: -0.1913422 0.0510399 0.1602617 0.2193881 0.2193881 :EIG00031: 0.2362202 0.3184248 0.3265632 0.3265632 0.3344579 :EIG00036: 0.3932701 0.4070884 0.4070884 0.4353901 0.5387361 :EIG00041: 0.6562736 0.6796705 0.6796705 0.7231921 0.7355342 :EIG00046: 0.8017799 0.8206703 0.8206703 0.9997393 1.0036188 :EIG00051: 1.0963940 1.1740692 1.1740692 1.2266178 1.2309773 :EIG00056: 1.3162939 1.3192273 1.3192273 1.5213308 1.5213308 :EIG00061: 1.5233265 1.5233265 1.5713298 1.6141959 1.6514805 :EIG00066: 1.6514805 1.6727204 1.7211453 1.7273064 1.8539623 :EIG00071: 1.9641047 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181784 0.243812 2.00000000 :BAN00031: 31 0.222124 0.268551 2.00000000 :BAN00032: 32 0.235663 0.333932 2.00000000 :BAN00033: 33 0.265321 0.333932 2.00000000 :BAN00034: 34 0.273280 0.347826 2.00000000 :BAN00035: 35 0.287572 0.376268 2.00000000 :BAN00036: 36 0.298870 0.393274 1.93040550 :BAN00037: 37 0.338360 0.422801 1.89635811 :BAN00038: 38 0.338802 0.429550 1.87003854 :BAN00039: 39 0.369063 0.524196 0.19779204 :BAN00040: 40 0.369629 0.554651 0.10540771 :BAN00041: 41 0.439630 0.662235 0.00000000 :BAN00042: 42 0.439671 0.679701 0.00000000 :BAN00043: 43 0.601451 0.820749 0.00000000 :BAN00044: 44 0.605656 0.839675 0.00000000 :BAN00045: 45 0.631589 0.911741 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88744 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48208 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.237002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2530 0.0254 2.1569 4.3517 0.0000 1.3154 1.2539 1.2164 2.4674 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0960 -3.4389 0.0149 -0.5065 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2812 0.1781 0.4126 0.2129 6.2381 0.3245 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.166909 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124053 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9773 0.0093 0.3881 0.7449 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6223 -0.2170 0.0797 -0.2012 9.9194 -1.2921 0.0002 -2.0263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3801 0.1359 1.0533 0.2175 0.0579 0.3048 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.195957 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1394 -4.7796 6.0409 -2.6363 0.0085 -0.2632 0.0015 -0.4349 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2373 0.1909 0.3355 0.2220 0.0987 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116527 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.317308187 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3662218763 = 26.1891137089 sum_i Sigma_oo(i)*n(i)/2= 82.0150528988 *n/2= 82.0446046066 :EORB -0.68770963717 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397437632 Ry :2S 001: 2S -59.324061552 Ry :2PP001: 2P* -51.026058390 Ry :2P 001: 2P -50.108653394 Ry :3S 001: 3S -5.989790696 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.026 0.000 0.000 -84.026 :1S 002: 1S -804.518782078 Ry :2S 002: 2S -99.917587835 Ry :2PP002: 2P* -88.775896232 Ry :2P 002: 2P -86.433364051 Ry :3S 002: 3S -11.515534056 Ry :3PP002: 3P* -7.843066735 Ry :3P 002: 3P -7.528819811 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.676 0.000 0.000 44.676 :1S 003: 1S -91.802752712 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059436 0.000000 14883.191346 14889.250781 :RTO002: 2 27.392843 0.000000 31233.440658 31260.833501 :RTO003: 3 71.053301 0.000000 1081.933696 1152.986997 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5220887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2363725 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228511 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8778669 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5297145 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339182 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229145 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783101 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023765 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005198 :DIS : CHARGE DISTANCE ( 0.0023765 for atom 1 spin 1) 0.0010767 :BIG check (qbig,qrms,qtot) 0.792D-03 0.100D-02 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 5.41971 DISTAN 0.0002276 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005474 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 1.1083 Expected 0.3978 Next 0.2771 All 1.2445 :INFO : Bounds 0.430D-01 0.200D+00 0.361D+00 0.430D-01 :DIRM : MEMORY 8/8 RESCALE 4.394 RED 1.108 PRED 0.398 NEXT 0.277 :INFO : DMIXM and Projections 0.430D-01 0.277D+00 :DIRP : |BROYD|= 0.627D-03 |PRATT|= 0.183D-03 ANGLE= 38.1 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.118D-02 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5296718 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339151 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229135 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783354 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434524 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.775 0.000 0.000 15.775 partial forces :FOR003: 3.ATOM 88.106 0.000 0.000 -88.106 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.775 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.106 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.775000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.106000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.29021 *10**21 V / m**2 V20 TOT/SRF= 0.25133 0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14510 0.00000 0.00000 -0.14510 0.00000 0.00000 0.00000 -0.14510 0.00000 0.00000 -0.14510 0.00000 0.00000 0.00000 0.29021 0.00000 0.00000 0.29021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.21644 *10**21 V / m**2 V20 TOT/SRF= -1.91949 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10822 0.00000 0.00000 1.10822 0.00000 0.00000 0.00000 1.10822 0.00000 0.00000 1.10822 0.00000 0.00000 0.00000 -2.21644 0.00000 0.00000 -2.21644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43301E+00 :EFG003: EFG = -1.11995 *10**21 V / m**2 V20 TOT/SRF= -0.96991 -0.02383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55998 0.00000 0.00000 0.55998 0.00000 0.00000 0.00000 0.55998 0.00000 0.00000 0.55998 0.00000 0.00000 0.00000 -1.11995 0.00000 0.00000 -1.11995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.241 0.000 0.000 100.241 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.882 0.000 0.000 -132.882 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123211E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123211E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215588E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3215588E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1886020E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1886020E-02 :DEN : DENSITY INTEGRALS = -6085.420473 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52177 -0.45949 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02751 0.52177 -0.54928 v5,v5c,v5x -1.21426 -0.45949 -0.75477 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00115 0.69826 -0.69712 v5,v5c,v5x 0.00115 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991190 -5.0990842 -3.5003940 -3.5003940 -3.4942982 :EIG00006: -3.4942982 -3.4927467 -3.4914114 -2.6568894 -2.6568894 :EIG00011: -2.6566703 -2.6566703 -2.6543815 -2.6540883 -1.2934814 :EIG00016: -1.2932971 -1.2928025 -1.2925306 -1.2922725 -1.2922725 :EIG00021: -1.2919275 -1.2919275 -1.2913508 -1.2912944 -0.3411961 :EIG00026: -0.1913401 0.0510380 0.1602700 0.2194046 0.2194046 :EIG00031: 0.2362372 0.3184429 0.3265787 0.3265787 0.3344796 :EIG00036: 0.3932924 0.4070994 0.4070994 0.4354144 0.5387304 :EIG00041: 0.6562725 0.6796826 0.6796826 0.7232020 0.7355434 :EIG00046: 0.8017880 0.8206693 0.8206693 0.9997434 1.0036187 :EIG00051: 1.0963997 1.1740727 1.1740727 1.2266250 1.2309707 :EIG00056: 1.3163013 1.3192308 1.3192308 1.5213344 1.5213344 :EIG00061: 1.5233261 1.5233261 1.5713274 1.6141960 1.6514861 :EIG00066: 1.6514861 1.6727271 1.7211509 1.7273076 1.8539603 :EIG00071: 1.9641117 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181789 0.243824 2.00000000 :BAN00031: 31 0.222137 0.268568 2.00000000 :BAN00032: 32 0.235670 0.333951 2.00000000 :BAN00033: 33 0.265329 0.333951 2.00000000 :BAN00034: 34 0.273294 0.347848 2.00000000 :BAN00035: 35 0.287590 0.376280 2.00000000 :BAN00036: 36 0.298875 0.393297 1.93040754 :BAN00037: 37 0.338380 0.422810 1.89634464 :BAN00038: 38 0.338822 0.429558 1.87002001 :BAN00039: 39 0.369087 0.524205 0.19779502 :BAN00040: 40 0.369653 0.554650 0.10543280 :BAN00041: 41 0.439651 0.662234 0.00000000 :BAN00042: 42 0.439691 0.679713 0.00000000 :BAN00043: 43 0.601462 0.820751 0.00000000 :BAN00044: 44 0.605667 0.839679 0.00000000 :BAN00045: 45 0.631596 0.911743 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88746 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236842 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2528 0.0254 2.1569 4.3517 0.0000 1.3153 1.2539 1.2163 2.4673 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0960 -3.4389 0.0149 -0.5066 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2812 0.1781 0.4126 0.2129 6.2379 0.3245 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.168237 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3881 0.7449 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6223 -0.2170 0.0797 -0.2012 9.9194 -1.2921 0.0002 -2.0263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3801 0.1359 1.0533 0.2175 0.0579 0.3048 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.197193 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877891 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1394 -4.7796 6.0409 -2.6363 0.0085 -0.2632 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2373 0.1909 0.3355 0.2220 0.0987 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116545 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.316682813 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3662218763 = 26.1891137089 sum_i Sigma_oo(i)*n(i)/2= 82.0150528988 *n/2= 82.0446046066 :EORB -0.68770963717 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397440521 Ry :2S 001: 2S -59.324032864 Ry :2PP001: 2P* -51.026033490 Ry :2P 001: 2P -50.108628165 Ry :3S 001: 3S -5.989761592 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.272 0.000 0.000 -84.272 :1S 002: 1S -804.518748700 Ry :2S 002: 2S -99.917567920 Ry :2PP002: 2P* -88.775874306 Ry :2P 002: 2P -86.433342382 Ry :3S 002: 3S -11.515529256 Ry :3PP002: 3P* -7.843061973 Ry :3P 002: 3P -7.528815231 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.670 0.000 0.000 44.670 :1S 003: 1S -91.802782923 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059490 0.000000 14883.190670 14889.250161 :RTO002: 2 27.393068 0.000000 31233.441306 31260.834375 :RTO003: 3 71.053656 0.000000 1081.933833 1152.987489 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5222661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2362124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228985 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8778909 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5296718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339151 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229135 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783354 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021610 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003104 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004965 :DIS : CHARGE DISTANCE ( 0.0021610 for atom 1 spin 1) 0.0009893 :BIG check (qbig,qrms,qtot) 0.720D-03 0.914D-03 0.989D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41993 DISTAN 0.0002015 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005011 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 0.9004 Expected 0.2771 Next 0.2097 All 0.9146 :INFO : Bounds 0.470D-01 0.200D+00 0.477D+00 0.470D-01 :DIRM : MEMORY 8/8 RESCALE 4.420 RED 0.900 PRED 0.277 NEXT 0.210 :INFO : DMIXM and Projections 0.470D-01 0.210D+00 :DIRP : |BROYD|= 0.264D-02 |PRATT|= 0.179D-03 ANGLE= 37.5 DEGREES :DIRB : |BROYD|= 0.444D-02 |PRATT|= 0.118D-02 ANGLE= 72.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5293643 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338915 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230544 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434486 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.969 0.000 0.000 15.969 partial forces :FOR003: 3.ATOM 88.212 0.000 0.000 -88.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.969 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.212 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.969000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.212000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE194:194. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.27291 *10**21 V / m**2 V20 TOT/SRF= 0.23635 0.02221 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13646 0.00000 0.00000 -0.13646 0.00000 0.00000 0.00000 -0.13646 0.00000 0.00000 -0.13646 0.00000 0.00000 0.00000 0.27291 0.00000 0.00000 0.27291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19807 *10**21 V / m**2 V20 TOT/SRF= -1.90358 -0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09903 0.00000 0.00000 1.09903 0.00000 0.00000 0.00000 1.09903 0.00000 0.00000 1.09903 0.00000 0.00000 0.00000 -2.19807 0.00000 0.00000 -2.19807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12213 *10**21 V / m**2 V20 TOT/SRF= -0.97179 -0.02375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56106 0.00000 0.00000 0.56106 0.00000 0.00000 0.00000 0.56106 0.00000 0.00000 0.56106 0.00000 0.00000 0.00000 -1.12213 0.00000 0.00000 -1.12213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.237 0.000 0.000 100.237 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.877 0.000 0.000 -132.877 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122300E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122300E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3217773E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3217773E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882725E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882725E-02 :DEN : DENSITY INTEGRALS = -6085.423339 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52177 -0.45946 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02752 0.52177 -0.54929 v5,v5c,v5x -1.21424 -0.45946 -0.75478 :VZERY:v0,v0c,v0x -0.70625 0.00000 -0.70625 v5,v5c,v5x -0.70625 0.00000 -0.70625 :VZERX:v0,v0c,v0x 0.00117 0.69828 -0.69710 v5,v5c,v5x 0.00117 0.69828 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991566 -5.0991219 -3.5003557 -3.5003557 -3.4942597 :EIG00006: -3.4942597 -3.4927510 -3.4914157 -2.6569280 -2.6569280 :EIG00011: -2.6567089 -2.6567089 -2.6544237 -2.6541305 -1.2934079 :EIG00016: -1.2932235 -1.2927299 -1.2924580 -1.2922116 -1.2922116 :EIG00021: -1.2918666 -1.2918666 -1.2912943 -1.2912379 -0.3411800 :EIG00026: -0.1913152 0.0510446 0.1602883 0.2194189 0.2194189 :EIG00031: 0.2362736 0.3184452 0.3265967 0.3265967 0.3344802 :EIG00036: 0.3933320 0.4071113 0.4071113 0.4354617 0.5387351 :EIG00041: 0.6562775 0.6797082 0.6797082 0.7232066 0.7355649 :EIG00046: 0.8017854 0.8206752 0.8206752 0.9997461 1.0036093 :EIG00051: 1.0964065 1.1740728 1.1740728 1.2266424 1.2309708 :EIG00056: 1.3163197 1.3192439 1.3192439 1.5213329 1.5213329 :EIG00061: 1.5233383 1.5233383 1.5713273 1.6141890 1.6514914 :EIG00066: 1.6514914 1.6727265 1.7211637 1.7272961 1.8539572 :EIG00071: 1.9641197 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181796 0.243839 2.00000000 :BAN00031: 31 0.222151 0.268583 2.00000000 :BAN00032: 32 0.235671 0.333968 2.00000000 :BAN00033: 33 0.265337 0.333968 2.00000000 :BAN00034: 34 0.273310 0.347859 2.00000000 :BAN00035: 35 0.287606 0.376286 2.00000000 :BAN00036: 36 0.298889 0.393336 1.93040556 :BAN00037: 37 0.338400 0.422823 1.89629363 :BAN00038: 38 0.338846 0.429571 1.86992905 :BAN00039: 39 0.369101 0.524218 0.19789597 :BAN00040: 40 0.369667 0.554661 0.10546366 :BAN00041: 41 0.439670 0.662239 0.00000000 :BAN00042: 42 0.439711 0.679739 0.00000000 :BAN00043: 43 0.601471 0.820757 0.00000000 :BAN00044: 44 0.605674 0.839687 0.00000000 :BAN00045: 45 0.631610 0.911759 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88749 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236774 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2527 0.0254 2.1569 4.3517 0.0000 1.3154 1.2537 1.2162 2.4674 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0960 -3.4388 0.0149 -0.5065 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2812 0.1781 0.4126 0.2129 6.2378 0.3246 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.155960 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124037 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9773 0.0093 0.3881 0.7449 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6223 -0.2170 0.0797 -0.2011 9.9194 -1.2920 0.0002 -2.0262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3801 0.1360 1.0533 0.2175 0.0579 0.3048 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.198370 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1394 -4.7796 6.0409 -2.6363 0.0085 -0.2632 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2373 0.1909 0.3356 0.2220 0.0987 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116545 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315245343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3662218763 = 26.1891137089 sum_i Sigma_oo(i)*n(i)/2= 82.0150528988 *n/2= 82.0446046066 :EORB -0.68770963717 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397552552 Ry :2S 001: 2S -59.324047838 Ry :2PP001: 2P* -51.026061039 Ry :2P 001: 2P -50.108654606 Ry :3S 001: 3S -5.989735809 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.132 0.000 0.000 -84.132 :1S 002: 1S -804.518661574 Ry :2S 002: 2S -99.917505144 Ry :2PP002: 2P* -88.775809021 Ry :2P 002: 2P -86.433277429 Ry :3S 002: 3S -11.515460945 Ry :3PP002: 3P* -7.842993713 Ry :3P 002: 3P -7.528746820 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.576 0.000 0.000 44.576 :1S 003: 1S -91.802858771 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059612 0.000000 14883.188781 14889.248393 :RTO002: 2 27.392322 0.000000 31233.445770 31260.838091 :RTO003: 3 71.055432 0.000000 1081.934285 1152.989717 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5224216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2361446 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228350 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5293643 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338915 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230544 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019917 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002510 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004596 :DIS : CHARGE DISTANCE ( 0.0019917 for atom 1 spin 1) 0.0009008 :BIG check (qbig,qrms,qtot) 0.664D-03 0.841D-03 0.901D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42094 DISTAN 0.0001237 :CHARG: CLM CHARGE TOTAL 3.35139 DISTAN 0.0004671 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.7892 Expected 0.2097 Next 0.2142 All 0.9257 :INFO : Bounds 0.508D-01 0.200D+00 0.467D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.504 RED 0.789 PRED 0.210 NEXT 0.214 :INFO : DMIXM and Projections 0.508D-01 0.214D+00 :DIRP : |BROYD|= 0.240D-03 |PRATT|= 0.121D-03 ANGLE= 70.1 DEGREES :DIRB : |BROYD|= 0.518D-03 |PRATT|= 0.118D-02 ANGLE= 60.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5293386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230580 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783788 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.105 0.000 0.000 16.105 partial forces :FOR003: 3.ATOM 88.301 0.000 0.000 -88.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.105 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.105000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.301000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.26764 *10**21 V / m**2 V20 TOT/SRF= 0.23178 0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13382 0.00000 0.00000 -0.13382 0.00000 0.00000 0.00000 -0.13382 0.00000 0.00000 -0.13382 0.00000 0.00000 0.00000 0.26764 0.00000 0.00000 0.26764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19597 *10**21 V / m**2 V20 TOT/SRF= -1.90177 -0.01046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09799 0.00000 0.00000 1.09799 0.00000 0.00000 0.00000 1.09799 0.00000 0.00000 1.09799 0.00000 0.00000 0.00000 -2.19597 0.00000 0.00000 -2.19597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43299E+00 :EFG003: EFG = -1.12228 *10**21 V / m**2 V20 TOT/SRF= -0.97192 -0.02375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56114 0.00000 0.00000 0.56114 0.00000 0.00000 0.00000 0.56114 0.00000 0.00000 0.56114 0.00000 0.00000 0.00000 -1.12228 0.00000 0.00000 -1.12228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.262 0.000 0.000 100.262 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.935 0.000 0.000 -132.935 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122470E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218197E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3218197E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882425E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882425E-02 :DEN : DENSITY INTEGRALS = -6085.423991 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52177 -0.45946 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02753 0.52177 -0.54929 v5,v5c,v5x -1.21424 -0.45946 -0.75478 :VZERY:v0,v0c,v0x -0.70625 0.00000 -0.70625 v5,v5c,v5x -0.70625 0.00000 -0.70625 :VZERX:v0,v0c,v0x 0.00118 0.69828 -0.69710 v5,v5c,v5x 0.00118 0.69828 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991498 -5.0991151 -3.5003466 -3.5003466 -3.4942504 :EIG00006: -3.4942504 -3.4927311 -3.4913958 -2.6569207 -2.6569207 :EIG00011: -2.6567016 -2.6567016 -2.6544166 -2.6541234 -1.2934078 :EIG00016: -1.2932235 -1.2927298 -1.2924580 -1.2922128 -1.2922128 :EIG00021: -1.2918678 -1.2918678 -1.2912960 -1.2912396 -0.3411783 :EIG00026: -0.1913136 0.0510465 0.1602930 0.2194284 0.2194284 :EIG00031: 0.2362798 0.3184565 0.3266056 0.3266056 0.3344928 :EIG00036: 0.3933395 0.4071177 0.4071177 0.4354691 0.5387350 :EIG00041: 0.6562783 0.6797136 0.6797136 0.7232106 0.7355684 :EIG00046: 0.8017872 0.8206756 0.8206756 0.9997490 1.0036102 :EIG00051: 1.0964095 1.1740750 1.1740750 1.2266436 1.2309699 :EIG00056: 1.3163216 1.3192455 1.3192455 1.5213346 1.5213346 :EIG00061: 1.5233390 1.5233390 1.5713276 1.6141915 1.6514940 :EIG00066: 1.6514940 1.6727287 1.7211663 1.7272984 1.8539583 :EIG00071: 1.9641217 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181800 0.243846 2.00000000 :BAN00031: 31 0.222158 0.268592 2.00000000 :BAN00032: 32 0.235676 0.333979 2.00000000 :BAN00033: 33 0.265342 0.333979 2.00000000 :BAN00034: 34 0.273318 0.347872 2.00000000 :BAN00035: 35 0.287616 0.376295 2.00000000 :BAN00036: 36 0.298894 0.393344 1.93040808 :BAN00037: 37 0.338410 0.422828 1.89629680 :BAN00038: 38 0.338856 0.429576 1.86993710 :BAN00039: 39 0.369115 0.524223 0.19788566 :BAN00040: 40 0.369681 0.554663 0.10547236 :BAN00041: 41 0.439680 0.662240 0.00000000 :BAN00042: 42 0.439720 0.679744 0.00000000 :BAN00043: 43 0.601476 0.820758 0.00000000 :BAN00044: 44 0.605679 0.839689 0.00000000 :BAN00045: 45 0.631612 0.911762 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88750 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236694 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2526 0.0254 2.1569 4.3517 0.0000 1.3154 1.2537 1.2162 2.4673 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0960 -3.4388 0.0149 -0.5065 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2812 0.1781 0.4126 0.2129 6.2377 0.3246 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.159487 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124058 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3881 0.7449 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6223 -0.2170 0.0797 -0.2011 9.9194 -1.2920 0.0002 -2.0263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3801 0.1360 1.0533 0.2175 0.0579 0.3048 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.198544 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877960 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1394 -4.7796 6.0409 -2.6363 0.0085 -0.2632 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2373 0.1910 0.3356 0.2220 0.0987 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116573 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.314816298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3662218763 = 26.1891137089 sum_i Sigma_oo(i)*n(i)/2= 82.0150528988 *n/2= 82.0446046066 :EORB -0.68770963717 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397551072 Ry :2S 001: 2S -59.324036827 Ry :2PP001: 2P* -51.026051236 Ry :2P 001: 2P -50.108644698 Ry :3S 001: 3S -5.989722590 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.145 0.000 0.000 -84.145 :1S 002: 1S -804.518661809 Ry :2S 002: 2S -99.917507463 Ry :2PP002: 2P* -88.775811118 Ry :2P 002: 2P -86.433279555 Ry :3S 002: 3S -11.515461997 Ry :3PP002: 3P* -7.842994692 Ry :3P 002: 3P -7.528747747 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.582 0.000 0.000 44.582 :1S 003: 1S -91.802840754 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059609 0.000000 14883.188575 14889.248185 :RTO002: 2 27.392403 0.000000 31233.446172 31260.838575 :RTO003: 3 71.055159 0.000000 1081.934288 1152.989447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5225095 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2360647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228558 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779596 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5293386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230580 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783788 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019049 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004415 :DIS : CHARGE DISTANCE ( 0.0019049 for atom 1 spin 1) 0.0008589 :BIG check (qbig,qrms,qtot) 0.635D-03 0.804D-03 0.859D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42105 DISTAN 0.0001187 :CHARG: CLM CHARGE TOTAL 3.35139 DISTAN 0.0004458 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 0.9572 Expected 0.2142 Next 0.1587 All 0.9545 :INFO : Bounds 0.532D-01 0.200D+00 0.630D+00 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.592 RED 0.957 PRED 0.214 NEXT 0.159 :INFO : DMIXM and Projections 0.532D-01 0.159D+00 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.124D-03 ANGLE= 66.6 DEGREES :DIRB : |BROYD|= 0.317D-02 |PRATT|= 0.118D-02 ANGLE= 59.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5291996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230716 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784075 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434451 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.117 0.000 0.000 16.117 partial forces :FOR003: 3.ATOM 88.353 0.000 0.000 -88.353 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.117 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.353 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.117000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.353000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.23483 *10**21 V / m**2 V20 TOT/SRF= 0.20337 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11742 0.00000 0.00000 -0.11742 0.00000 0.00000 0.00000 -0.11742 0.00000 0.00000 -0.11742 0.00000 0.00000 0.00000 0.23483 0.00000 0.00000 0.23483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.18676 *10**21 V / m**2 V20 TOT/SRF= -1.89379 -0.01043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09338 0.00000 0.00000 1.09338 0.00000 0.00000 0.00000 1.09338 0.00000 0.00000 1.09338 0.00000 0.00000 0.00000 -2.18676 0.00000 0.00000 -2.18676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12293 *10**21 V / m**2 V20 TOT/SRF= -0.97248 -0.02375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56146 0.00000 0.00000 0.56146 0.00000 0.00000 0.00000 0.56146 0.00000 0.00000 0.56146 0.00000 0.00000 0.00000 -1.12293 0.00000 0.00000 -1.12293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.180 0.000 0.000 100.180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.306 0.000 0.000 -133.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123866E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123866E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220515E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220515E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881260E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881260E-02 :DEN : DENSITY INTEGRALS = -6085.427915 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52175 -0.45944 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02755 0.52175 -0.54930 v5,v5c,v5x -1.21423 -0.45944 -0.75479 :VZERY:v0,v0c,v0x -0.70625 0.00000 -0.70625 v5,v5c,v5x -0.70625 0.00000 -0.70625 :VZERX:v0,v0c,v0x 0.00119 0.69829 -0.69710 v5,v5c,v5x 0.00119 0.69829 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991010 -5.0990663 -3.5002909 -3.5002909 -3.4941945 :EIG00006: -3.4941945 -3.4925955 -3.4912601 -2.6568684 -2.6568684 :EIG00011: -2.6566493 -2.6566493 -2.6543637 -2.6540705 -1.2934185 :EIG00016: -1.2932342 -1.2927407 -1.2924688 -1.2922278 -1.2922278 :EIG00021: -1.2918829 -1.2918829 -1.2913129 -1.2912566 -0.3411676 :EIG00026: -0.1913052 0.0510617 0.1603246 0.2194916 0.2194916 :EIG00031: 0.2363178 0.3185325 0.3266637 0.3266637 0.3345772 :EIG00036: 0.3933844 0.4071594 0.4071594 0.4355115 0.5387364 :EIG00041: 0.6562840 0.6797450 0.6797450 0.7232347 0.7355887 :EIG00046: 0.8017962 0.8206788 0.8206788 0.9997672 1.0036178 :EIG00051: 1.0964279 1.1740893 1.1740893 1.2266453 1.2309671 :EIG00056: 1.3163288 1.3192537 1.3192537 1.5213450 1.5213450 :EIG00061: 1.5233428 1.5233428 1.5713310 1.6142115 1.6515094 :EIG00066: 1.6515094 1.6727414 1.7211831 1.7273153 1.8539669 :EIG00071: 1.9641314 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181823 0.243893 2.00000000 :BAN00031: 31 0.222200 0.268654 2.00000000 :BAN00032: 32 0.235715 0.334048 2.00000000 :BAN00033: 33 0.265383 0.334048 2.00000000 :BAN00034: 34 0.273371 0.347958 2.00000000 :BAN00035: 35 0.287682 0.376351 2.00000000 :BAN00036: 36 0.298925 0.393389 1.93041167 :BAN00037: 37 0.338482 0.422864 1.89630524 :BAN00038: 38 0.338920 0.429610 1.86998042 :BAN00039: 39 0.369205 0.524256 0.19778680 :BAN00040: 40 0.369771 0.554675 0.10551586 :BAN00041: 41 0.439742 0.662246 0.00000000 :BAN00042: 42 0.439782 0.679775 0.00000000 :BAN00043: 43 0.601507 0.820764 0.00000000 :BAN00044: 44 0.605712 0.839699 0.00000000 :BAN00045: 45 0.631626 0.911778 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88755 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236159 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2521 0.0254 2.1569 4.3518 0.0000 1.3151 1.2539 1.2163 2.4667 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0960 -3.4388 0.0149 -0.5065 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2812 0.1781 0.4127 0.2130 6.2372 0.3246 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.185537 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124201 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6223 -0.2169 0.0797 -0.2011 9.9194 -1.2920 0.0002 -2.0263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3801 0.1360 1.0534 0.2176 0.0579 0.3049 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.198892 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878062 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1394 -4.7796 6.0409 -2.6363 0.0085 -0.2632 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2373 0.1910 0.3356 0.2221 0.0987 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.116786 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.312114863 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3662218763 = 26.1891137089 sum_i Sigma_oo(i)*n(i)/2= 82.0150528988 *n/2= 82.0446046066 :EORB -0.68770963717 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397513048 Ry :2S 001: 2S -59.323959592 Ry :2PP001: 2P* -51.025979017 Ry :2P 001: 2P -50.108572040 Ry :3S 001: 3S -5.989637714 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.102 0.000 0.000 -84.102 :1S 002: 1S -804.518689661 Ry :2S 002: 2S -99.917540064 Ry :2PP002: 2P* -88.775843515 Ry :2P 002: 2P -86.433311978 Ry :3S 002: 3S -11.515478048 Ry :3PP002: 3P* -7.843010208 Ry :3P 002: 3P -7.528762813 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.643 0.000 0.000 44.643 :1S 003: 1S -91.802701614 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059542 0.000000 14883.187584 14889.247126 :RTO002: 2 27.392966 0.000000 31233.448217 31260.841184 :RTO003: 3 71.053136 0.000000 1081.934202 1152.987338 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229984 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780623 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5291996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230716 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784075 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013592 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001004 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003144 :DIS : CHARGE DISTANCE ( 0.0013592 for atom 1 spin 1) 0.0005913 :BIG check (qbig,qrms,qtot) 0.453D-03 0.571D-03 0.591D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42158 DISTAN 0.0000991 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0003107 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 0.7688 Expected 0.1587 Next 0.2146 All 0.6988 :INFO : Bounds 0.762D-01 0.200D+00 0.466D+00 0.762D-01 :DIRM : MEMORY 8/8 RESCALE 4.662 RED 0.769 PRED 0.159 NEXT 0.215 :INFO : DMIXM and Projections 0.762D-01 0.215D+00 :DIRP : |BROYD|= 0.126D-03 |PRATT|= 0.150D-03 ANGLE= 45.6 DEGREES :DIRB : |BROYD|= 0.361D-03 |PRATT|= 0.118D-02 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5291590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230786 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434324 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.078 0.000 0.000 16.078 partial forces :FOR003: 3.ATOM 88.663 0.000 0.000 -88.663 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.078 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.663 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.078000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.663000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE197:197. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.23301 *10**21 V / m**2 V20 TOT/SRF= 0.20179 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11650 0.00000 0.00000 -0.11650 0.00000 0.00000 0.00000 -0.11650 0.00000 0.00000 -0.11650 0.00000 0.00000 0.00000 0.23301 0.00000 0.00000 0.23301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.18764 *10**21 V / m**2 V20 TOT/SRF= -1.89455 -0.01046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09382 0.00000 0.00000 1.09382 0.00000 0.00000 0.00000 1.09382 0.00000 0.00000 1.09382 0.00000 0.00000 0.00000 -2.18764 0.00000 0.00000 -2.18764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.12292 *10**21 V / m**2 V20 TOT/SRF= -0.97247 -0.02377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56146 0.00000 0.00000 0.56146 0.00000 0.00000 0.00000 0.56146 0.00000 0.00000 0.56146 0.00000 0.00000 0.00000 -1.12292 0.00000 0.00000 -1.12292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.083 0.000 0.000 100.083 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.335 0.000 0.000 -133.335 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124050E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124050E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220544E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220544E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881407E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881407E-02 :DEN : DENSITY INTEGRALS = -6085.428781 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45943 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02755 0.52174 -0.54929 v5,v5c,v5x -1.21421 -0.45943 -0.75478 :VZERY:v0,v0c,v0x -0.70625 0.00000 -0.70625 v5,v5c,v5x -0.70625 0.00000 -0.70625 :VZERX:v0,v0c,v0x 0.00118 0.69829 -0.69710 v5,v5c,v5x 0.00118 0.69829 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991052 -5.0990704 -3.5002730 -3.5002730 -3.4941765 :EIG00006: -3.4941765 -3.4925711 -3.4912356 -2.6568725 -2.6568725 :EIG00011: -2.6566534 -2.6566534 -2.6543669 -2.6540737 -1.2934206 :EIG00016: -1.2932362 -1.2927427 -1.2924709 -1.2922284 -1.2922284 :EIG00021: -1.2918835 -1.2918835 -1.2913132 -1.2912568 -0.3411658 :EIG00026: -0.1913047 0.0510651 0.1603357 0.2195045 0.2195045 :EIG00031: 0.2363323 0.3185465 0.3266755 0.3266755 0.3345927 :EIG00036: 0.3934006 0.4071672 0.4071672 0.4355275 0.5387364 :EIG00041: 0.6562843 0.6797490 0.6797490 0.7232359 0.7355944 :EIG00046: 0.8017937 0.8206788 0.8206788 0.9997689 1.0036183 :EIG00051: 1.0964295 1.1740898 1.1740898 1.2266414 1.2309671 :EIG00056: 1.3163262 1.3192534 1.3192534 1.5213445 1.5213445 :EIG00061: 1.5233423 1.5233423 1.5713313 1.6142153 1.6515101 :EIG00066: 1.6515101 1.6727404 1.7211874 1.7273168 1.8539671 :EIG00071: 1.9641309 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181830 0.243903 2.00000000 :BAN00031: 31 0.222208 0.268668 2.00000000 :BAN00032: 32 0.235723 0.334062 2.00000000 :BAN00033: 33 0.265392 0.334062 2.00000000 :BAN00034: 34 0.273383 0.347976 2.00000000 :BAN00035: 35 0.287698 0.376361 2.00000000 :BAN00036: 36 0.298932 0.393405 1.93041143 :BAN00037: 37 0.338500 0.422871 1.89629326 :BAN00038: 38 0.338937 0.429617 1.86996608 :BAN00039: 39 0.369224 0.524262 0.19779782 :BAN00040: 40 0.369790 0.554679 0.10553141 :BAN00041: 41 0.439755 0.662247 0.00000000 :BAN00042: 42 0.439795 0.679779 0.00000000 :BAN00043: 43 0.601512 0.820764 0.00000000 :BAN00044: 44 0.605716 0.839699 0.00000000 :BAN00045: 45 0.631629 0.911782 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236015 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2519 0.0254 2.1569 4.3518 0.0000 1.3151 1.2539 1.2163 2.4666 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0960 -3.4387 0.0149 -0.5065 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2812 0.1782 0.4127 0.2130 6.2370 0.3246 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.187783 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124233 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6223 -0.2169 0.0797 -0.2011 9.9194 -1.2920 0.0002 -2.0263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3801 0.1360 1.0534 0.2176 0.0579 0.3049 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.198469 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878095 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1394 -4.7796 6.0409 -2.6363 0.0085 -0.2632 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2374 0.1910 0.3356 0.2221 0.0987 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.116852 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.311692979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3662218763 = 26.1891137089 sum_i Sigma_oo(i)*n(i)/2= 82.0150528988 *n/2= 82.0446046066 :EORB -0.68770963717 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397480565 Ry :2S 001: 2S -59.323932749 Ry :2PP001: 2P* -51.025951431 Ry :2P 001: 2P -50.108544521 Ry :3S 001: 3S -5.989617188 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.040 0.000 0.000 -84.040 :1S 002: 1S -804.518699937 Ry :2S 002: 2S -99.917547169 Ry :2PP002: 2P* -88.775851149 Ry :2P 002: 2P -86.433319545 Ry :3S 002: 3S -11.515479494 Ry :3PP002: 3P* -7.843011610 Ry :3P 002: 3P -7.528764129 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.651 0.000 0.000 44.651 :1S 003: 1S -91.802698999 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059506 0.000000 14883.187432 14889.246937 :RTO002: 2 27.393036 0.000000 31233.448367 31260.841403 :RTO003: 3 71.053325 0.000000 1081.934190 1152.987516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5232465 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353850 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230310 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5291590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230786 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000785 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002788 :DIS : CHARGE DISTANCE ( 0.0012265 for atom 1 spin 1) 0.0005280 :BIG check (qbig,qrms,qtot) 0.409D-03 0.515D-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 5.42159 DISTAN 0.0000924 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0002813 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 0.9190 Expected 0.2146 Next 0.0875 All 0.9056 :INFO : Bounds 0.841D-01 0.200D+00 0.114D+01 0.841D-01 :DIRM : MEMORY 8/8 RESCALE 4.729 RED 0.919 PRED 0.215 NEXT 0.087 :INFO : DMIXM and Projections 0.841D-01 0.875D-01 :DIRP : |BROYD|= 0.986D-03 |PRATT|= 0.157D-03 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.188D-02 |PRATT|= 0.118D-02 ANGLE= 73.4 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5289582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340311 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783527 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434290 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.043 0.000 0.000 16.043 partial forces :FOR003: 3.ATOM 88.684 0.000 0.000 -88.684 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.043 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.684 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.043000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.684000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42250E+00 :EFG001: EFG = 0.23394 *10**21 V / m**2 V20 TOT/SRF= 0.20259 0.02242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11697 0.00000 0.00000 -0.11697 0.00000 0.00000 0.00000 -0.11697 0.00000 0.00000 -0.11697 0.00000 0.00000 0.00000 0.23394 0.00000 0.00000 0.23394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24292E+00 :EFG002: EFG = -2.19897 *10**21 V / m**2 V20 TOT/SRF= -1.90436 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09948 0.00000 0.00000 1.09948 0.00000 0.00000 0.00000 1.09948 0.00000 0.00000 1.09948 0.00000 0.00000 0.00000 -2.19897 0.00000 0.00000 -2.19897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43294E+00 :EFG003: EFG = -1.12257 *10**21 V / m**2 V20 TOT/SRF= -0.97218 -0.02388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56129 0.00000 0.00000 0.56129 0.00000 0.00000 0.00000 0.56129 0.00000 0.00000 0.56129 0.00000 0.00000 0.00000 -1.12257 0.00000 0.00000 -1.12257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.014 0.000 0.000 99.014 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.265 0.000 0.000 -133.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124735E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124735E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219561E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219561E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883116E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883116E-02 :DEN : DENSITY INTEGRALS = -6085.431416 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45935 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52171 -0.54929 v5,v5c,v5x -1.21413 -0.45935 -0.75478 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00117 0.69826 -0.69709 v5,v5c,v5x 0.00117 0.69826 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991358 -5.0991010 -3.5002182 -3.5002182 -3.4941215 :EIG00006: -3.4941215 -3.4925027 -3.4911671 -2.6569032 -2.6569032 :EIG00011: -2.6566842 -2.6566842 -2.6543912 -2.6540980 -1.2934245 :EIG00016: -1.2932401 -1.2927463 -1.2924744 -1.2922193 -1.2922193 :EIG00021: -1.2918743 -1.2918743 -1.2913001 -1.2912437 -0.3411602 :EIG00026: -0.1913038 0.0510807 0.1603746 0.2195402 0.2195402 :EIG00031: 0.2363812 0.3185838 0.3267087 0.3267087 0.3346317 :EIG00036: 0.3934522 0.4071871 0.4071871 0.4355774 0.5387437 :EIG00041: 0.6562850 0.6797538 0.6797538 0.7232277 0.7356097 :EIG00046: 0.8017697 0.8206790 0.8206790 0.9997692 1.0036172 :EIG00051: 1.0964278 1.1740835 1.1740835 1.2266168 1.2309745 :EIG00056: 1.3163050 1.3192476 1.3192476 1.5213343 1.5213343 :EIG00061: 1.5233411 1.5233411 1.5713340 1.6142262 1.6515045 :EIG00066: 1.6515045 1.6727254 1.7212001 1.7273152 1.8539672 :EIG00071: 1.9641189 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181849 0.243937 2.00000000 :BAN00031: 31 0.222226 0.268711 2.00000000 :BAN00032: 32 0.235746 0.334104 2.00000000 :BAN00033: 33 0.265424 0.334104 2.00000000 :BAN00034: 34 0.273418 0.348025 2.00000000 :BAN00035: 35 0.287744 0.376391 2.00000000 :BAN00036: 36 0.298957 0.393456 1.93040832 :BAN00037: 37 0.338553 0.422888 1.89624444 :BAN00038: 38 0.338990 0.429635 1.86990274 :BAN00039: 39 0.369279 0.524280 0.19786744 :BAN00040: 40 0.369845 0.554698 0.10557706 :BAN00041: 41 0.439791 0.662248 0.00000000 :BAN00042: 42 0.439831 0.679784 0.00000000 :BAN00043: 43 0.601517 0.820756 0.00000000 :BAN00044: 44 0.605718 0.839693 0.00000000 :BAN00045: 45 0.631633 0.911793 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88760 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235554 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2515 0.0254 2.1569 4.3518 0.0000 1.3150 1.2538 1.2163 2.4664 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0960 -3.4387 0.0149 -0.5066 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2812 0.1782 0.4127 0.2130 6.2366 0.3247 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.192361 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3881 0.7450 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6223 -0.2169 0.0797 -0.2011 9.9194 -1.2920 0.0002 -2.0265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3801 0.1360 1.0535 0.2176 0.0579 0.3049 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.195153 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878222 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1394 -4.7795 6.0409 -2.6363 0.0085 -0.2632 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2374 0.1910 0.3357 0.2221 0.0987 0.2563 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117126 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.310558736 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3662218763 = 26.1891137089 sum_i Sigma_oo(i)*n(i)/2= 82.0150528988 *n/2= 82.0446046066 :EORB -0.68770963717 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397331589 Ry :2S 001: 2S -59.323841108 Ry :2PP001: 2P* -51.025852578 Ry :2P 001: 2P -50.108446304 Ry :3S 001: 3S -5.989557293 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.384 0.000 0.000 -83.384 :1S 002: 1S -804.518761866 Ry :2S 002: 2S -99.917581967 Ry :2PP002: 2P* -88.775890262 Ry :2P 002: 2P -86.433358111 Ry :3S 002: 3S -11.515475996 Ry :3PP002: 3P* -7.843008038 Ry :3P 002: 3P -7.528760073 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.669 0.000 0.000 44.669 :1S 003: 1S -91.802694961 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059328 0.000000 14883.187252 14889.246580 :RTO002: 2 27.392906 0.000000 31233.448547 31260.841453 :RTO003: 3 71.054562 0.000000 1081.934079 1152.988641 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5237631 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349237 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231074 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782221 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5289582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340311 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783527 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000356 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001216 :DIS : CHARGE DISTANCE ( 0.0008483 for atom 1 spin 1) 0.0003352 :BIG check (qbig,qrms,qtot) 0.283D-03 0.350D-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 5.42136 DISTAN 0.0000613 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0001972 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.555D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 0.6827 Expected 0.0875 Next 0.2617 All 0.7001 :INFO : Bounds 0.120D+00 0.200D+00 0.382D+00 0.120D+00 :DIRM : MEMORY 8/8 RESCALE 5.549 RED 0.683 PRED 0.087 NEXT 0.262 :INFO : DMIXM and Projections 0.120D+00 0.262D+00 :DIRP : |BROYD|= 0.688D-03 |PRATT|= 0.174D-03 ANGLE= 50.6 DEGREES :DIRB : |BROYD|= 0.270D-02 |PRATT|= 0.118D-02 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5287104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231665 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.630 0.000 0.000 15.630 partial forces :FOR003: 3.ATOM 88.596 0.000 0.000 -88.596 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.630 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.596 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.630000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.596000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE199:199. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42251E+00 :EFG001: EFG = 0.22041 *10**21 V / m**2 V20 TOT/SRF= 0.19088 0.02245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11021 0.00000 0.00000 -0.11021 0.00000 0.00000 0.00000 -0.11021 0.00000 0.00000 -0.11021 0.00000 0.00000 0.00000 0.22041 0.00000 0.00000 0.22041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19849 *10**21 V / m**2 V20 TOT/SRF= -1.90395 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09925 0.00000 0.00000 1.09925 0.00000 0.00000 0.00000 1.09925 0.00000 0.00000 1.09925 0.00000 0.00000 0.00000 -2.19849 0.00000 0.00000 -2.19849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12242 *10**21 V / m**2 V20 TOT/SRF= -0.97205 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56121 0.00000 0.00000 0.56121 0.00000 0.00000 0.00000 0.56121 0.00000 0.00000 0.56121 0.00000 0.00000 0.00000 -1.12242 0.00000 0.00000 -1.12242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.880 0.000 0.000 98.880 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.472 0.000 0.000 -133.472 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126314E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220833E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220833E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883141E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883141E-02 :DEN : DENSITY INTEGRALS = -6085.436955 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52168 -0.45931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52168 -0.54928 v5,v5c,v5x -1.21407 -0.45931 -0.75476 :VZERY:v0,v0c,v0x -0.70624 0.00000 -0.70624 v5,v5c,v5x -0.70624 0.00000 -0.70624 :VZERX:v0,v0c,v0x 0.00115 0.69824 -0.69709 v5,v5c,v5x 0.00115 0.69824 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991378 -5.0991031 -3.5001306 -3.5001306 -3.4940334 :EIG00006: -3.4940334 -3.4923602 -3.4910244 -2.6569045 -2.6569045 :EIG00011: -2.6566854 -2.6566854 -2.6543907 -2.6540975 -1.2934269 :EIG00016: -1.2932425 -1.2927487 -1.2924768 -1.2922202 -1.2922202 :EIG00021: -1.2918753 -1.2918753 -1.2913011 -1.2912447 -0.3411579 :EIG00026: -0.1913041 0.0510895 0.1604166 0.2196071 0.2196071 :EIG00031: 0.2364407 0.3186630 0.3267700 0.3267700 0.3347208 :EIG00036: 0.3935260 0.4072271 0.4072271 0.4356488 0.5387390 :EIG00041: 0.6562833 0.6797802 0.6797802 0.7232425 0.7356343 :EIG00046: 0.8017670 0.8206744 0.8206744 0.9997791 1.0036184 :EIG00051: 1.0964369 1.1740854 1.1740854 1.2266051 1.2309679 :EIG00056: 1.3162966 1.3192469 1.3192469 1.5213327 1.5213327 :EIG00061: 1.5233361 1.5233361 1.5713325 1.6142391 1.6515106 :EIG00066: 1.6515106 1.6727271 1.7212163 1.7273217 1.8539654 :EIG00071: 1.9641195 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181873 0.243988 2.00000000 :BAN00031: 31 0.222266 0.268782 2.00000000 :BAN00032: 32 0.235783 0.334179 2.00000000 :BAN00033: 33 0.265466 0.334179 2.00000000 :BAN00034: 34 0.273477 0.348121 2.00000000 :BAN00035: 35 0.287821 0.376447 2.00000000 :BAN00036: 36 0.298989 0.393530 1.93041086 :BAN00037: 37 0.338640 0.422921 1.89620731 :BAN00038: 38 0.339072 0.429665 1.86987200 :BAN00039: 39 0.369382 0.524313 0.19784971 :BAN00040: 40 0.369947 0.554709 0.10565382 :BAN00041: 41 0.439863 0.662247 0.00000000 :BAN00042: 42 0.439902 0.679810 0.00000000 :BAN00043: 43 0.601545 0.820754 0.00000000 :BAN00044: 44 0.605746 0.839695 0.00000000 :BAN00045: 45 0.631646 0.911804 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88766 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48231 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234815 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2507 0.0254 2.1569 4.3518 0.0000 1.3148 1.2538 1.2163 2.4658 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0960 -3.4386 0.0149 -0.5066 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2812 0.1782 0.4127 0.2131 6.2358 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.210800 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124491 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1333 9.9773 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6223 -0.2169 0.0797 -0.2011 9.9194 -1.2920 0.0002 -2.0266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3801 0.1361 1.0536 0.2176 0.0579 0.3050 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.194566 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878372 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1394 -4.7795 6.0409 -2.6363 0.0086 -0.2632 0.0015 -0.4348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2374 0.1911 0.3357 0.2221 0.0987 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117422 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.308065578 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3662218763 = 26.1891137089 sum_i Sigma_oo(i)*n(i)/2= 82.0150528988 *n/2= 82.0446046066 :EORB -0.68770963717 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397193372 Ry :2S 001: 2S -59.323701969 Ry :2PP001: 2P* -51.025713131 Ry :2P 001: 2P -50.108306894 Ry :3S 001: 3S -5.989447551 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.316 0.000 0.000 -83.316 :1S 002: 1S -804.518767360 Ry :2S 002: 2S -99.917586037 Ry :2PP002: 2P* -88.775894533 Ry :2P 002: 2P -86.433362356 Ry :3S 002: 3S -11.515477620 Ry :3PP002: 3P* -7.843009611 Ry :3P 002: 3P -7.528761593 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.719 0.000 0.000 44.719 :1S 003: 1S -91.802666417 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059276 0.000000 14883.186296 14889.245572 :RTO002: 2 27.393387 0.000000 31233.449072 31260.842459 :RTO003: 3 71.054764 0.000000 1081.934065 1152.988829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5245775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341851 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232891 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783718 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5287104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231665 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001142 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001086 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000185 :DIS : CHARGE DISTANCE ( 0.0001142 for atom 1 spin 1) 0.0000804 :BIG check (qbig,qrms,qtot) 0.381D-04 0.648D-04 0.804D-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 5.42140 DISTAN 0.0000392 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0000418 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.523D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.4764 Expected 0.2617 Next 0.5560 All 0.2282 :INFO : Bounds 0.240D+00 0.200D+00 0.180D+00 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 5.232 RED 0.476 PRED 0.262 NEXT 0.556 :INFO : DMIXM and Projections 0.180D+00 0.556D+00 :DIRP : |BROYD|= 0.443D-03 |PRATT|= 0.157D-03 ANGLE= 22.7 DEGREES :DIRB : |BROYD|= 0.126D-02 |PRATT|= 0.403D-03 ANGLE= 22.4 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232277 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783727 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.564 0.000 0.000 15.564 partial forces :FOR003: 3.ATOM 88.753 0.000 0.000 -88.753 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.564 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.753 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.564000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.753000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE200:200. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42249E+00 :EFG001: EFG = 0.22672 *10**21 V / m**2 V20 TOT/SRF= 0.19634 0.02243 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11336 0.00000 0.00000 -0.11336 0.00000 0.00000 0.00000 -0.11336 0.00000 0.00000 -0.11336 0.00000 0.00000 0.00000 0.22672 0.00000 0.00000 0.22672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19854 *10**21 V / m**2 V20 TOT/SRF= -1.90399 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09927 0.00000 0.00000 1.09927 0.00000 0.00000 0.00000 1.09927 0.00000 0.00000 1.09927 0.00000 0.00000 0.00000 -2.19854 0.00000 0.00000 -2.19854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12217 *10**21 V / m**2 V20 TOT/SRF= -0.97183 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56109 0.00000 0.00000 0.56109 0.00000 0.00000 0.00000 0.56109 0.00000 0.00000 0.56109 0.00000 0.00000 0.00000 -1.12217 0.00000 0.00000 -1.12217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.985 0.000 0.000 98.985 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.391 0.000 0.000 -133.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127080E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127080E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221491E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221491E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883180E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883180E-02 :DEN : DENSITY INTEGRALS = -6085.438147 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52167 -0.45931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52167 -0.54928 v5,v5c,v5x -1.21405 -0.45931 -0.75475 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69823 -0.69709 v5,v5c,v5x 0.00114 0.69823 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991481 -5.0991134 -3.5001274 -3.5001274 -3.4940301 :EIG00006: -3.4940301 -3.4923639 -3.4910281 -2.6569145 -2.6569145 :EIG00011: -2.6566954 -2.6566954 -2.6544018 -2.6541086 -1.2934017 :EIG00016: -1.2932173 -1.2927234 -1.2924515 -1.2921954 -1.2921954 :EIG00021: -1.2918504 -1.2918504 -1.2912766 -1.2912202 -0.3411628 :EIG00026: -0.1913049 0.0510814 0.1604102 0.2196029 0.2196029 :EIG00031: 0.2364371 0.3186578 0.3267671 0.3267671 0.3347157 :EIG00036: 0.3935280 0.4072214 0.4072214 0.4356491 0.5387349 :EIG00041: 0.6562789 0.6797798 0.6797798 0.7232352 0.7356323 :EIG00046: 0.8017599 0.8206661 0.8206661 0.9997718 1.0036087 :EIG00051: 1.0964277 1.1740747 1.1740747 1.2266000 1.2309635 :EIG00056: 1.3162901 1.3192430 1.3192430 1.5213220 1.5213220 :EIG00061: 1.5233301 1.5233301 1.5713277 1.6142291 1.6515026 :EIG00066: 1.6515026 1.6727187 1.7212086 1.7273120 1.8539557 :EIG00071: 1.9641113 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181864 0.243984 2.00000000 :BAN00031: 31 0.222262 0.268777 2.00000000 :BAN00032: 32 0.235774 0.334177 2.00000000 :BAN00033: 33 0.265458 0.334177 2.00000000 :BAN00034: 34 0.273473 0.348117 2.00000000 :BAN00035: 35 0.287816 0.376440 2.00000000 :BAN00036: 36 0.298986 0.393532 1.93041242 :BAN00037: 37 0.338637 0.422914 1.89620136 :BAN00038: 38 0.339069 0.429659 1.86986010 :BAN00039: 39 0.369380 0.524310 0.19786412 :BAN00040: 40 0.369945 0.554705 0.10566201 :BAN00041: 41 0.439860 0.662243 0.00000000 :BAN00042: 42 0.439899 0.679809 0.00000000 :BAN00043: 43 0.601540 0.820749 0.00000000 :BAN00044: 44 0.605742 0.839688 0.00000000 :BAN00045: 45 0.631639 0.911800 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88766 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2511 0.0254 2.1569 4.3517 0.0000 1.3161 1.2546 1.2157 2.4646 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1636 -0.2509 6.0962 -3.4385 0.0147 -0.5118 0.0044 -0.6615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1786 0.4124 0.2133 6.2364 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.192804 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6185 -0.2171 0.0808 -0.2010 9.9194 -1.2920 0.0002 -2.0262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3840 0.1359 1.0523 0.2177 0.0579 0.3051 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.186799 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1404 -4.7775 6.0409 -2.6363 0.0085 -0.2633 0.0015 -0.4358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2365 0.1915 0.3358 0.2220 0.0988 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117692 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307328868 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3432569798 = 26.1861349451 sum_i Sigma_oo(i)*n(i)/2= 81.9961551151 *n/2= 82.0168630745 :EORB -0.687007484622 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397208943 Ry :2S 001: 2S -59.323703517 Ry :2PP001: 2P* -51.025716291 Ry :2P 001: 2P -50.108309912 Ry :3S 001: 3S -5.989445744 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.389 0.000 0.000 -83.389 :1S 002: 1S -804.518730693 Ry :2S 002: 2S -99.917552075 Ry :2PP002: 2P* -88.775860138 Ry :2P 002: 2P -86.433328016 Ry :3S 002: 3S -11.515450509 Ry :3PP002: 3P* -7.842982778 Ry :3P 002: 3P -7.528734951 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.709 0.000 0.000 44.709 :1S 003: 1S -91.802679930 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059952 0.000000 14883.186405 14889.246357 :RTO002: 2 27.394573 0.000000 31233.449100 31260.843673 :RTO003: 3 71.055213 0.000000 1081.934116 1152.989329 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242873 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231214 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783710 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232277 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783727 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004715 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001103 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000102 :DIS : CHARGE DISTANCE ( 0.0004715 for atom 1 spin 1) 0.0001973 :BIG check (qbig,qrms,qtot) 0.157D-03 0.198D-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 5.42125 DISTAN 0.0000772 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0001265 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.520D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 2.5528 Expected 0.5560 Next 0.2135 All 2.8914 :INFO : Bounds 0.899D-01 0.200D+00 0.468D+00 0.899D-01 :DIRM : MEMORY 8/8 RESCALE 5.196 RED 2.553 PRED 0.556 NEXT 0.214 :INFO : DMIXM and Projections 0.899D-01 0.214D+00 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.154D-03 ANGLE= 53.1 DEGREES :DIRB : |BROYD|= 0.478D-03 |PRATT|= 0.582D-03 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231869 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432789 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.596 0.000 0.000 15.596 partial forces :FOR003: 3.ATOM 88.682 0.000 0.000 -88.682 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.596 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.682 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.596000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.682000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE201:201. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42249E+00 :EFG001: EFG = 0.22504 *10**21 V / m**2 V20 TOT/SRF= 0.19489 0.02241 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11252 0.00000 0.00000 -0.11252 0.00000 0.00000 0.00000 -0.11252 0.00000 0.00000 -0.11252 0.00000 0.00000 0.00000 0.22504 0.00000 0.00000 0.22504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19792 *10**21 V / m**2 V20 TOT/SRF= -1.90345 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09896 0.00000 0.00000 1.09896 0.00000 0.00000 0.00000 1.09896 0.00000 0.00000 1.09896 0.00000 0.00000 0.00000 -2.19792 0.00000 0.00000 -2.19792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12209 *10**21 V / m**2 V20 TOT/SRF= -0.97176 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56104 0.00000 0.00000 0.56104 0.00000 0.00000 0.00000 0.56104 0.00000 0.00000 0.56104 0.00000 0.00000 0.00000 -1.12209 0.00000 0.00000 -1.12209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.139 0.000 0.000 99.139 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.443 0.000 0.000 -133.443 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221444E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221444E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883089E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883089E-02 :DEN : DENSITY INTEGRALS = -6085.438225 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52168 -0.45932 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52168 -0.54928 v5,v5c,v5x -1.21407 -0.45932 -0.75475 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69823 -0.69709 v5,v5c,v5x 0.00114 0.69823 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991426 -5.0991078 -3.5001209 -3.5001209 -3.4940235 :EIG00006: -3.4940235 -3.4923482 -3.4910123 -2.6569093 -2.6569093 :EIG00011: -2.6566902 -2.6566902 -2.6543971 -2.6541038 -1.2934152 :EIG00016: -1.2932308 -1.2927369 -1.2924650 -1.2922101 -1.2922101 :EIG00021: -1.2918651 -1.2918651 -1.2912916 -1.2912352 -0.3411644 :EIG00026: -0.1913079 0.0510814 0.1604119 0.2196091 0.2196091 :EIG00031: 0.2364398 0.3186679 0.3267720 0.3267720 0.3347276 :EIG00036: 0.3935321 0.4072261 0.4072261 0.4356535 0.5387330 :EIG00041: 0.6562784 0.6797823 0.6797823 0.7232424 0.7356338 :EIG00046: 0.8017669 0.8206674 0.8206674 0.9997756 1.0036132 :EIG00051: 1.0964324 1.1740789 1.1740789 1.2266035 1.2309619 :EIG00056: 1.3162929 1.3192439 1.3192439 1.5213269 1.5213269 :EIG00061: 1.5233303 1.5233303 1.5713282 1.6142318 1.6515071 :EIG00066: 1.6515071 1.6727252 1.7212112 1.7273163 1.8539584 :EIG00071: 1.9641164 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181866 0.243988 2.00000000 :BAN00031: 31 0.222267 0.268783 2.00000000 :BAN00032: 32 0.235779 0.334183 2.00000000 :BAN00033: 33 0.265461 0.334183 2.00000000 :BAN00034: 34 0.273478 0.348127 2.00000000 :BAN00035: 35 0.287823 0.376446 2.00000000 :BAN00036: 36 0.298988 0.393536 1.93041382 :BAN00037: 37 0.338644 0.422918 1.89620544 :BAN00038: 38 0.339075 0.429662 1.86986990 :BAN00039: 39 0.369390 0.524313 0.19784384 :BAN00040: 40 0.369955 0.554703 0.10566700 :BAN00041: 41 0.439868 0.662242 0.00000000 :BAN00042: 42 0.439907 0.679812 0.00000000 :BAN00043: 43 0.601546 0.820752 0.00000000 :BAN00044: 44 0.605748 0.839691 0.00000000 :BAN00045: 45 0.631643 0.911800 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88767 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2510 0.0254 2.1569 4.3517 0.0000 1.3161 1.2546 1.2157 2.4646 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1636 -0.2509 6.0962 -3.4384 0.0147 -0.5118 0.0044 -0.6615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1786 0.4124 0.2133 6.2363 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.195772 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6185 -0.2171 0.0808 -0.2010 9.9194 -1.2920 0.0002 -2.0262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3840 0.1359 1.0524 0.2177 0.0579 0.3051 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.187260 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1404 -4.7775 6.0409 -2.6363 0.0085 -0.2633 0.0015 -0.4358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2365 0.1915 0.3358 0.2220 0.0988 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117691 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307316030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3432569798 = 26.1861349451 sum_i Sigma_oo(i)*n(i)/2= 81.9961551151 *n/2= 82.0168630745 :EORB -0.687007484622 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397187546 Ry :2S 001: 2S -59.323684647 Ry :2PP001: 2P* -51.025696957 Ry :2P 001: 2P -50.108290622 Ry :3S 001: 3S -5.989435662 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.492 0.000 0.000 -83.492 :1S 002: 1S -804.518733716 Ry :2S 002: 2S -99.917558088 Ry :2PP002: 2P* -88.775865507 Ry :2P 002: 2P -86.433333465 Ry :3S 002: 3S -11.515465220 Ry :3PP002: 3P* -7.842997455 Ry :3P 002: 3P -7.528749729 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.718 0.000 0.000 44.718 :1S 003: 1S -91.802684273 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059955 0.000000 14883.186297 14889.246252 :RTO002: 2 27.394928 0.000000 31233.448658 31260.843586 :RTO003: 3 71.055029 0.000000 1081.934109 1152.989138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243269 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231622 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231869 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004058 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000588 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000137 :DIS : CHARGE DISTANCE ( 0.0004058 for atom 1 spin 1) 0.0001595 :BIG check (qbig,qrms,qtot) 0.135D-03 0.168D-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 5.42125 DISTAN 0.0000714 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0001127 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 0.9075 Expected 0.2135 Next 0.1199 All 0.8929 :INFO : Bounds 0.101D+00 0.200D+00 0.834D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 5.056 RED 0.907 PRED 0.214 NEXT 0.120 :INFO : DMIXM and Projections 0.101D+00 0.120D+00 :DIRP : |BROYD|= 0.241D-03 |PRATT|= 0.155D-03 ANGLE= 111.9 DEGREES :DIRB : |BROYD|= 0.909D-03 |PRATT|= 0.581D-03 ANGLE= 114.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284455 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341510 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232471 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783792 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432775 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.647 0.000 0.000 15.647 partial forces :FOR003: 3.ATOM 88.725 0.000 0.000 -88.725 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.647 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.725 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.647000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.725000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE202:202. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42248E+00 :EFG001: EFG = 0.22895 *10**21 V / m**2 V20 TOT/SRF= 0.19827 0.02243 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11447 0.00000 0.00000 -0.11447 0.00000 0.00000 0.00000 -0.11447 0.00000 0.00000 -0.11447 0.00000 0.00000 0.00000 0.22895 0.00000 0.00000 0.22895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19845 *10**21 V / m**2 V20 TOT/SRF= -1.90391 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09923 0.00000 0.00000 1.09923 0.00000 0.00000 0.00000 1.09923 0.00000 0.00000 1.09923 0.00000 0.00000 0.00000 -2.19845 0.00000 0.00000 -2.19845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12208 *10**21 V / m**2 V20 TOT/SRF= -0.97175 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56104 0.00000 0.00000 0.56104 0.00000 0.00000 0.00000 0.56104 0.00000 0.00000 0.56104 0.00000 0.00000 0.00000 -1.12208 0.00000 0.00000 -1.12208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.176 0.000 0.000 99.176 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.411 0.000 0.000 -133.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127457E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221715E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221715E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883190E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883190E-02 :DEN : DENSITY INTEGRALS = -6085.438282 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52166 -0.45931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02761 0.52166 -0.54927 v5,v5c,v5x -1.21404 -0.45931 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69822 -0.69709 v5,v5c,v5x 0.00113 0.69822 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991495 -5.0991147 -3.5001278 -3.5001278 -3.4940305 :EIG00006: -3.4940305 -3.4923668 -3.4910310 -2.6569156 -2.6569156 :EIG00011: -2.6566965 -2.6566965 -2.6544034 -2.6541101 -1.2933958 :EIG00016: -1.2932114 -1.2927174 -1.2924455 -1.2921900 -1.2921900 :EIG00021: -1.2918450 -1.2918450 -1.2912715 -1.2912151 -0.3411641 :EIG00026: -0.1913052 0.0510774 0.1604086 0.2196017 0.2196017 :EIG00031: 0.2364359 0.3186547 0.3267660 0.3267660 0.3347131 :EIG00036: 0.3935279 0.4072196 0.4072196 0.4356484 0.5387312 :EIG00041: 0.6562774 0.6797789 0.6797789 0.7232315 0.7356314 :EIG00046: 0.8017575 0.8206620 0.8206620 0.9997686 1.0036043 :EIG00051: 1.0964238 1.1740721 1.1740721 1.2265970 1.2309599 :EIG00056: 1.3162884 1.3192411 1.3192411 1.5213187 1.5213187 :EIG00061: 1.5233261 1.5233261 1.5713247 1.6142269 1.6514992 :EIG00066: 1.6514992 1.6727151 1.7212055 1.7273099 1.8539508 :EIG00071: 1.9641077 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181862 0.243982 2.00000000 :BAN00031: 31 0.222261 0.268774 2.00000000 :BAN00032: 32 0.235771 0.334176 2.00000000 :BAN00033: 33 0.265455 0.334176 2.00000000 :BAN00034: 34 0.273471 0.348115 2.00000000 :BAN00035: 35 0.287813 0.376438 2.00000000 :BAN00036: 36 0.298983 0.393532 1.93041232 :BAN00037: 37 0.338635 0.422913 1.89619818 :BAN00038: 38 0.339068 0.429657 1.86985422 :BAN00039: 39 0.369379 0.524307 0.19787024 :BAN00040: 40 0.369944 0.554702 0.10566503 :BAN00041: 41 0.439857 0.662241 0.00000000 :BAN00042: 42 0.439896 0.679808 0.00000000 :BAN00043: 43 0.601537 0.820746 0.00000000 :BAN00044: 44 0.605739 0.839686 0.00000000 :BAN00045: 45 0.631636 0.911798 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88766 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235121 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2510 0.0254 2.1569 4.3517 0.0000 1.3162 1.2546 1.2157 2.4646 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1636 -0.2509 6.0962 -3.4385 0.0147 -0.5118 0.0044 -0.6615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1786 0.4124 0.2133 6.2364 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.192141 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124316 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6185 -0.2171 0.0808 -0.2010 9.9194 -1.2920 0.0002 -2.0262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3840 0.1359 1.0523 0.2177 0.0579 0.3050 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.186958 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878377 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1404 -4.7775 6.0409 -2.6363 0.0085 -0.2633 0.0015 -0.4358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2365 0.1915 0.3358 0.2220 0.0988 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117694 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307298389 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3432569798 = 26.1861349451 sum_i Sigma_oo(i)*n(i)/2= 81.9961551151 *n/2= 82.0168630745 :EORB -0.687007484622 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397220769 Ry :2S 001: 2S -59.323709127 Ry :2PP001: 2P* -51.025722671 Ry :2P 001: 2P -50.108316223 Ry :3S 001: 3S -5.989446903 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.509 0.000 0.000 -83.509 :1S 002: 1S -804.518722087 Ry :2S 002: 2S -99.917544691 Ry :2PP002: 2P* -88.775852581 Ry :2P 002: 2P -86.433320481 Ry :3S 002: 3S -11.515444487 Ry :3PP002: 3P* -7.842976799 Ry :3P 002: 3P -7.528729003 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.715 0.000 0.000 44.715 :1S 003: 1S -91.802678068 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059960 0.000000 14883.186494 14889.246454 :RTO002: 2 27.394444 0.000000 31233.449183 31260.843627 :RTO003: 3 71.055259 0.000000 1081.934127 1152.989385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243078 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231133 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284455 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341510 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232471 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783792 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004593 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001347 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000082 :DIS : CHARGE DISTANCE ( 0.0004593 for atom 1 spin 1) 0.0002007 :BIG check (qbig,qrms,qtot) 0.153D-03 0.195D-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 5.42119 DISTAN 0.0000781 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0001288 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 1.1189 Expected 0.1199 Next 0.0677 All 1.1394 :INFO : Bounds 0.884D-01 0.200D+00 0.148D+01 0.884D-01 :DIRM : MEMORY 8/8 RESCALE 4.933 RED 1.119 PRED 0.120 NEXT 0.068 :INFO : DMIXM and Projections 0.884D-01 0.677D-01 :DIRP : |BROYD|= 0.223D-03 |PRATT|= 0.145D-03 ANGLE= 120.0 DEGREES :DIRB : |BROYD|= 0.656D-03 |PRATT|= 0.580D-03 ANGLE= 139.8 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341489 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232495 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783876 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432786 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.667 0.000 0.000 15.667 partial forces :FOR003: 3.ATOM 88.696 0.000 0.000 -88.696 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.667 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.667000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.696000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE203:203. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42249E+00 :EFG001: EFG = 0.23200 *10**21 V / m**2 V20 TOT/SRF= 0.20092 0.02243 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11600 0.00000 0.00000 -0.11600 0.00000 0.00000 0.00000 -0.11600 0.00000 0.00000 -0.11600 0.00000 0.00000 0.00000 0.23200 0.00000 0.00000 0.23200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19858 *10**21 V / m**2 V20 TOT/SRF= -1.90403 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09929 0.00000 0.00000 1.09929 0.00000 0.00000 0.00000 1.09929 0.00000 0.00000 1.09929 0.00000 0.00000 0.00000 -2.19858 0.00000 0.00000 -2.19858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43290E+00 :EFG003: EFG = -1.12200 *10**21 V / m**2 V20 TOT/SRF= -0.97168 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56100 0.00000 0.00000 0.56100 0.00000 0.00000 0.00000 0.56100 0.00000 0.00000 0.56100 0.00000 0.00000 0.00000 -1.12200 0.00000 0.00000 -1.12200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.605 0.000 0.000 99.605 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.493 0.000 0.000 -133.493 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221634E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221634E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883211E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883211E-02 :DEN : DENSITY INTEGRALS = -6085.437297 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02762 0.52165 -0.54927 v5,v5c,v5x -1.21404 -0.45930 -0.75473 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69822 -0.69709 v5,v5c,v5x 0.00113 0.69822 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991487 -5.0991140 -3.5001355 -3.5001355 -3.4940383 :EIG00006: -3.4940383 -3.4923824 -3.4910466 -2.6569145 -2.6569145 :EIG00011: -2.6566954 -2.6566954 -2.6544029 -2.6541096 -1.2933999 :EIG00016: -1.2932155 -1.2927214 -1.2924495 -1.2921952 -1.2921952 :EIG00021: -1.2918503 -1.2918503 -1.2912772 -1.2912208 -0.3411647 :EIG00026: -0.1913061 0.0510721 0.1604065 0.2195968 0.2195968 :EIG00031: 0.2364328 0.3186444 0.3267610 0.3267610 0.3347034 :EIG00036: 0.3935223 0.4072159 0.4072159 0.4356432 0.5387244 :EIG00041: 0.6562761 0.6797744 0.6797744 0.7232258 0.7356288 :EIG00046: 0.8017564 0.8206574 0.8206574 0.9997644 1.0035998 :EIG00051: 1.0964195 1.1740722 1.1740722 1.2265935 1.2309539 :EIG00056: 1.3162886 1.3192389 1.3192389 1.5213177 1.5213177 :EIG00061: 1.5233204 1.5233204 1.5713200 1.6142270 1.6514955 :EIG00066: 1.6514955 1.6727114 1.7212025 1.7273101 1.8539449 :EIG00071: 1.9641042 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181861 0.243976 2.00000000 :BAN00031: 31 0.222257 0.268767 2.00000000 :BAN00032: 32 0.235769 0.334170 2.00000000 :BAN00033: 33 0.265451 0.334170 2.00000000 :BAN00034: 34 0.273465 0.348106 2.00000000 :BAN00035: 35 0.287806 0.376431 2.00000000 :BAN00036: 36 0.298975 0.393527 1.93041154 :BAN00037: 37 0.338627 0.422911 1.89619503 :BAN00038: 38 0.339061 0.429656 1.86984599 :BAN00039: 39 0.369370 0.524301 0.19788363 :BAN00040: 40 0.369935 0.554696 0.10566381 :BAN00041: 41 0.439847 0.662240 0.00000000 :BAN00042: 42 0.439887 0.679804 0.00000000 :BAN00043: 43 0.601532 0.820742 0.00000000 :BAN00044: 44 0.605733 0.839683 0.00000000 :BAN00045: 45 0.631631 0.911794 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88766 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2511 0.0254 2.1569 4.3517 0.0000 1.3162 1.2545 1.2157 2.4647 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1636 -0.2509 6.0962 -3.4385 0.0147 -0.5118 0.0044 -0.6615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1785 0.4124 0.2133 6.2364 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.189769 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124304 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6185 -0.2171 0.0808 -0.2010 9.9194 -1.2920 0.0002 -2.0262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3840 0.1359 1.0523 0.2177 0.0579 0.3050 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.187328 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1404 -4.7775 6.0409 -2.6363 0.0085 -0.2633 0.0015 -0.4358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2365 0.1915 0.3358 0.2220 0.0988 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117671 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307631256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3432569798 = 26.1861349451 sum_i Sigma_oo(i)*n(i)/2= 81.9961551151 *n/2= 82.0168630745 :EORB -0.687007484622 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397244758 Ry :2S 001: 2S -59.323728869 Ry :2PP001: 2P* -51.025743023 Ry :2P 001: 2P -50.108336518 Ry :3S 001: 3S -5.989457921 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.772 0.000 0.000 -83.772 :1S 002: 1S -804.518727768 Ry :2S 002: 2S -99.917551492 Ry :2PP002: 2P* -88.775859260 Ry :2P 002: 2P -86.433327175 Ry :3S 002: 3S -11.515449868 Ry :3PP002: 3P* -7.842982086 Ry :3P 002: 3P -7.528734237 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.733 0.000 0.000 44.733 :1S 003: 1S -91.802674162 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059921 0.000000 14883.186669 14889.246590 :RTO002: 2 27.394405 0.000000 31233.449343 31260.843747 :RTO003: 3 71.055207 0.000000 1081.934131 1152.989337 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242623 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231017 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783713 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341489 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232495 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783876 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005301 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001549 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000179 :DIS : CHARGE DISTANCE ( 0.0005301 for atom 1 spin 1) 0.0002343 :BIG check (qbig,qrms,qtot) 0.177D-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 5.42112 DISTAN 0.0000845 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0001476 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 1.1146 Expected 0.0677 Next 0.0551 All 1.1423 :INFO : Bounds 0.774D-01 0.200D+00 0.181D+01 0.774D-01 :DIRM : MEMORY 8/8 RESCALE 4.765 RED 1.115 PRED 0.068 NEXT 0.055 :INFO : DMIXM and Projections 0.774D-01 0.551D-01 :DIRP : |BROYD|= 0.696D-04 |PRATT|= 0.133D-03 ANGLE= 147.1 DEGREES :DIRB : |BROYD|= 0.238D-03 |PRATT|= 0.578D-03 ANGLE= 142.3 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284271 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341474 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232497 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432796 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.833 0.000 0.000 15.833 partial forces :FOR003: 3.ATOM 88.760 0.000 0.000 -88.760 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.833 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.760 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.833000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.760000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE204:204. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42249E+00 :EFG001: EFG = 0.23239 *10**21 V / m**2 V20 TOT/SRF= 0.20126 0.02244 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11620 0.00000 0.00000 -0.11620 0.00000 0.00000 0.00000 -0.11620 0.00000 0.00000 -0.11620 0.00000 0.00000 0.00000 0.23239 0.00000 0.00000 0.23239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19863 *10**21 V / m**2 V20 TOT/SRF= -1.90407 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09932 0.00000 0.00000 1.09932 0.00000 0.00000 0.00000 1.09932 0.00000 0.00000 1.09932 0.00000 0.00000 0.00000 -2.19863 0.00000 0.00000 -2.19863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43290E+00 :EFG003: EFG = -1.12201 *10**21 V / m**2 V20 TOT/SRF= -0.97169 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56101 0.00000 0.00000 0.56101 0.00000 0.00000 0.00000 0.56101 0.00000 0.00000 0.56101 0.00000 0.00000 0.00000 -1.12201 0.00000 0.00000 -1.12201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.703 0.000 0.000 99.703 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.521 0.000 0.000 -133.521 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127785E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127785E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221571E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221571E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883211E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883211E-02 :DEN : DENSITY INTEGRALS = -6085.437033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02762 0.52165 -0.54927 v5,v5c,v5x -1.21403 -0.45930 -0.75473 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69822 -0.69709 v5,v5c,v5x 0.00114 0.69822 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991490 -5.0991142 -3.5001374 -3.5001374 -3.4940401 :EIG00006: -3.4940401 -3.4923865 -3.4910507 -2.6569146 -2.6569146 :EIG00011: -2.6566956 -2.6566956 -2.6544031 -2.6541099 -1.2934011 :EIG00016: -1.2932167 -1.2927226 -1.2924507 -1.2921966 -1.2921966 :EIG00021: -1.2918517 -1.2918517 -1.2912787 -1.2912223 -0.3411644 :EIG00026: -0.1913060 0.0510713 0.1604067 0.2195959 0.2195959 :EIG00031: 0.2364327 0.3186418 0.3267600 0.3267600 0.3347010 :EIG00036: 0.3935212 0.4072154 0.4072154 0.4356424 0.5387229 :EIG00041: 0.6562761 0.6797734 0.6797734 0.7232243 0.7356284 :EIG00046: 0.8017560 0.8206565 0.8206565 0.9997636 1.0035988 :EIG00051: 1.0964187 1.1740727 1.1740727 1.2265926 1.2309526 :EIG00056: 1.3162890 1.3192385 1.3192385 1.5213178 1.5213178 :EIG00061: 1.5233192 1.5233192 1.5713190 1.6142276 1.6514948 :EIG00066: 1.6514948 1.6727104 1.7212023 1.7273104 1.8539436 :EIG00071: 1.9641035 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181862 0.243975 2.00000000 :BAN00031: 31 0.222256 0.268766 2.00000000 :BAN00032: 32 0.235769 0.334168 2.00000000 :BAN00033: 33 0.265451 0.334168 2.00000000 :BAN00034: 34 0.273464 0.348104 2.00000000 :BAN00035: 35 0.287804 0.376430 2.00000000 :BAN00036: 36 0.298973 0.393525 1.93041124 :BAN00037: 37 0.338625 0.422911 1.89619375 :BAN00038: 38 0.339060 0.429656 1.86984308 :BAN00039: 39 0.369368 0.524300 0.19788846 :BAN00040: 40 0.369933 0.554695 0.10566347 :BAN00041: 41 0.439845 0.662240 0.00000000 :BAN00042: 42 0.439885 0.679803 0.00000000 :BAN00043: 43 0.601531 0.820741 0.00000000 :BAN00044: 44 0.605732 0.839683 0.00000000 :BAN00045: 45 0.631630 0.911794 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88765 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2511 0.0254 2.1569 4.3517 0.0000 1.3162 1.2545 1.2157 2.4647 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1635 -0.2509 6.0962 -3.4385 0.0147 -0.5118 0.0044 -0.6615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1785 0.4124 0.2133 6.2365 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.189106 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124301 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6185 -0.2171 0.0808 -0.2010 9.9194 -1.2920 0.0002 -2.0263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3840 0.1359 1.0523 0.2177 0.0579 0.3050 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.187394 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1404 -4.7775 6.0409 -2.6363 0.0085 -0.2633 0.0015 -0.4358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2365 0.1915 0.3358 0.2220 0.0988 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117666 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307712275 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3432569798 = 26.1861349451 sum_i Sigma_oo(i)*n(i)/2= 81.9961551151 *n/2= 82.0168630745 :EORB -0.687007484622 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397250396 Ry :2S 001: 2S -59.323734059 Ry :2PP001: 2P* -51.025748306 Ry :2P 001: 2P -50.108341792 Ry :3S 001: 3S -5.989460743 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.830 0.000 0.000 -83.830 :1S 002: 1S -804.518729913 Ry :2S 002: 2S -99.917553865 Ry :2PP002: 2P* -88.775861621 Ry :2P 002: 2P -86.433329538 Ry :3S 002: 3S -11.515451380 Ry :3PP002: 3P* -7.842983564 Ry :3P 002: 3P -7.528735690 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.739 0.000 0.000 44.739 :1S 003: 1S -91.802673549 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059904 0.000000 14883.186690 14889.246595 :RTO002: 2 27.394397 0.000000 31233.449426 31260.843823 :RTO003: 3 71.055212 0.000000 1081.934134 1152.989346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242504 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345404 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230985 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284271 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341474 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232497 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005538 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001599 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000198 :DIS : CHARGE DISTANCE ( 0.0005538 for atom 1 spin 1) 0.0002445 :BIG check (qbig,qrms,qtot) 0.185D-03 0.235D-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 5.42111 DISTAN 0.0000877 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0001539 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 1.0404 Expected 0.0551 Next 0.0742 All 1.0427 :INFO : Bounds 0.742D-01 0.200D+00 0.135D+01 0.742D-01 :DIRM : MEMORY 8/8 RESCALE 4.614 RED 1.040 PRED 0.055 NEXT 0.074 :INFO : DMIXM and Projections 0.742D-01 0.742D-01 :DIRP : |BROYD|= 0.854D-04 |PRATT|= 0.128D-03 ANGLE= 54.3 DEGREES :DIRB : |BROYD|= 0.314D-03 |PRATT|= 0.577D-03 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284441 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341469 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232442 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783869 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432799 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.873 0.000 0.000 15.873 partial forces :FOR003: 3.ATOM 88.782 0.000 0.000 -88.782 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.873 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.782 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.873000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.782000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE205:205. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42249E+00 :EFG001: EFG = 0.23027 *10**21 V / m**2 V20 TOT/SRF= 0.19942 0.02244 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11513 0.00000 0.00000 -0.11513 0.00000 0.00000 0.00000 -0.11513 0.00000 0.00000 -0.11513 0.00000 0.00000 0.00000 0.23027 0.00000 0.00000 0.23027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19845 *10**21 V / m**2 V20 TOT/SRF= -1.90391 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09922 0.00000 0.00000 1.09922 0.00000 0.00000 0.00000 1.09922 0.00000 0.00000 1.09922 0.00000 0.00000 0.00000 -2.19845 0.00000 0.00000 -2.19845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43290E+00 :EFG003: EFG = -1.12202 *10**21 V / m**2 V20 TOT/SRF= -0.97170 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56101 0.00000 0.00000 0.56101 0.00000 0.00000 0.00000 0.56101 0.00000 0.00000 0.56101 0.00000 0.00000 0.00000 -1.12202 0.00000 0.00000 -1.12202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.571 0.000 0.000 99.571 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.513 0.000 0.000 -133.513 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127747E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127747E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221657E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221657E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883218E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883218E-02 :DEN : DENSITY INTEGRALS = -6085.437308 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02762 0.52165 -0.54927 v5,v5c,v5x -1.21404 -0.45930 -0.75473 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69822 -0.69709 v5,v5c,v5x 0.00114 0.69822 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991445 -5.0991098 -3.5001358 -3.5001358 -3.4940386 :EIG00006: -3.4940386 -3.4923779 -3.4910422 -2.6569101 -2.6569101 :EIG00011: -2.6566910 -2.6566910 -2.6543983 -2.6541050 -1.2934024 :EIG00016: -1.2932180 -1.2927239 -1.2924520 -1.2921976 -1.2921976 :EIG00021: -1.2918527 -1.2918527 -1.2912796 -1.2912232 -0.3411639 :EIG00026: -0.1913057 0.0510736 0.1604074 0.2195987 0.2195987 :EIG00031: 0.2364328 0.3186471 0.3267626 0.3267626 0.3347062 :EIG00036: 0.3935220 0.4072174 0.4072174 0.4356426 0.5387252 :EIG00041: 0.6562769 0.6797751 0.6797751 0.7232271 0.7356291 :EIG00046: 0.8017573 0.8206583 0.8206583 0.9997658 1.0036011 :EIG00051: 1.0964209 1.1740736 1.1740736 1.2265938 1.2309547 :EIG00056: 1.3162893 1.3192395 1.3192395 1.5213191 1.5213191 :EIG00061: 1.5233212 1.5233212 1.5713209 1.6142288 1.6514967 :EIG00066: 1.6514967 1.6727125 1.7212034 1.7273118 1.8539464 :EIG00071: 1.9641051 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181862 0.243978 2.00000000 :BAN00031: 31 0.222258 0.268769 2.00000000 :BAN00032: 32 0.235771 0.334171 2.00000000 :BAN00033: 33 0.265453 0.334171 2.00000000 :BAN00034: 34 0.273467 0.348109 2.00000000 :BAN00035: 35 0.287808 0.376434 2.00000000 :BAN00036: 36 0.298976 0.393526 1.93041148 :BAN00037: 37 0.338629 0.422912 1.89619815 :BAN00038: 38 0.339062 0.429657 1.86985240 :BAN00039: 39 0.369372 0.524302 0.19787529 :BAN00040: 40 0.369937 0.554697 0.10566267 :BAN00041: 41 0.439849 0.662240 0.00000000 :BAN00042: 42 0.439889 0.679805 0.00000000 :BAN00043: 43 0.601534 0.820742 0.00000000 :BAN00044: 44 0.605734 0.839684 0.00000000 :BAN00045: 45 0.631632 0.911795 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88766 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2511 0.0254 2.1569 4.3517 0.0000 1.3162 1.2546 1.2157 2.4647 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1636 -0.2509 6.0962 -3.4385 0.0147 -0.5118 0.0044 -0.6615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1786 0.4124 0.2133 6.2364 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.191229 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124308 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6185 -0.2171 0.0808 -0.2010 9.9194 -1.2920 0.0002 -2.0263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3840 0.1359 1.0523 0.2177 0.0579 0.3050 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.187286 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878372 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1404 -4.7775 6.0409 -2.6363 0.0085 -0.2633 0.0015 -0.4358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2365 0.1915 0.3358 0.2220 0.0988 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117676 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307559120 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3432569798 = 26.1861349451 sum_i Sigma_oo(i)*n(i)/2= 81.9961551151 *n/2= 82.0168630745 :EORB -0.687007484622 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397243118 Ry :2S 001: 2S -59.323728126 Ry :2PP001: 2P* -51.025742196 Ry :2P 001: 2P -50.108335698 Ry :3S 001: 3S -5.989456701 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.754 0.000 0.000 -83.754 :1S 002: 1S -804.518732245 Ry :2S 002: 2S -99.917555461 Ry :2PP002: 2P* -88.775863314 Ry :2P 002: 2P -86.433331218 Ry :3S 002: 3S -11.515452574 Ry :3PP002: 3P* -7.842984754 Ry :3P 002: 3P -7.528736873 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.738 0.000 0.000 44.738 :1S 003: 1S -91.802663913 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059910 0.000000 14883.186677 14889.246587 :RTO002: 2 27.394450 0.000000 31233.449346 31260.843796 :RTO003: 3 71.055023 0.000000 1081.934112 1152.989135 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242660 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345238 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231063 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284441 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341469 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232442 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783869 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005298 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001473 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000220 :DIS : CHARGE DISTANCE ( 0.0005298 for atom 1 spin 1) 0.0002330 :BIG check (qbig,qrms,qtot) 0.177D-03 0.225D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42114 DISTAN 0.0000850 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0001466 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 0.9610 Expected 0.0742 Next 0.0368 All 0.9535 :INFO : Bounds 0.778D-01 0.200D+00 0.272D+01 0.778D-01 :DIRM : MEMORY 8/8 RESCALE 4.496 RED 0.961 PRED 0.074 NEXT 0.037 :INFO : DMIXM and Projections 0.778D-01 0.368D-01 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.127D-03 ANGLE= 50.9 DEGREES :DIRB : |BROYD|= 0.247D-03 |PRATT|= 0.577D-03 ANGLE= 63.1 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284172 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341525 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432795 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.817 0.000 0.000 15.817 partial forces :FOR003: 3.ATOM 88.775 0.000 0.000 -88.775 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.817 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.775 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.817000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.775000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE206:206. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42248E+00 :EFG001: EFG = 0.23276 *10**21 V / m**2 V20 TOT/SRF= 0.20157 0.02242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11638 0.00000 0.00000 -0.11638 0.00000 0.00000 0.00000 -0.11638 0.00000 0.00000 -0.11638 0.00000 0.00000 0.00000 0.23276 0.00000 0.00000 0.23276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19803 *10**21 V / m**2 V20 TOT/SRF= -1.90355 -0.01064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09902 0.00000 0.00000 1.09902 0.00000 0.00000 0.00000 1.09902 0.00000 0.00000 1.09902 0.00000 0.00000 0.00000 -2.19803 0.00000 0.00000 -2.19803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43290E+00 :EFG003: EFG = -1.12201 *10**21 V / m**2 V20 TOT/SRF= -0.97169 -0.02388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56100 0.00000 0.00000 0.56100 0.00000 0.00000 0.00000 0.56100 0.00000 0.00000 0.56100 0.00000 0.00000 0.00000 -1.12201 0.00000 0.00000 -1.12201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.681 0.000 0.000 99.681 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.462 0.000 0.000 -133.462 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127605E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127605E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221750E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221750E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883093E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883093E-02 :DEN : DENSITY INTEGRALS = -6085.437051 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02762 0.52165 -0.54927 v5,v5c,v5x -1.21404 -0.45930 -0.75473 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69822 -0.69709 v5,v5c,v5x 0.00113 0.69822 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991492 -5.0991145 -3.5001328 -3.5001328 -3.4940355 :EIG00006: -3.4940355 -3.4923824 -3.4910466 -2.6569149 -2.6569149 :EIG00011: -2.6566958 -2.6566958 -2.6544037 -2.6541105 -1.2934031 :EIG00016: -1.2932187 -1.2927247 -1.2924528 -1.2921990 -1.2921990 :EIG00021: -1.2918540 -1.2918540 -1.2912811 -1.2912247 -0.3411662 :EIG00026: -0.1913073 0.0510708 0.1604061 0.2195965 0.2195965 :EIG00031: 0.2364339 0.3186448 0.3267608 0.3267608 0.3347040 :EIG00036: 0.3935246 0.4072153 0.4072153 0.4356457 0.5387228 :EIG00041: 0.6562745 0.6797744 0.6797744 0.7232262 0.7356291 :EIG00046: 0.8017566 0.8206566 0.8206566 0.9997638 1.0035993 :EIG00051: 1.0964192 1.1740711 1.1740711 1.2265937 1.2309524 :EIG00056: 1.3162880 1.3192382 1.3192382 1.5213169 1.5213169 :EIG00061: 1.5233197 1.5233197 1.5713190 1.6142252 1.6514950 :EIG00066: 1.6514950 1.6727116 1.7212020 1.7273086 1.8539441 :EIG00071: 1.9641044 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181860 0.243976 2.00000000 :BAN00031: 31 0.222257 0.268768 2.00000000 :BAN00032: 32 0.235768 0.334170 2.00000000 :BAN00033: 33 0.265450 0.334170 2.00000000 :BAN00034: 34 0.273465 0.348107 2.00000000 :BAN00035: 35 0.287806 0.376431 2.00000000 :BAN00036: 36 0.298975 0.393529 1.93041195 :BAN00037: 37 0.338628 0.422910 1.89619180 :BAN00038: 38 0.339062 0.429655 1.86984026 :BAN00039: 39 0.369370 0.524301 0.19788879 :BAN00040: 40 0.369935 0.554695 0.10566719 :BAN00041: 41 0.439849 0.662238 0.00000000 :BAN00042: 42 0.439888 0.679804 0.00000000 :BAN00043: 43 0.601533 0.820741 0.00000000 :BAN00044: 44 0.605733 0.839683 0.00000000 :BAN00045: 45 0.631631 0.911793 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88766 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48222 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2511 0.0254 2.1569 4.3517 0.0000 1.3162 1.2545 1.2157 2.4647 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1636 -0.2509 6.0962 -3.4385 0.0147 -0.5118 0.0044 -0.6615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1785 0.4124 0.2133 6.2364 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.188930 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6185 -0.2171 0.0808 -0.2010 9.9194 -1.2920 0.0002 -2.0262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3840 0.1359 1.0523 0.2177 0.0579 0.3050 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.187472 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878372 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1404 -4.7775 6.0409 -2.6363 0.0085 -0.2633 0.0015 -0.4358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2365 0.1915 0.3358 0.2220 0.0988 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117667 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307694932 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3432569798 = 26.1861349451 sum_i Sigma_oo(i)*n(i)/2= 81.9961551151 *n/2= 82.0168630745 :EORB -0.687007484622 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397247764 Ry :2S 001: 2S -59.323727085 Ry :2PP001: 2P* -51.025741798 Ry :2P 001: 2P -50.108335244 Ry :3S 001: 3S -5.989455822 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.814 0.000 0.000 -83.814 :1S 002: 1S -804.518734249 Ry :2S 002: 2S -99.917557859 Ry :2PP002: 2P* -88.775865717 Ry :2P 002: 2P -86.433333622 Ry :3S 002: 3S -11.515453658 Ry :3PP002: 3P* -7.842985838 Ry :3P 002: 3P -7.528737939 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.724 0.000 0.000 44.724 :1S 003: 1S -91.802676248 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059938 0.000000 14883.186649 14889.246587 :RTO002: 2 27.394441 0.000000 31233.449496 31260.843937 :RTO003: 3 71.055231 0.000000 1081.934140 1152.989371 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242757 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345173 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231079 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284172 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341525 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005035 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000186 :DIS : CHARGE DISTANCE ( 0.0005035 for atom 1 spin 1) 0.0002241 :BIG check (qbig,qrms,qtot) 0.168D-03 0.215D-03 0.224D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42111 DISTAN 0.0000811 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0001417 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 0.9601 Expected 0.0368 Next 0.0209 All 0.9659 :INFO : Bounds 0.806D-01 0.200D+00 0.479D+01 0.806D-01 :DIRM : MEMORY 8/8 RESCALE 4.393 RED 0.960 PRED 0.037 NEXT 0.021 :INFO : DMIXM and Projections 0.806D-01 0.209D-01 :DIRP : |BROYD|= 0.272D-03 |PRATT|= 0.122D-03 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.996D-03 |PRATT|= 0.576D-03 ANGLE= 34.7 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284089 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341622 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232468 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783866 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432792 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.867 0.000 0.000 15.867 partial forces :FOR003: 3.ATOM 88.738 0.000 0.000 -88.738 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.867 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.738 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.867000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.738000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE207:207. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.23171 *10**21 V / m**2 V20 TOT/SRF= 0.20067 0.02239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11586 0.00000 0.00000 -0.11586 0.00000 0.00000 0.00000 -0.11586 0.00000 0.00000 -0.11586 0.00000 0.00000 0.00000 0.23171 0.00000 0.00000 0.23171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.19657 *10**21 V / m**2 V20 TOT/SRF= -1.90229 -0.01064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09829 0.00000 0.00000 1.09829 0.00000 0.00000 0.00000 1.09829 0.00000 0.00000 1.09829 0.00000 0.00000 0.00000 -2.19657 0.00000 0.00000 -2.19657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12201 *10**21 V / m**2 V20 TOT/SRF= -0.97169 -0.02387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56100 0.00000 0.00000 0.56100 0.00000 0.00000 0.00000 0.56100 0.00000 0.00000 0.56100 0.00000 0.00000 0.00000 -1.12201 0.00000 0.00000 -1.12201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.574 0.000 0.000 99.574 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.350 0.000 0.000 -133.350 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127199E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127199E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222188E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222188E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882845E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882845E-02 :DEN : DENSITY INTEGRALS = -6085.437301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52167 -0.45931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02761 0.52167 -0.54927 v5,v5c,v5x -1.21404 -0.45931 -0.75473 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69821 -0.69708 v5,v5c,v5x 0.00113 0.69821 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991464 -5.0991117 -3.5001230 -3.5001230 -3.4940255 :EIG00006: -3.4940255 -3.4923683 -3.4910325 -2.6569120 -2.6569120 :EIG00011: -2.6566929 -2.6566929 -2.6544013 -2.6541081 -1.2934075 :EIG00016: -1.2932231 -1.2927292 -1.2924573 -1.2922039 -1.2922039 :EIG00021: -1.2918590 -1.2918590 -1.2912861 -1.2912297 -0.3411695 :EIG00026: -0.1913097 0.0510711 0.1604054 0.2195998 0.2195998 :EIG00031: 0.2364362 0.3186543 0.3267641 0.3267641 0.3347140 :EIG00036: 0.3935316 0.4072169 0.4072169 0.4356521 0.5387239 :EIG00041: 0.6562720 0.6797775 0.6797775 0.7232318 0.7356310 :EIG00046: 0.8017590 0.8206577 0.8206577 0.9997658 1.0036017 :EIG00051: 1.0964216 1.1740689 1.1740689 1.2265965 1.2309531 :EIG00056: 1.3162862 1.3192383 1.3192383 1.5213161 1.5213161 :EIG00061: 1.5233217 1.5233217 1.5713203 1.6142218 1.6514966 :EIG00066: 1.6514966 1.6727156 1.7212022 1.7273062 1.8539467 :EIG00071: 1.9641073 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181858 0.243980 2.00000000 :BAN00031: 31 0.222259 0.268773 2.00000000 :BAN00032: 32 0.235767 0.334174 2.00000000 :BAN00033: 33 0.265451 0.334174 2.00000000 :BAN00034: 34 0.273469 0.348115 2.00000000 :BAN00035: 35 0.287813 0.376435 2.00000000 :BAN00036: 36 0.298979 0.393536 1.93041345 :BAN00037: 37 0.338635 0.422909 1.89619124 :BAN00038: 38 0.339068 0.429653 1.86984171 :BAN00039: 39 0.369379 0.524305 0.19787964 :BAN00040: 40 0.369944 0.554695 0.10567397 :BAN00041: 41 0.439858 0.662236 0.00000000 :BAN00042: 42 0.439897 0.679807 0.00000000 :BAN00043: 43 0.601537 0.820744 0.00000000 :BAN00044: 44 0.605739 0.839683 0.00000000 :BAN00045: 45 0.631635 0.911793 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88766 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235089 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2510 0.0254 2.1569 4.3517 0.0000 1.3162 1.2545 1.2157 2.4646 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1636 -0.2509 6.0962 -3.4385 0.0147 -0.5118 0.0044 -0.6615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1786 0.4124 0.2133 6.2364 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.190231 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6185 -0.2171 0.0808 -0.2010 9.9194 -1.2920 0.0002 -2.0262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3840 0.1359 1.0524 0.2177 0.0579 0.3050 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.187570 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1404 -4.7775 6.0409 -2.6363 0.0085 -0.2633 0.0015 -0.4358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2365 0.1915 0.3358 0.2220 0.0988 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117675 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307540777 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3432569798 = 26.1861349451 sum_i Sigma_oo(i)*n(i)/2= 81.9961551151 *n/2= 82.0168630745 :EORB -0.687007484622 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397239553 Ry :2S 001: 2S -59.323710555 Ry :2PP001: 2P* -51.025726165 Ry :2P 001: 2P -50.108319536 Ry :3S 001: 3S -5.989443496 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.744 0.000 0.000 -83.744 :1S 002: 1S -804.518742701 Ry :2S 002: 2S -99.917565524 Ry :2PP002: 2P* -88.775873581 Ry :2P 002: 2P -86.433341462 Ry :3S 002: 3S -11.515458461 Ry :3PP002: 3P* -7.842990639 Ry :3P 002: 3P -7.528742701 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.696 0.000 0.000 44.696 :1S 003: 1S -91.802673985 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060004 0.000000 14883.186576 14889.246580 :RTO002: 2 27.394566 0.000000 31233.449567 31260.844133 :RTO003: 3 71.055126 0.000000 1081.934138 1152.989264 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231320 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783747 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341622 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232468 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783866 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003903 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001221 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DIS : CHARGE DISTANCE ( 0.0003903 for atom 1 spin 1) 0.0001753 :BIG check (qbig,qrms,qtot) 0.130D-03 0.167D-03 0.175D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42113 DISTAN 0.0000657 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0001126 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 0.8024 Expected 0.0209 Next 0.0259 All 0.7950 :INFO : Bounds 0.101D+00 0.200D+00 0.386D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.286 RED 0.802 PRED 0.021 NEXT 0.026 :INFO : DMIXM and Projections 0.101D+00 0.259D-01 :DIRP : |BROYD|= 0.365D-04 |PRATT|= 0.122D-03 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.575D-03 ANGLE= 44.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284031 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232478 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783863 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432777 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.830 0.000 0.000 15.830 partial forces :FOR003: 3.ATOM 88.654 0.000 0.000 -88.654 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.830 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.654 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.830000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.654000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE208:208. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.23113 *10**21 V / m**2 V20 TOT/SRF= 0.20016 0.02239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11556 0.00000 0.00000 -0.11556 0.00000 0.00000 0.00000 -0.11556 0.00000 0.00000 -0.11556 0.00000 0.00000 0.00000 0.23113 0.00000 0.00000 0.23113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.19631 *10**21 V / m**2 V20 TOT/SRF= -1.90206 -0.01064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09815 0.00000 0.00000 1.09815 0.00000 0.00000 0.00000 1.09815 0.00000 0.00000 1.09815 0.00000 0.00000 0.00000 -2.19631 0.00000 0.00000 -2.19631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12203 *10**21 V / m**2 V20 TOT/SRF= -0.97171 -0.02387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56102 0.00000 0.00000 0.56102 0.00000 0.00000 0.00000 0.56102 0.00000 0.00000 0.56102 0.00000 0.00000 0.00000 -1.12203 0.00000 0.00000 -1.12203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.569 0.000 0.000 99.569 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.342 0.000 0.000 -133.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127116E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127116E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222259E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222259E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882796E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882796E-02 :DEN : DENSITY INTEGRALS = -6085.437298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52167 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02761 0.52167 -0.54928 v5,v5c,v5x -1.21404 -0.45930 -0.75473 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69821 -0.69708 v5,v5c,v5x 0.00113 0.69821 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991461 -5.0991114 -3.5001225 -3.5001225 -3.4940250 :EIG00006: -3.4940250 -3.4923668 -3.4910309 -2.6569116 -2.6569116 :EIG00011: -2.6566925 -2.6566925 -2.6544010 -2.6541077 -1.2934076 :EIG00016: -1.2932232 -1.2927294 -1.2924575 -1.2922041 -1.2922041 :EIG00021: -1.2918592 -1.2918592 -1.2912863 -1.2912299 -0.3411696 :EIG00026: -0.1913099 0.0510711 0.1604054 0.2196002 0.2196002 :EIG00031: 0.2364363 0.3186552 0.3267645 0.3267645 0.3347150 :EIG00036: 0.3935320 0.4072170 0.4072170 0.4356524 0.5387238 :EIG00041: 0.6562717 0.6797777 0.6797777 0.7232321 0.7356310 :EIG00046: 0.8017591 0.8206575 0.8206575 0.9997659 1.0036016 :EIG00051: 1.0964216 1.1740686 1.1740686 1.2265963 1.2309529 :EIG00056: 1.3162859 1.3192382 1.3192382 1.5213159 1.5213159 :EIG00061: 1.5233217 1.5233217 1.5713202 1.6142217 1.6514965 :EIG00066: 1.6514965 1.6727157 1.7212020 1.7273061 1.8539468 :EIG00071: 1.9641073 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181857 0.243980 2.00000000 :BAN00031: 31 0.222259 0.268774 2.00000000 :BAN00032: 32 0.235767 0.334175 2.00000000 :BAN00033: 33 0.265451 0.334175 2.00000000 :BAN00034: 34 0.273470 0.348116 2.00000000 :BAN00035: 35 0.287813 0.376435 2.00000000 :BAN00036: 36 0.298979 0.393536 1.93041347 :BAN00037: 37 0.338635 0.422909 1.89619135 :BAN00038: 38 0.339069 0.429653 1.86984234 :BAN00039: 39 0.369379 0.524305 0.19787836 :BAN00040: 40 0.369944 0.554695 0.10567448 :BAN00041: 41 0.439859 0.662236 0.00000000 :BAN00042: 42 0.439898 0.679807 0.00000000 :BAN00043: 43 0.601537 0.820744 0.00000000 :BAN00044: 44 0.605739 0.839683 0.00000000 :BAN00045: 45 0.631635 0.911793 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88766 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2510 0.0254 2.1569 4.3517 0.0000 1.3162 1.2545 1.2157 2.4646 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1636 -0.2509 6.0962 -3.4384 0.0147 -0.5118 0.0044 -0.6615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1786 0.4124 0.2133 6.2363 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.190535 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124336 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6185 -0.2171 0.0808 -0.2010 9.9194 -1.2920 0.0002 -2.0262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3840 0.1359 1.0524 0.2177 0.0579 0.3050 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.187559 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878376 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1404 -4.7775 6.0409 -2.6363 0.0085 -0.2633 0.0015 -0.4358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2365 0.1915 0.3358 0.2220 0.0988 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117678 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307521684 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3432569798 = 26.1861349451 sum_i Sigma_oo(i)*n(i)/2= 81.9961551151 *n/2= 82.0168630745 :EORB -0.687007484622 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397241217 Ry :2S 001: 2S -59.323710736 Ry :2PP001: 2P* -51.025726543 Ry :2P 001: 2P -50.108319897 Ry :3S 001: 3S -5.989442619 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.738 0.000 0.000 -83.738 :1S 002: 1S -804.518743502 Ry :2S 002: 2S -99.917566290 Ry :2PP002: 2P* -88.775874372 Ry :2P 002: 2P -86.433342250 Ry :3S 002: 3S -11.515458637 Ry :3PP002: 3P* -7.842990815 Ry :3P 002: 3P -7.528742869 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.693 0.000 0.000 44.693 :1S 003: 1S -91.802672277 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060005 0.000000 14883.186582 14889.246587 :RTO002: 2 27.394573 0.000000 31233.449613 31260.844186 :RTO003: 3 71.055112 0.000000 1081.934138 1152.989250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344531 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231337 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783759 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284031 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232478 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783863 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003825 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001206 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000122 :DIS : CHARGE DISTANCE ( 0.0003825 for atom 1 spin 1) 0.0001717 :BIG check (qbig,qrms,qtot) 0.127D-03 0.164D-03 0.172D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42113 DISTAN 0.0000639 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0001098 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 0.9741 Expected 0.0259 Next 0.0872 All 0.9755 :INFO : Bounds 0.104D+00 0.200D+00 0.115D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.427 RED 0.974 PRED 0.026 NEXT 0.087 :INFO : DMIXM and Projections 0.104D+00 0.872D-01 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.125D-03 ANGLE= 16.5 DEGREES :DIRB : |BROYD|= 0.392D-02 |PRATT|= 0.576D-03 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342134 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232415 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783804 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432775 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.831 0.000 0.000 15.831 partial forces :FOR003: 3.ATOM 88.649 0.000 0.000 -88.649 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.831 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.649 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.831000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.649000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE209:209. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.22250 *10**21 V / m**2 V20 TOT/SRF= 0.19269 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11125 0.00000 0.00000 -0.11125 0.00000 0.00000 0.00000 -0.11125 0.00000 0.00000 -0.11125 0.00000 0.00000 0.00000 0.22250 0.00000 0.00000 0.22250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.19034 *10**21 V / m**2 V20 TOT/SRF= -1.89689 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09517 0.00000 0.00000 1.09517 0.00000 0.00000 0.00000 1.09517 0.00000 0.00000 1.09517 0.00000 0.00000 0.00000 -2.19034 0.00000 0.00000 -2.19034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12218 *10**21 V / m**2 V20 TOT/SRF= -0.97184 -0.02384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56109 0.00000 0.00000 0.56109 0.00000 0.00000 0.00000 0.56109 0.00000 0.00000 0.56109 0.00000 0.00000 0.00000 -1.12218 0.00000 0.00000 -1.12218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.165 0.000 0.000 99.165 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.001 0.000 0.000 -133.001 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125293E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125293E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224085E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224085E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881747E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881747E-02 :DEN : DENSITY INTEGRALS = -6085.438718 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52171 -0.54930 v5,v5c,v5x -1.21404 -0.45930 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69818 -0.69707 v5,v5c,v5x 0.00111 0.69818 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991402 -5.0991055 -3.5000902 -3.5000902 -3.4939924 :EIG00006: -3.4939924 -3.4923077 -3.4909717 -2.6569055 -2.6569055 :EIG00011: -2.6566864 -2.6566864 -2.6543959 -2.6541027 -1.2934154 :EIG00016: -1.2932310 -1.2927379 -1.2924660 -1.2922135 -1.2922135 :EIG00021: -1.2918686 -1.2918686 -1.2912955 -1.2912391 -0.3411807 :EIG00026: -0.1913188 0.0510722 0.1604041 0.2196150 0.2196150 :EIG00031: 0.2364436 0.3186933 0.3267790 0.3267790 0.3347560 :EIG00036: 0.3935548 0.4072238 0.4072238 0.4356719 0.5387259 :EIG00041: 0.6562626 0.6797880 0.6797880 0.7232509 0.7356366 :EIG00046: 0.8017665 0.8206591 0.8206591 0.9997724 1.0036080 :EIG00051: 1.0964287 1.1740607 1.1740607 1.2266022 1.2309538 :EIG00056: 1.3162783 1.3192367 1.3192367 1.5213118 1.5213118 :EIG00061: 1.5233261 1.5233261 1.5713235 1.6142121 1.6515002 :EIG00066: 1.6515002 1.6727282 1.7212005 1.7272994 1.8539548 :EIG00071: 1.9641150 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181850 0.243995 2.00000000 :BAN00031: 31 0.222269 0.268797 2.00000000 :BAN00032: 32 0.235768 0.334194 2.00000000 :BAN00033: 33 0.265457 0.334194 2.00000000 :BAN00034: 34 0.273487 0.348150 2.00000000 :BAN00035: 35 0.287839 0.376452 2.00000000 :BAN00036: 36 0.298995 0.393559 1.93041781 :BAN00037: 37 0.338664 0.422909 1.89619356 :BAN00038: 38 0.339094 0.429650 1.86985837 :BAN00039: 39 0.369413 0.524319 0.19783197 :BAN00040: 40 0.369978 0.554696 0.10569828 :BAN00041: 41 0.439893 0.662228 0.00000000 :BAN00042: 42 0.439932 0.679817 0.00000000 :BAN00043: 43 0.601551 0.820750 0.00000000 :BAN00044: 44 0.605756 0.839683 0.00000000 :BAN00045: 45 0.631644 0.911793 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48225 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2507 0.0254 2.1570 4.3517 0.0000 1.3160 1.2546 1.2157 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1636 -0.2509 6.0962 -3.4384 0.0147 -0.5118 0.0044 -0.6615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2804 0.1786 0.4124 0.2133 6.2361 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.198635 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6185 -0.2171 0.0808 -0.2010 9.9194 -1.2920 0.0002 -2.0260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3840 0.1359 1.0524 0.2177 0.0579 0.3051 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.187682 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878398 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1404 -4.7775 6.0409 -2.6363 0.0085 -0.2634 0.0015 -0.4358 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2365 0.1915 0.3358 0.2220 0.0988 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117734 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306829718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3432569798 = 26.1861349451 sum_i Sigma_oo(i)*n(i)/2= 81.9961551151 *n/2= 82.0168630745 :EORB -0.687007484622 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397218992 Ry :2S 001: 2S -59.323659414 Ry :2PP001: 2P* -51.025678551 Ry :2P 001: 2P -50.108271620 Ry :3S 001: 3S -5.989398032 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.456 0.000 0.000 -83.456 :1S 002: 1S -804.518750790 Ry :2S 002: 2S -99.917574183 Ry :2PP002: 2P* -88.775882306 Ry :2P 002: 2P -86.433350184 Ry :3S 002: 3S -11.515466542 Ry :3PP002: 3P* -7.842998889 Ry :3P 002: 3P -7.528750995 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.594 0.000 0.000 44.594 :1S 003: 1S -91.802666815 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060191 0.000000 14883.186409 14889.246600 :RTO002: 2 27.395012 0.000000 31233.449697 31260.844709 :RTO003: 3 71.054912 0.000000 1081.934146 1152.989058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5245969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232231 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342134 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232415 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783804 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000196 :DIS : CHARGE DISTANCE ( 0.0000211 for atom 1 spin 1) 0.0000185 :BIG check (qbig,qrms,qtot) 0.702D-05 0.132D-04 0.185D-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 5.42123 DISTAN 0.0000076 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0000078 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 0.0983 Expected 0.0872 Next 0.9239 All 0.0739 :INFO : Bounds 0.200D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.280 RED 0.098 PRED 0.087 NEXT 0.924 :INFO : DMIXM and Projections 0.108D+00 0.924D+00 :DIRP : |BROYD|= 0.309D-04 |PRATT|= 0.151D-04 ANGLE= 25.9 DEGREES :DIRB : |BROYD|= 0.944D-04 |PRATT|= 0.443D-04 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283213 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232407 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783832 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.709 0.000 0.000 15.709 partial forces :FOR003: 3.ATOM 88.407 0.000 0.000 -88.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.709 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.709000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.407000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE210:210. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.22238 *10**21 V / m**2 V20 TOT/SRF= 0.19259 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11119 0.00000 0.00000 -0.11119 0.00000 0.00000 0.00000 -0.11119 0.00000 0.00000 -0.11119 0.00000 0.00000 0.00000 0.22238 0.00000 0.00000 0.22238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.19017 *10**21 V / m**2 V20 TOT/SRF= -1.89674 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09508 0.00000 0.00000 1.09508 0.00000 0.00000 0.00000 1.09508 0.00000 0.00000 1.09508 0.00000 0.00000 0.00000 -2.19017 0.00000 0.00000 -2.19017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12220 *10**21 V / m**2 V20 TOT/SRF= -0.97185 -0.02384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 -1.12220 0.00000 0.00000 -1.12220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.177 0.000 0.000 99.177 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.021 0.000 0.000 -133.021 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224146E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224146E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881715E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881715E-02 :DEN : DENSITY INTEGRALS = -6085.438587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52171 -0.54930 v5,v5c,v5x -1.21404 -0.45930 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69818 -0.69707 v5,v5c,v5x 0.00111 0.69818 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991405 -5.0991058 -3.5000916 -3.5000916 -3.4939938 :EIG00006: -3.4939938 -3.4923087 -3.4909728 -2.6569058 -2.6569058 :EIG00011: -2.6566868 -2.6566868 -2.6543962 -2.6541029 -1.2934165 :EIG00016: -1.2932321 -1.2927390 -1.2924671 -1.2922147 -1.2922147 :EIG00021: -1.2918697 -1.2918697 -1.2912967 -1.2912403 -0.3411813 :EIG00026: -0.1913197 0.0510714 0.1604037 0.2196143 0.2196143 :EIG00031: 0.2364427 0.3186925 0.3267782 0.3267782 0.3347552 :EIG00036: 0.3935537 0.4072232 0.4072232 0.4356706 0.5387249 :EIG00041: 0.6562620 0.6797869 0.6797869 0.7232500 0.7356358 :EIG00046: 0.8017660 0.8206582 0.8206582 0.9997717 1.0036075 :EIG00051: 1.0964279 1.1740605 1.1740605 1.2266013 1.2309528 :EIG00056: 1.3162778 1.3192358 1.3192358 1.5213115 1.5213115 :EIG00061: 1.5233250 1.5233250 1.5713227 1.6142121 1.6514995 :EIG00066: 1.6514995 1.6727275 1.7211997 1.7272994 1.8539541 :EIG00071: 1.9641141 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181850 0.243994 2.00000000 :BAN00031: 31 0.222268 0.268796 2.00000000 :BAN00032: 32 0.235767 0.334193 2.00000000 :BAN00033: 33 0.265456 0.334193 2.00000000 :BAN00034: 34 0.273486 0.348150 2.00000000 :BAN00035: 35 0.287838 0.376451 2.00000000 :BAN00036: 36 0.298993 0.393558 1.93041757 :BAN00037: 37 0.338663 0.422909 1.89619370 :BAN00038: 38 0.339093 0.429650 1.86985874 :BAN00039: 39 0.369412 0.524318 0.19783202 :BAN00040: 40 0.369977 0.554695 0.10569797 :BAN00041: 41 0.439891 0.662227 0.00000000 :BAN00042: 42 0.439931 0.679816 0.00000000 :BAN00043: 43 0.601550 0.820749 0.00000000 :BAN00044: 44 0.605755 0.839683 0.00000000 :BAN00045: 45 0.631643 0.911793 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5084 6.2518 0.0254 2.1568 4.3516 0.0000 1.3145 1.2593 1.2120 2.4661 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1618 -0.2514 6.0949 -3.4391 0.0150 -0.5034 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1788 0.4136 0.2129 6.2368 0.3248 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.279242 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124102 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0760 -0.2022 9.9194 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3678 0.1372 1.0570 0.2168 0.0580 0.3046 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.172157 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878179 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7882 6.0413 -2.6362 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1891 0.3353 0.2216 0.0986 0.2559 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116994 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309089629 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3756499723 = 26.1896963815 sum_i Sigma_oo(i)*n(i)/2= 82.018404164 *n/2= 82.0455660616 :EORB -0.68646506379 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397220396 Ry :2S 001: 2S -59.323661828 Ry :2PP001: 2P* -51.025680867 Ry :2P 001: 2P -50.108273944 Ry :3S 001: 3S -5.989399412 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.462 0.000 0.000 -83.462 :1S 002: 1S -804.518750226 Ry :2S 002: 2S -99.917574050 Ry :2PP002: 2P* -88.775882081 Ry :2P 002: 2P -86.433349971 Ry :3S 002: 3S -11.515467647 Ry :3PP002: 3P* -7.843000000 Ry :3P 002: 3P -7.528752123 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.596 0.000 0.000 44.596 :1S 003: 1S -91.802668203 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060516 0.000000 14883.186425 14889.246941 :RTO002: 2 27.389008 0.000000 31233.449676 31260.838684 :RTO003: 3 71.054272 0.000000 1081.934152 1152.988424 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238374 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229001 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781793 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283213 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342154 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232407 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783832 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006587 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003016 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001771 :DIS : CHARGE DISTANCE ( 0.0006587 for atom 1 spin 1) 0.0003791 :BIG check (qbig,qrms,qtot) 0.220D-03 0.304D-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 5.42122 DISTAN 0.0002090 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0003415 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 36.5023 Expected 0.9239 Next 0.0196 All 42.1937 :INFO : Bounds 0.541D-01 0.200D+00 0.511D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.288 RED 36.502 PRED 0.924 NEXT 0.020 :INFO : DMIXM and Projections 0.541D-01 0.196D-01 :DIRP : |BROYD|= 0.422D-04 |PRATT|= 0.207D-03 ANGLE= 128.4 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.934D-03 ANGLE= 125.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342116 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232408 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783806 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434369 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.715 0.000 0.000 15.715 partial forces :FOR003: 3.ATOM 88.425 0.000 0.000 -88.425 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.715 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.425 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.715000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.425000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE211:211. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.22263 *10**21 V / m**2 V20 TOT/SRF= 0.19281 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11132 0.00000 0.00000 -0.11132 0.00000 0.00000 0.00000 -0.11132 0.00000 0.00000 -0.11132 0.00000 0.00000 0.00000 0.22263 0.00000 0.00000 0.22263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.19049 *10**21 V / m**2 V20 TOT/SRF= -1.89702 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09525 0.00000 0.00000 1.09525 0.00000 0.00000 0.00000 1.09525 0.00000 0.00000 1.09525 0.00000 0.00000 0.00000 -2.19049 0.00000 0.00000 -2.19049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12218 *10**21 V / m**2 V20 TOT/SRF= -0.97184 -0.02384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56109 0.00000 0.00000 0.56109 0.00000 0.00000 0.00000 0.56109 0.00000 0.00000 0.56109 0.00000 0.00000 0.00000 -1.12218 0.00000 0.00000 -1.12218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.121 0.000 0.000 99.121 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.002 0.000 0.000 -133.002 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125314E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224035E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224035E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881771E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881771E-02 :DEN : DENSITY INTEGRALS = -6085.438689 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52171 -0.54930 v5,v5c,v5x -1.21405 -0.45930 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69818 -0.69707 v5,v5c,v5x 0.00111 0.69818 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991403 -5.0991056 -3.5000911 -3.5000911 -3.4939933 :EIG00006: -3.4939933 -3.4923090 -3.4909730 -2.6569057 -2.6569057 :EIG00011: -2.6566866 -2.6566866 -2.6543960 -2.6541028 -1.2934156 :EIG00016: -1.2932312 -1.2927380 -1.2924661 -1.2922136 -1.2922136 :EIG00021: -1.2918686 -1.2918686 -1.2912955 -1.2912391 -0.3411806 :EIG00026: -0.1913188 0.0510725 0.1604038 0.2196143 0.2196143 :EIG00031: 0.2364430 0.3186925 0.3267784 0.3267784 0.3347549 :EIG00036: 0.3935540 0.4072235 0.4072235 0.4356712 0.5387266 :EIG00041: 0.6562628 0.6797878 0.6797878 0.7232508 0.7356363 :EIG00046: 0.8017663 0.8206595 0.8206595 0.9997724 1.0036083 :EIG00051: 1.0964288 1.1740608 1.1740608 1.2266025 1.2309543 :EIG00056: 1.3162784 1.3192368 1.3192368 1.5213120 1.5213120 :EIG00061: 1.5233265 1.5233265 1.5713238 1.6142120 1.6515004 :EIG00066: 1.6515004 1.6727281 1.7212006 1.7272993 1.8539551 :EIG00071: 1.9641150 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181850 0.243995 2.00000000 :BAN00031: 31 0.222268 0.268796 2.00000000 :BAN00032: 32 0.235767 0.334193 2.00000000 :BAN00033: 33 0.265456 0.334193 2.00000000 :BAN00034: 34 0.273486 0.348149 2.00000000 :BAN00035: 35 0.287838 0.376451 2.00000000 :BAN00036: 36 0.298995 0.393558 1.93041778 :BAN00037: 37 0.338663 0.422909 1.89619419 :BAN00038: 38 0.339093 0.429650 1.86985911 :BAN00039: 39 0.369412 0.524319 0.19783184 :BAN00040: 40 0.369977 0.554696 0.10569709 :BAN00041: 41 0.439892 0.662228 0.00000000 :BAN00042: 42 0.439931 0.679817 0.00000000 :BAN00043: 43 0.601551 0.820750 0.00000000 :BAN00044: 44 0.605756 0.839683 0.00000000 :BAN00045: 45 0.631644 0.911793 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235774 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5084 6.2518 0.0254 2.1568 4.3516 0.0000 1.3145 1.2593 1.2120 2.4661 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1618 -0.2514 6.0949 -3.4391 0.0150 -0.5034 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1788 0.4136 0.2129 6.2368 0.3248 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.279010 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124099 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0760 -0.2022 9.9194 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3678 0.1372 1.0569 0.2168 0.0580 0.3046 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.172123 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878178 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7882 6.0413 -2.6362 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1891 0.3353 0.2216 0.0986 0.2559 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116991 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309052754 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3756499723 = 26.1896963815 sum_i Sigma_oo(i)*n(i)/2= 82.018404164 *n/2= 82.0455660616 :EORB -0.68646506379 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397217075 Ry :2S 001: 2S -59.323659342 Ry :2PP001: 2P* -51.025678245 Ry :2P 001: 2P -50.108271334 Ry :3S 001: 3S -5.989399086 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.431 0.000 0.000 -83.431 :1S 002: 1S -804.518751095 Ry :2S 002: 2S -99.917574285 Ry :2PP002: 2P* -88.775882429 Ry :2P 002: 2P -86.433350304 Ry :3S 002: 3S -11.515466649 Ry :3PP002: 3P* -7.842998994 Ry :3P 002: 3P -7.528751101 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.595 0.000 0.000 44.595 :1S 003: 1S -91.802668232 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060526 0.000000 14883.186390 14889.246916 :RTO002: 2 27.388986 0.000000 31233.449679 31260.838666 :RTO003: 3 71.054265 0.000000 1081.934147 1152.988413 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351440 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228970 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342116 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232408 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783806 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003048 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001758 :DIS : CHARGE DISTANCE ( 0.0006678 for atom 1 spin 1) 0.0003828 :BIG check (qbig,qrms,qtot) 0.223D-03 0.308D-03 0.383D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42123 DISTAN 0.0002108 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0003433 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 1.0068 Expected 0.0196 Next 0.0169 All 1.0053 :INFO : Bounds 0.538D-01 0.200D+00 0.591D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 4.285 RED 1.007 PRED 0.020 NEXT 0.017 :INFO : DMIXM and Projections 0.538D-01 0.169D-01 :DIRP : |BROYD|= 0.819D-04 |PRATT|= 0.207D-03 ANGLE= 52.2 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.934D-03 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283067 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232410 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783870 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434370 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.690 0.000 0.000 15.690 partial forces :FOR003: 3.ATOM 88.407 0.000 0.000 -88.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.690 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.690000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.407000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE212:212. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.22293 *10**21 V / m**2 V20 TOT/SRF= 0.19307 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11147 0.00000 0.00000 -0.11147 0.00000 0.00000 0.00000 -0.11147 0.00000 0.00000 -0.11147 0.00000 0.00000 0.00000 0.22293 0.00000 0.00000 0.22293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.18985 *10**21 V / m**2 V20 TOT/SRF= -1.89647 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09493 0.00000 0.00000 1.09493 0.00000 0.00000 0.00000 1.09493 0.00000 0.00000 1.09493 0.00000 0.00000 0.00000 -2.18985 0.00000 0.00000 -2.18985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12219 *10**21 V / m**2 V20 TOT/SRF= -0.97185 -0.02384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 -1.12219 0.00000 0.00000 -1.12219 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.288 0.000 0.000 99.288 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.042 0.000 0.000 -133.042 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125229E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125229E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224249E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224249E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881659E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881659E-02 :DEN : DENSITY INTEGRALS = -6085.438310 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52170 -0.54930 v5,v5c,v5x -1.21404 -0.45930 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69818 -0.69707 v5,v5c,v5x 0.00111 0.69818 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991406 -5.0991058 -3.5000927 -3.5000927 -3.4939949 :EIG00006: -3.4939949 -3.4923112 -3.4909752 -2.6569059 -2.6569059 :EIG00011: -2.6566868 -2.6566868 -2.6543964 -2.6541031 -1.2934186 :EIG00016: -1.2932342 -1.2927411 -1.2924692 -1.2922171 -1.2922171 :EIG00021: -1.2918722 -1.2918722 -1.2912993 -1.2912428 -0.3411822 :EIG00026: -0.1913208 0.0510695 0.1604032 0.2196134 0.2196134 :EIG00031: 0.2364421 0.3186907 0.3267770 0.3267770 0.3347539 :EIG00036: 0.3935531 0.4072222 0.4072222 0.4356697 0.5387224 :EIG00041: 0.6562609 0.6797855 0.6797855 0.7232486 0.7356351 :EIG00046: 0.8017655 0.8206565 0.8206565 0.9997704 1.0036061 :EIG00051: 1.0964265 1.1740601 1.1740601 1.2265998 1.2309505 :EIG00056: 1.3162772 1.3192346 1.3192346 1.5213108 1.5213108 :EIG00061: 1.5233229 1.5233229 1.5713210 1.6142118 1.6514982 :EIG00066: 1.6514982 1.6727264 1.7211983 1.7272991 1.8539522 :EIG00071: 1.9641129 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181850 0.243993 2.00000000 :BAN00031: 31 0.222267 0.268795 2.00000000 :BAN00032: 32 0.235767 0.334192 2.00000000 :BAN00033: 33 0.265455 0.334192 2.00000000 :BAN00034: 34 0.273485 0.348148 2.00000000 :BAN00035: 35 0.287837 0.376450 2.00000000 :BAN00036: 36 0.298991 0.393557 1.93041735 :BAN00037: 37 0.338662 0.422908 1.89619212 :BAN00038: 38 0.339092 0.429649 1.86985583 :BAN00039: 39 0.369410 0.524317 0.19783567 :BAN00040: 40 0.369975 0.554693 0.10569903 :BAN00041: 41 0.439890 0.662226 0.00000000 :BAN00042: 42 0.439929 0.679815 0.00000000 :BAN00043: 43 0.601549 0.820747 0.00000000 :BAN00044: 44 0.605754 0.839681 0.00000000 :BAN00045: 45 0.631641 0.911791 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235765 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5084 6.2518 0.0254 2.1568 4.3516 0.0000 1.3145 1.2593 1.2120 2.4661 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1618 -0.2514 6.0949 -3.4391 0.0150 -0.5034 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1788 0.4136 0.2129 6.2368 0.3248 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.278809 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124104 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0760 -0.2022 9.9194 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3678 0.1372 1.0570 0.2168 0.0580 0.3046 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.172258 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878179 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7882 6.0413 -2.6362 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1891 0.3353 0.2216 0.0986 0.2559 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116991 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309187077 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3756499723 = 26.1896963815 sum_i Sigma_oo(i)*n(i)/2= 82.018404164 *n/2= 82.0455660616 :EORB -0.68646506379 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397226302 Ry :2S 001: 2S -59.323666080 Ry :2PP001: 2P* -51.025685352 Ry :2P 001: 2P -50.108278408 Ry :3S 001: 3S -5.989401068 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.526 0.000 0.000 -83.526 :1S 002: 1S -804.518751761 Ry :2S 002: 2S -99.917576174 Ry :2PP002: 2P* -88.775884121 Ry :2P 002: 2P -86.433352021 Ry :3S 002: 3S -11.515470054 Ry :3PP002: 3P* -7.843002390 Ry :3P 002: 3P -7.528754510 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.599 0.000 0.000 44.599 :1S 003: 1S -91.802668209 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060507 0.000000 14883.186465 14889.246972 :RTO002: 2 27.389025 0.000000 31233.449720 31260.838745 :RTO003: 3 71.054274 0.000000 1081.934157 1152.988431 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238365 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351355 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781792 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283067 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342186 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232410 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783870 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003010 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001810 :DIS : CHARGE DISTANCE ( 0.0006528 for atom 1 spin 1) 0.0003783 :BIG check (qbig,qrms,qtot) 0.218D-03 0.303D-03 0.378D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42120 DISTAN 0.0002075 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0003399 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 0.9873 Expected 0.0169 Next 0.0164 All 0.9899 :INFO : Bounds 0.544D-01 0.200D+00 0.609D+01 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.271 RED 0.987 PRED 0.017 NEXT 0.016 :INFO : DMIXM and Projections 0.544D-01 0.164D-01 :DIRP : |BROYD|= 0.352D-04 |PRATT|= 0.205D-03 ANGLE= 107.2 DEGREES :DIRB : |BROYD|= 0.640D-04 |PRATT|= 0.934D-03 ANGLE= 124.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283138 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342171 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232409 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783851 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434368 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.762 0.000 0.000 15.762 partial forces :FOR003: 3.ATOM 88.443 0.000 0.000 -88.443 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.762 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.443 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.762000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.443000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE213:213. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.22231 *10**21 V / m**2 V20 TOT/SRF= 0.19253 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11116 0.00000 0.00000 -0.11116 0.00000 0.00000 0.00000 -0.11116 0.00000 0.00000 -0.11116 0.00000 0.00000 0.00000 0.22231 0.00000 0.00000 0.22231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.19008 *10**21 V / m**2 V20 TOT/SRF= -1.89666 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09504 0.00000 0.00000 1.09504 0.00000 0.00000 0.00000 1.09504 0.00000 0.00000 1.09504 0.00000 0.00000 0.00000 -2.19008 0.00000 0.00000 -2.19008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12220 *10**21 V / m**2 V20 TOT/SRF= -0.97186 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 -1.12220 0.00000 0.00000 -1.12220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.213 0.000 0.000 99.213 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.040 0.000 0.000 -133.040 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224181E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224181E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881697E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881697E-02 :DEN : DENSITY INTEGRALS = -6085.438510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52170 -0.54930 v5,v5c,v5x -1.21404 -0.45930 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69818 -0.69707 v5,v5c,v5x 0.00111 0.69818 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991410 -5.0991062 -3.5000927 -3.5000927 -3.4939949 :EIG00006: -3.4939949 -3.4923096 -3.4909736 -2.6569064 -2.6569064 :EIG00011: -2.6566873 -2.6566873 -2.6543966 -2.6541034 -1.2934167 :EIG00016: -1.2932323 -1.2927392 -1.2924673 -1.2922149 -1.2922149 :EIG00021: -1.2918699 -1.2918699 -1.2912969 -1.2912405 -0.3411815 :EIG00026: -0.1913201 0.0510708 0.1604037 0.2196140 0.2196140 :EIG00031: 0.2364423 0.3186917 0.3267777 0.3267777 0.3347547 :EIG00036: 0.3935530 0.4072229 0.4072229 0.4356697 0.5387238 :EIG00041: 0.6562617 0.6797861 0.6797861 0.7232491 0.7356354 :EIG00046: 0.8017656 0.8206574 0.8206574 0.9997711 1.0036068 :EIG00051: 1.0964272 1.1740605 1.1740605 1.2266003 1.2309519 :EIG00056: 1.3162775 1.3192352 1.3192352 1.5213112 1.5213112 :EIG00061: 1.5233240 1.5233240 1.5713220 1.6142124 1.6514989 :EIG00066: 1.6514989 1.6727268 1.7211990 1.7272996 1.8539533 :EIG00071: 1.9641133 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181850 0.243994 2.00000000 :BAN00031: 31 0.222267 0.268796 2.00000000 :BAN00032: 32 0.235767 0.334193 2.00000000 :BAN00033: 33 0.265456 0.334193 2.00000000 :BAN00034: 34 0.273486 0.348149 2.00000000 :BAN00035: 35 0.287838 0.376451 2.00000000 :BAN00036: 36 0.298992 0.393557 1.93041732 :BAN00037: 37 0.338662 0.422909 1.89619346 :BAN00038: 38 0.339093 0.429650 1.86985844 :BAN00039: 39 0.369411 0.524318 0.19783282 :BAN00040: 40 0.369976 0.554694 0.10569796 :BAN00041: 41 0.439890 0.662227 0.00000000 :BAN00042: 42 0.439930 0.679815 0.00000000 :BAN00043: 43 0.601550 0.820748 0.00000000 :BAN00044: 44 0.605754 0.839682 0.00000000 :BAN00045: 45 0.631642 0.911792 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235766 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5084 6.2518 0.0254 2.1568 4.3516 0.0000 1.3145 1.2593 1.2120 2.4661 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1618 -0.2514 6.0949 -3.4391 0.0150 -0.5034 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1788 0.4136 0.2129 6.2368 0.3248 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.279287 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124102 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0760 -0.2022 9.9194 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3678 0.1372 1.0570 0.2168 0.0580 0.3046 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.172161 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7882 6.0413 -2.6362 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1891 0.3353 0.2216 0.0986 0.2559 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116995 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309125821 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3756499723 = 26.1896963815 sum_i Sigma_oo(i)*n(i)/2= 82.018404164 *n/2= 82.0455660616 :EORB -0.68646506379 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397222832 Ry :2S 001: 2S -59.323664537 Ry :2PP001: 2P* -51.025683573 Ry :2P 001: 2P -50.108276650 Ry :3S 001: 3S -5.989400545 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.481 0.000 0.000 -83.481 :1S 002: 1S -804.518748810 Ry :2S 002: 2S -99.917573076 Ry :2PP002: 2P* -88.775881021 Ry :2P 002: 2P -86.433348922 Ry :3S 002: 3S -11.515467783 Ry :3PP002: 3P* -7.843000144 Ry :3P 002: 3P -7.528752284 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.599 0.000 0.000 44.599 :1S 003: 1S -91.802668918 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060505 0.000000 14883.186451 14889.246956 :RTO002: 2 27.389011 0.000000 31233.449662 31260.838673 :RTO003: 3 71.054292 0.000000 1081.934155 1152.988447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238363 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229003 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781797 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283138 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342171 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783851 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003012 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001784 :DIS : CHARGE DISTANCE ( 0.0006548 for atom 1 spin 1) 0.0003781 :BIG check (qbig,qrms,qtot) 0.218D-03 0.303D-03 0.378D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42122 DISTAN 0.0002082 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0003408 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 1.0031 Expected 0.0164 Next 0.0171 All 1.0027 :INFO : Bounds 0.542D-01 0.200D+00 0.586D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.256 RED 1.003 PRED 0.016 NEXT 0.017 :INFO : DMIXM and Projections 0.542D-01 0.171D-01 :DIRP : |BROYD|= 0.384D-05 |PRATT|= 0.205D-03 ANGLE= 66.2 DEGREES :DIRB : |BROYD|= 0.139D-04 |PRATT|= 0.934D-03 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283131 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342174 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232409 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783852 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434369 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.732 0.000 0.000 15.732 partial forces :FOR003: 3.ATOM 88.441 0.000 0.000 -88.441 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.732 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.441 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.732000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.441000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE214:214. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.22224 *10**21 V / m**2 V20 TOT/SRF= 0.19247 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11112 0.00000 0.00000 -0.11112 0.00000 0.00000 0.00000 -0.11112 0.00000 0.00000 -0.11112 0.00000 0.00000 0.00000 0.22224 0.00000 0.00000 0.22224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.19003 *10**21 V / m**2 V20 TOT/SRF= -1.89662 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09502 0.00000 0.00000 1.09502 0.00000 0.00000 0.00000 1.09502 0.00000 0.00000 1.09502 0.00000 0.00000 0.00000 -2.19003 0.00000 0.00000 -2.19003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12220 *10**21 V / m**2 V20 TOT/SRF= -0.97186 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 -1.12220 0.00000 0.00000 -1.12220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.227 0.000 0.000 99.227 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.043 0.000 0.000 -133.043 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125237E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125237E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224196E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224196E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881693E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881693E-02 :DEN : DENSITY INTEGRALS = -6085.438500 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52170 -0.54930 v5,v5c,v5x -1.21404 -0.45930 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69818 -0.69707 v5,v5c,v5x 0.00111 0.69818 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991408 -5.0991060 -3.5000927 -3.5000927 -3.4939949 :EIG00006: -3.4939949 -3.4923095 -3.4909735 -2.6569061 -2.6569061 :EIG00011: -2.6566871 -2.6566871 -2.6543964 -2.6541032 -1.2934168 :EIG00016: -1.2932324 -1.2927393 -1.2924674 -1.2922151 -1.2922151 :EIG00021: -1.2918701 -1.2918701 -1.2912971 -1.2912407 -0.3411815 :EIG00026: -0.1913201 0.0510706 0.1604037 0.2196141 0.2196141 :EIG00031: 0.2364423 0.3186918 0.3267778 0.3267778 0.3347548 :EIG00036: 0.3935530 0.4072229 0.4072229 0.4356696 0.5387236 :EIG00041: 0.6562617 0.6797861 0.6797861 0.7232491 0.7356354 :EIG00046: 0.8017656 0.8206573 0.8206573 0.9997711 1.0036067 :EIG00051: 1.0964271 1.1740605 1.1740605 1.2266002 1.2309517 :EIG00056: 1.3162775 1.3192351 1.3192351 1.5213112 1.5213112 :EIG00061: 1.5233238 1.5233238 1.5713219 1.6142125 1.6514988 :EIG00066: 1.6514988 1.6727268 1.7211990 1.7272997 1.8539531 :EIG00071: 1.9641133 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181850 0.243994 2.00000000 :BAN00031: 31 0.222267 0.268796 2.00000000 :BAN00032: 32 0.235768 0.334193 2.00000000 :BAN00033: 33 0.265456 0.334193 2.00000000 :BAN00034: 34 0.273486 0.348149 2.00000000 :BAN00035: 35 0.287838 0.376451 2.00000000 :BAN00036: 36 0.298992 0.393557 1.93041730 :BAN00037: 37 0.338662 0.422909 1.89619348 :BAN00038: 38 0.339093 0.429650 1.86985853 :BAN00039: 39 0.369411 0.524317 0.19783262 :BAN00040: 40 0.369976 0.554694 0.10569807 :BAN00041: 41 0.439890 0.662227 0.00000000 :BAN00042: 42 0.439930 0.679815 0.00000000 :BAN00043: 43 0.601549 0.820748 0.00000000 :BAN00044: 44 0.605754 0.839682 0.00000000 :BAN00045: 45 0.631642 0.911792 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235769 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5084 6.2518 0.0254 2.1568 4.3516 0.0000 1.3145 1.2593 1.2120 2.4661 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1618 -0.2514 6.0949 -3.4391 0.0150 -0.5034 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1788 0.4136 0.2129 6.2368 0.3248 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.279347 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124103 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0760 -0.2022 9.9194 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3678 0.1372 1.0570 0.2168 0.0580 0.3046 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.172177 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7882 6.0413 -2.6362 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1891 0.3353 0.2216 0.0986 0.2559 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116995 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 76.000009 :SUM : SUM OF EIGENVALUES = -114.309121008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3756499723 = 26.1896963815 sum_i Sigma_oo(i)*n(i)/2= 82.018404164 *n/2= 82.0455660616 :EORB -0.68646506379 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397223510 Ry :2S 001: 2S -59.323664896 Ry :2PP001: 2P* -51.025683976 Ry :2P 001: 2P -50.108277048 Ry :3S 001: 3S -5.989400560 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.490 0.000 0.000 -83.490 :1S 002: 1S -804.518748797 Ry :2S 002: 2S -99.917573172 Ry :2PP002: 2P* -88.775881102 Ry :2P 002: 2P -86.433349004 Ry :3S 002: 3S -11.515467941 Ry :3PP002: 3P* -7.843000299 Ry :3P 002: 3P -7.528752439 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.600 0.000 0.000 44.600 :1S 003: 1S -91.802668210 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060505 0.000000 14883.186457 14889.246961 :RTO002: 2 27.389014 0.000000 31233.449668 31260.838682 :RTO003: 3 71.054283 0.000000 1081.934155 1152.988438 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351396 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229008 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781802 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99628 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283131 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342174 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232409 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783852 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003008 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001782 :DIS : CHARGE DISTANCE ( 0.0006561 for atom 1 spin 1) 0.0003784 :BIG check (qbig,qrms,qtot) 0.219D-03 0.303D-03 0.378D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42122 DISTAN 0.0002082 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0003408 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 1.0000 Expected 0.0171 Next 0.0178 All 0.9999 :INFO : Bounds 0.542D-01 0.200D+00 0.561D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.245 RED 1.000 PRED 0.017 NEXT 0.018 :INFO : DMIXM and Projections 0.542D-01 0.178D-01 :DIRP : |BROYD|= 0.148D-04 |PRATT|= 0.204D-03 ANGLE= 84.8 DEGREES :DIRB : |BROYD|= 0.338D-04 |PRATT|= 0.934D-03 ANGLE= 93.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283161 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232402 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783858 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434364 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.737 0.000 0.000 15.737 partial forces :FOR003: 3.ATOM 88.443 0.000 0.000 -88.443 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.737 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.443 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.737000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.443000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE215:215. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.22239 *10**21 V / m**2 V20 TOT/SRF= 0.19259 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11119 0.00000 0.00000 -0.11119 0.00000 0.00000 0.00000 -0.11119 0.00000 0.00000 -0.11119 0.00000 0.00000 0.00000 0.22239 0.00000 0.00000 0.22239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.19016 *10**21 V / m**2 V20 TOT/SRF= -1.89674 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09508 0.00000 0.00000 1.09508 0.00000 0.00000 0.00000 1.09508 0.00000 0.00000 1.09508 0.00000 0.00000 0.00000 -2.19016 0.00000 0.00000 -2.19016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12221 *10**21 V / m**2 V20 TOT/SRF= -0.97186 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 -1.12221 0.00000 0.00000 -1.12221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.205 0.000 0.000 99.205 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.051 0.000 0.000 -133.051 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224157E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224157E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881713E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881713E-02 :DEN : DENSITY INTEGRALS = -6085.438431 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52170 -0.54930 v5,v5c,v5x -1.21404 -0.45930 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69818 -0.69707 v5,v5c,v5x 0.00111 0.69818 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991406 -5.0991058 -3.5000941 -3.5000941 -3.4939963 :EIG00006: -3.4939963 -3.4923110 -3.4909751 -2.6569060 -2.6569060 :EIG00011: -2.6566869 -2.6566869 -2.6543962 -2.6541029 -1.2934171 :EIG00016: -1.2932327 -1.2927396 -1.2924677 -1.2922152 -1.2922152 :EIG00021: -1.2918703 -1.2918703 -1.2912972 -1.2912408 -0.3411814 :EIG00026: -0.1913202 0.0510707 0.1604034 0.2196134 0.2196134 :EIG00031: 0.2364415 0.3186908 0.3267771 0.3267771 0.3347536 :EIG00036: 0.3935518 0.4072225 0.4072225 0.4356684 0.5387239 :EIG00041: 0.6562618 0.6797856 0.6797856 0.7232487 0.7356349 :EIG00046: 0.8017654 0.8206574 0.8206574 0.9997710 1.0036068 :EIG00051: 1.0964270 1.1740607 1.1740607 1.2266001 1.2309519 :EIG00056: 1.3162775 1.3192351 1.3192351 1.5213114 1.5213114 :EIG00061: 1.5233239 1.5233239 1.5713220 1.6142127 1.6514988 :EIG00066: 1.6514988 1.6727266 1.7211988 1.7272998 1.8539533 :EIG00071: 1.9641131 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181850 0.243993 2.00000000 :BAN00031: 31 0.222267 0.268795 2.00000000 :BAN00032: 32 0.235767 0.334192 2.00000000 :BAN00033: 33 0.265456 0.334192 2.00000000 :BAN00034: 34 0.273485 0.348148 2.00000000 :BAN00035: 35 0.287837 0.376450 2.00000000 :BAN00036: 36 0.298992 0.393556 1.93041716 :BAN00037: 37 0.338661 0.422908 1.89619422 :BAN00038: 38 0.339092 0.429649 1.86985953 :BAN00039: 39 0.369410 0.524317 0.19783233 :BAN00040: 40 0.369975 0.554694 0.10569676 :BAN00041: 41 0.439889 0.662227 0.00000000 :BAN00042: 42 0.439929 0.679815 0.00000000 :BAN00043: 43 0.601549 0.820748 0.00000000 :BAN00044: 44 0.605754 0.839682 0.00000000 :BAN00045: 45 0.631641 0.911792 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5084 6.2518 0.0254 2.1568 4.3516 0.0000 1.3145 1.2593 1.2120 2.4661 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1618 -0.2514 6.0949 -3.4391 0.0150 -0.5034 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1788 0.4136 0.2129 6.2368 0.3248 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.279274 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0760 -0.2022 9.9194 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3678 0.1372 1.0569 0.2168 0.0580 0.3046 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.172144 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878178 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7882 6.0413 -2.6362 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1891 0.3353 0.2216 0.0986 0.2559 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116993 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309157835 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3756499723 = 26.1896963815 sum_i Sigma_oo(i)*n(i)/2= 82.018404164 *n/2= 82.0455660616 :EORB -0.68646506379 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397223548 Ry :2S 001: 2S -59.323666414 Ry :2PP001: 2P* -51.025685321 Ry :2P 001: 2P -50.108278409 Ry :3S 001: 3S -5.989402063 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.477 0.000 0.000 -83.477 :1S 002: 1S -804.518749243 Ry :2S 002: 2S -99.917573383 Ry :2PP002: 2P* -88.775881337 Ry :2P 002: 2P -86.433349236 Ry :3S 002: 3S -11.515468168 Ry :3PP002: 3P* -7.843000525 Ry :3P 002: 3P -7.528752665 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.602 0.000 0.000 44.602 :1S 003: 1S -91.802668509 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060501 0.000000 14883.186462 14889.246962 :RTO002: 2 27.389010 0.000000 31233.449647 31260.838658 :RTO003: 3 71.054274 0.000000 1081.934154 1152.988428 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228986 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283161 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232402 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783858 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006586 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003023 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001806 :DIS : CHARGE DISTANCE ( 0.0006586 for atom 1 spin 1) 0.0003805 :BIG check (qbig,qrms,qtot) 0.220D-03 0.305D-03 0.381D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42122 DISTAN 0.0002081 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0003410 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 1.0001 Expected 0.0178 Next 0.0150 All 1.0007 :INFO : Bounds 0.542D-01 0.200D+00 0.668D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.231 RED 1.000 PRED 0.018 NEXT 0.015 :INFO : DMIXM and Projections 0.542D-01 0.150D-01 :DIRP : |BROYD|= 0.615D-04 |PRATT|= 0.203D-03 ANGLE= 100.8 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.933D-03 ANGLE= 118.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283449 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342076 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232363 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783836 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434370 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.728 0.000 0.000 15.728 partial forces :FOR003: 3.ATOM 88.449 0.000 0.000 -88.449 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.728 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.449 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.728000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.449000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE216:216. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.22298 *10**21 V / m**2 V20 TOT/SRF= 0.19310 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11149 0.00000 0.00000 -0.11149 0.00000 0.00000 0.00000 -0.11149 0.00000 0.00000 -0.11149 0.00000 0.00000 0.00000 0.22298 0.00000 0.00000 0.22298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.19078 *10**21 V / m**2 V20 TOT/SRF= -1.89727 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09539 0.00000 0.00000 1.09539 0.00000 0.00000 0.00000 1.09539 0.00000 0.00000 1.09539 0.00000 0.00000 0.00000 -2.19078 0.00000 0.00000 -2.19078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12221 *10**21 V / m**2 V20 TOT/SRF= -0.97186 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 -1.12221 0.00000 0.00000 -1.12221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.021 0.000 0.000 99.021 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.040 0.000 0.000 -133.040 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125334E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125334E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223951E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881810E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881810E-02 :DEN : DENSITY INTEGRALS = -6085.438368 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52171 -0.54930 v5,v5c,v5x -1.21405 -0.45930 -0.75475 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69818 -0.69707 v5,v5c,v5x 0.00111 0.69818 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991390 -5.0991042 -3.5000961 -3.5000961 -3.4939983 :EIG00006: -3.4939983 -3.4923133 -3.4909774 -2.6569047 -2.6569047 :EIG00011: -2.6566856 -2.6566856 -2.6543945 -2.6541012 -1.2934183 :EIG00016: -1.2932339 -1.2927408 -1.2924689 -1.2922157 -1.2922157 :EIG00021: -1.2918708 -1.2918708 -1.2912975 -1.2912411 -0.3411810 :EIG00026: -0.1913198 0.0510729 0.1604026 0.2196117 0.2196117 :EIG00031: 0.2364397 0.3186898 0.3267757 0.3267757 0.3347516 :EIG00036: 0.3935498 0.4072221 0.4072221 0.4356665 0.5387274 :EIG00041: 0.6562630 0.6797858 0.6797858 0.7232497 0.7356346 :EIG00046: 0.8017655 0.8206600 0.8206600 0.9997723 1.0036091 :EIG00051: 1.0964283 1.1740613 1.1740613 1.2266022 1.2309551 :EIG00056: 1.3162782 1.3192362 1.3192362 1.5213127 1.5213127 :EIG00061: 1.5233267 1.5233267 1.5713241 1.6142127 1.6515003 :EIG00066: 1.6515003 1.6727276 1.7211997 1.7273000 1.8539560 :EIG00071: 1.9641143 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181850 0.243993 2.00000000 :BAN00031: 31 0.222266 0.268793 2.00000000 :BAN00032: 32 0.235767 0.334190 2.00000000 :BAN00033: 33 0.265455 0.334190 2.00000000 :BAN00034: 34 0.273484 0.348146 2.00000000 :BAN00035: 35 0.287835 0.376450 2.00000000 :BAN00036: 36 0.298994 0.393554 1.93041717 :BAN00037: 37 0.338659 0.422908 1.89619736 :BAN00038: 38 0.339090 0.429649 1.86986404 :BAN00039: 39 0.369408 0.524318 0.19782909 :BAN00040: 40 0.369973 0.554696 0.10569234 :BAN00041: 41 0.439889 0.662228 0.00000000 :BAN00042: 42 0.439928 0.679815 0.00000000 :BAN00043: 43 0.601550 0.820750 0.00000000 :BAN00044: 44 0.605755 0.839683 0.00000000 :BAN00045: 45 0.631643 0.911793 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235803 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5084 6.2519 0.0254 2.1568 4.3516 0.0000 1.3145 1.2593 1.2120 2.4661 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1618 -0.2514 6.0949 -3.4391 0.0150 -0.5034 0.0044 -0.6596 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1788 0.4136 0.2129 6.2368 0.3248 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.279089 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0760 -0.2022 9.9194 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3678 0.1372 1.0569 0.2168 0.0580 0.3046 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.171988 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7882 6.0413 -2.6362 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1891 0.3353 0.2216 0.0986 0.2559 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116988 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309192080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3756499723 = 26.1896963815 sum_i Sigma_oo(i)*n(i)/2= 82.018404164 *n/2= 82.0455660616 :EORB -0.68646506379 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397216071 Ry :2S 001: 2S -59.323664589 Ry :2PP001: 2P* -51.025682764 Ry :2P 001: 2P -50.108275916 Ry :3S 001: 3S -5.989404162 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.373 0.000 0.000 -83.373 :1S 002: 1S -804.518754546 Ry :2S 002: 2S -99.917576606 Ry :2PP002: 2P* -88.775884864 Ry :2P 002: 2P -86.433352724 Ry :3S 002: 3S -11.515469150 Ry :3PP002: 3P* -7.843001487 Ry :3P 002: 3P -7.528753595 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.602 0.000 0.000 44.602 :1S 003: 1S -91.802669401 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060513 0.000000 14883.186414 14889.246927 :RTO002: 2 27.389009 0.000000 31233.449576 31260.838585 :RTO003: 3 71.054210 0.000000 1081.934145 1152.988355 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5237948 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351729 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228936 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283449 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342076 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232363 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783836 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006820 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003045 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001854 :DIS : CHARGE DISTANCE ( 0.0006820 for atom 1 spin 1) 0.0003906 :BIG check (qbig,qrms,qtot) 0.227D-03 0.314D-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 5.42123 DISTAN 0.0002092 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0003435 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 1.0065 Expected 0.0150 Next 0.0111 All 1.0073 :INFO : Bounds 0.538D-01 0.200D+00 0.905D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 4.222 RED 1.007 PRED 0.015 NEXT 0.011 :INFO : DMIXM and Projections 0.538D-01 0.111D-01 :DIRP : |BROYD|= 0.307D-04 |PRATT|= 0.203D-03 ANGLE= 82.0 DEGREES :DIRB : |BROYD|= 0.703D-04 |PRATT|= 0.933D-03 ANGLE= 90.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283356 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342112 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783839 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434378 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.648 0.000 0.000 15.648 partial forces :FOR003: 3.ATOM 88.438 0.000 0.000 -88.438 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.648 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.438 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.648000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.438000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE217:217. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.22361 *10**21 V / m**2 V20 TOT/SRF= 0.19365 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11180 0.00000 0.00000 -0.11180 0.00000 0.00000 0.00000 -0.11180 0.00000 0.00000 -0.11180 0.00000 0.00000 0.00000 0.22361 0.00000 0.00000 0.22361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.19065 *10**21 V / m**2 V20 TOT/SRF= -1.89716 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09533 0.00000 0.00000 1.09533 0.00000 0.00000 0.00000 1.09533 0.00000 0.00000 1.09533 0.00000 0.00000 0.00000 -2.19065 0.00000 0.00000 -2.19065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12220 *10**21 V / m**2 V20 TOT/SRF= -0.97185 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 -1.12220 0.00000 0.00000 -1.12220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.103 0.000 0.000 99.103 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.041 0.000 0.000 -133.041 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125303E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125303E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223979E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881775E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881775E-02 :DEN : DENSITY INTEGRALS = -6085.438450 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52171 -0.54930 v5,v5c,v5x -1.21404 -0.45930 -0.75475 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69818 -0.69707 v5,v5c,v5x 0.00111 0.69818 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991410 -5.0991063 -3.5000918 -3.5000918 -3.4939940 :EIG00006: -3.4939940 -3.4923107 -3.4909748 -2.6569067 -2.6569067 :EIG00011: -2.6566877 -2.6566877 -2.6543967 -2.6541034 -1.2934189 :EIG00016: -1.2932345 -1.2927414 -1.2924695 -1.2922166 -1.2922166 :EIG00021: -1.2918716 -1.2918716 -1.2912984 -1.2912420 -0.3411812 :EIG00026: -0.1913201 0.0510722 0.1604044 0.2196135 0.2196135 :EIG00031: 0.2364430 0.3186915 0.3267773 0.3267773 0.3347539 :EIG00036: 0.3935538 0.4072230 0.4072230 0.4356706 0.5387260 :EIG00041: 0.6562624 0.6797863 0.6797863 0.7232498 0.7356359 :EIG00046: 0.8017656 0.8206592 0.8206592 0.9997721 1.0036086 :EIG00051: 1.0964281 1.1740611 1.1740611 1.2266016 1.2309539 :EIG00056: 1.3162778 1.3192359 1.3192359 1.5213123 1.5213123 :EIG00061: 1.5233258 1.5233258 1.5713234 1.6142127 1.6515000 :EIG00066: 1.6515000 1.6727274 1.7212002 1.7272998 1.8539551 :EIG00071: 1.9641143 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181851 0.243994 2.00000000 :BAN00031: 31 0.222267 0.268796 2.00000000 :BAN00032: 32 0.235768 0.334192 2.00000000 :BAN00033: 33 0.265456 0.334192 2.00000000 :BAN00034: 34 0.273486 0.348148 2.00000000 :BAN00035: 35 0.287837 0.376451 2.00000000 :BAN00036: 36 0.298994 0.393558 1.93041726 :BAN00037: 37 0.338662 0.422909 1.89619270 :BAN00038: 38 0.339093 0.429649 1.86985663 :BAN00039: 39 0.369411 0.524318 0.19783635 :BAN00040: 40 0.369976 0.554696 0.10569706 :BAN00041: 41 0.439891 0.662228 0.00000000 :BAN00042: 42 0.439930 0.679816 0.00000000 :BAN00043: 43 0.601550 0.820749 0.00000000 :BAN00044: 44 0.605755 0.839683 0.00000000 :BAN00045: 45 0.631643 0.911793 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5084 6.2518 0.0254 2.1568 4.3516 0.0000 1.3145 1.2593 1.2120 2.4661 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1618 -0.2514 6.0949 -3.4391 0.0150 -0.5034 0.0044 -0.6597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1788 0.4136 0.2129 6.2368 0.3248 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.278613 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124103 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0760 -0.2022 9.9194 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3678 0.1372 1.0570 0.2168 0.0580 0.3046 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.172044 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878176 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7882 6.0413 -2.6362 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1891 0.3353 0.2216 0.0986 0.2559 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116995 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309157984 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3756499723 = 26.1896963815 sum_i Sigma_oo(i)*n(i)/2= 82.018404164 *n/2= 82.0455660616 :EORB -0.68646506379 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397212832 Ry :2S 001: 2S -59.323659921 Ry :2PP001: 2P* -51.025678243 Ry :2P 001: 2P -50.108271383 Ry :3S 001: 3S -5.989400277 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.420 0.000 0.000 -83.420 :1S 002: 1S -804.518755388 Ry :2S 002: 2S -99.917577587 Ry :2PP002: 2P* -88.775885837 Ry :2P 002: 2P -86.433353699 Ry :3S 002: 3S -11.515469898 Ry :3PP002: 3P* -7.843002233 Ry :3P 002: 3P -7.528754337 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.601 0.000 0.000 44.601 :1S 003: 1S -91.802673294 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060512 0.000000 14883.186388 14889.246899 :RTO002: 2 27.389032 0.000000 31233.449595 31260.838627 :RTO003: 3 71.054304 0.000000 1081.934151 1152.988455 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351446 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229010 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781764 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283356 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783839 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006656 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002987 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001805 :DIS : CHARGE DISTANCE ( 0.0006656 for atom 1 spin 1) 0.0003816 :BIG check (qbig,qrms,qtot) 0.222D-03 0.307D-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 5.42122 DISTAN 0.0002086 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0003421 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 0.9963 Expected 0.0111 Next 0.0109 All 0.9958 :INFO : Bounds 0.540D-01 0.200D+00 0.917D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.212 RED 0.996 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.540D-01 0.109D-01 :DIRP : |BROYD|= 0.151D-04 |PRATT|= 0.202D-03 ANGLE= 83.7 DEGREES :DIRB : |BROYD|= 0.333D-04 |PRATT|= 0.933D-03 ANGLE= 110.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283394 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342101 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232360 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434370 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.683 0.000 0.000 15.683 partial forces :FOR003: 3.ATOM 88.440 0.000 0.000 -88.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.683 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.683000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.440000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE218:218. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.22384 *10**21 V / m**2 V20 TOT/SRF= 0.19385 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11192 0.00000 0.00000 -0.11192 0.00000 0.00000 0.00000 -0.11192 0.00000 0.00000 -0.11192 0.00000 0.00000 0.00000 0.22384 0.00000 0.00000 0.22384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.19079 *10**21 V / m**2 V20 TOT/SRF= -1.89728 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09539 0.00000 0.00000 1.09539 0.00000 0.00000 0.00000 1.09539 0.00000 0.00000 1.09539 0.00000 0.00000 0.00000 -2.19079 0.00000 0.00000 -2.19079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12220 *10**21 V / m**2 V20 TOT/SRF= -0.97186 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 0.56110 0.00000 0.00000 0.56110 0.00000 0.00000 0.00000 -1.12220 0.00000 0.00000 -1.12220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.092 0.000 0.000 99.092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.053 0.000 0.000 -133.053 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125321E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125321E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223925E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223925E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881792E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881792E-02 :DEN : DENSITY INTEGRALS = -6085.438439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45930 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52171 -0.54930 v5,v5c,v5x -1.21404 -0.45930 -0.75475 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69818 -0.69707 v5,v5c,v5x 0.00111 0.69818 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991410 -5.0991062 -3.5000918 -3.5000918 -3.4939940 :EIG00006: -3.4939940 -3.4923108 -3.4909749 -2.6569067 -2.6569067 :EIG00011: -2.6566877 -2.6566877 -2.6543966 -2.6541033 -1.2934195 :EIG00016: -1.2932351 -1.2927419 -1.2924700 -1.2922169 -1.2922169 :EIG00021: -1.2918720 -1.2918720 -1.2912987 -1.2912423 -0.3411811 :EIG00026: -0.1913201 0.0510724 0.1604048 0.2196136 0.2196136 :EIG00031: 0.2364432 0.3186914 0.3267773 0.3267773 0.3347538 :EIG00036: 0.3935539 0.4072231 0.4072231 0.4356706 0.5387261 :EIG00041: 0.6562626 0.6797861 0.6797861 0.7232498 0.7356360 :EIG00046: 0.8017655 0.8206593 0.8206593 0.9997722 1.0036089 :EIG00051: 1.0964282 1.1740614 1.1740614 1.2266016 1.2309540 :EIG00056: 1.3162779 1.3192359 1.3192359 1.5213126 1.5213126 :EIG00061: 1.5233258 1.5233258 1.5713235 1.6142131 1.6515002 :EIG00066: 1.6515002 1.6727274 1.7212004 1.7273002 1.8539553 :EIG00071: 1.9641143 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181851 0.243994 2.00000000 :BAN00031: 31 0.222267 0.268796 2.00000000 :BAN00032: 32 0.235768 0.334192 2.00000000 :BAN00033: 33 0.265457 0.334192 2.00000000 :BAN00034: 34 0.273486 0.348148 2.00000000 :BAN00035: 35 0.287838 0.376451 2.00000000 :BAN00036: 36 0.298994 0.393558 1.93041714 :BAN00037: 37 0.338662 0.422909 1.89619248 :BAN00038: 38 0.339093 0.429650 1.86985631 :BAN00039: 39 0.369411 0.524318 0.19783716 :BAN00040: 40 0.369976 0.554696 0.10569692 :BAN00041: 41 0.439891 0.662228 0.00000000 :BAN00042: 42 0.439930 0.679815 0.00000000 :BAN00043: 43 0.601550 0.820749 0.00000000 :BAN00044: 44 0.605755 0.839683 0.00000000 :BAN00045: 45 0.631643 0.911793 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5084 6.2518 0.0254 2.1568 4.3516 0.0000 1.3145 1.2593 1.2120 2.4661 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1618 -0.2514 6.0949 -3.4391 0.0150 -0.5034 0.0044 -0.6596 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1788 0.4136 0.2129 6.2368 0.3248 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.278573 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124104 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0760 -0.2022 9.9194 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3678 0.1372 1.0570 0.2168 0.0580 0.3046 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.172013 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878176 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7882 6.0413 -2.6362 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2413 0.1891 0.3353 0.2216 0.0986 0.2559 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.116996 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309164185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3756499723 = 26.1896963815 sum_i Sigma_oo(i)*n(i)/2= 82.018404164 *n/2= 82.0455660616 :EORB -0.68646506379 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397210561 Ry :2S 001: 2S -59.323659384 Ry :2PP001: 2P* -51.025677490 Ry :2P 001: 2P -50.108270649 Ry :3S 001: 3S -5.989400360 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.414 0.000 0.000 -83.414 :1S 002: 1S -804.518756383 Ry :2S 002: 2S -99.917578187 Ry :2PP002: 2P* -88.775886484 Ry :2P 002: 2P -86.433354340 Ry :3S 002: 3S -11.515470375 Ry :3PP002: 3P* -7.843002709 Ry :3P 002: 3P -7.528754810 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.604 0.000 0.000 44.604 :1S 003: 1S -91.802673950 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060508 0.000000 14883.186378 14889.246886 :RTO002: 2 27.389040 0.000000 31233.449562 31260.838602 :RTO003: 3 71.054304 0.000000 1081.934149 1152.988453 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283394 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342101 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232360 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002974 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001810 :DIS : CHARGE DISTANCE ( 0.0006660 for atom 1 spin 1) 0.0003815 :BIG check (qbig,qrms,qtot) 0.222D-03 0.307D-03 0.381D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42122 DISTAN 0.0002084 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0003423 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 1.0000 Expected 0.0109 Next 0.4613 All 1.0006 :INFO : Bounds 0.540D-01 0.200D+00 0.217D+00 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.351 RED 1.000 PRED 0.011 NEXT 0.461 :INFO : DMIXM and Projections 0.540D-01 0.461D+00 :DIRP : |BROYD|= 0.408D-02 |PRATT|= 0.209D-03 ANGLE= 50.6 DEGREES :DIRB : |BROYD|= 0.124D-01 |PRATT|= 0.935D-03 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5269904 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346621 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232622 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785805 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434370 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.678 0.000 0.000 15.678 partial forces :FOR003: 3.ATOM 88.449 0.000 0.000 -88.449 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.678 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.449 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.678000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.449000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE219:219. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.22455 *10**21 V / m**2 V20 TOT/SRF= 0.19446 0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11227 0.00000 0.00000 -0.11227 0.00000 0.00000 0.00000 -0.11227 0.00000 0.00000 -0.11227 0.00000 0.00000 0.00000 0.22455 0.00000 0.00000 0.22455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24276E+00 :EFG002: EFG = -2.15388 *10**21 V / m**2 V20 TOT/SRF= -1.86532 -0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07694 0.00000 0.00000 1.07694 0.00000 0.00000 0.00000 1.07694 0.00000 0.00000 1.07694 0.00000 0.00000 0.00000 -2.15388 0.00000 0.00000 -2.15388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43281E+00 :EFG003: EFG = -1.12153 *10**21 V / m**2 V20 TOT/SRF= -0.97128 -0.02367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56077 0.00000 0.00000 0.56077 0.00000 0.00000 0.00000 0.56077 0.00000 0.00000 0.56077 0.00000 0.00000 0.00000 -1.12153 0.00000 0.00000 -1.12153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 106.033 0.000 0.000 106.033 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.604 0.000 0.000 -133.604 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120759E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120759E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3240050E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3240050E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1877083E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1877083E-02 :DEN : DENSITY INTEGRALS = -6085.423650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45905 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02782 0.52148 -0.54930 v5,v5c,v5x -1.21374 -0.45905 -0.75469 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00101 0.69805 -0.69704 v5,v5c,v5x 0.00101 0.69805 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992290 -5.0991943 -3.5000576 -3.5000576 -3.4939597 :EIG00006: -3.4939597 -3.4923390 -3.4910032 -2.6569902 -2.6569902 :EIG00011: -2.6567711 -2.6567711 -2.6544933 -2.6542000 -1.2935467 :EIG00016: -1.2933624 -1.2928716 -1.2925997 -1.2923758 -1.2923758 :EIG00021: -1.2920308 -1.2920308 -1.2914676 -1.2914113 -0.3412503 :EIG00026: -0.1914021 0.0509537 0.1604183 0.2196130 0.2196130 :EIG00031: 0.2364726 0.3186564 0.3267622 0.3267622 0.3347547 :EIG00036: 0.3936121 0.4071878 0.4071878 0.4357006 0.5385438 :EIG00041: 0.6561733 0.6797130 0.6797130 0.7231702 0.7356169 :EIG00046: 0.8017278 0.8205351 0.8205351 0.9996859 1.0035140 :EIG00051: 1.0963448 1.1740140 1.1740140 1.2264896 1.2307899 :EIG00056: 1.3162152 1.3191450 1.3191450 1.5212463 1.5212463 :EIG00061: 1.5231797 1.5231797 1.5712059 1.6141881 1.6514076 :EIG00066: 1.6514076 1.6726584 1.7211220 1.7272687 1.8538314 :EIG00071: 1.9640371 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181842 0.243966 2.00000000 :BAN00031: 31 0.222241 0.268790 2.00000000 :BAN00032: 32 0.235750 0.334191 2.00000000 :BAN00033: 33 0.265425 0.334191 2.00000000 :BAN00034: 34 0.273476 0.348154 2.00000000 :BAN00035: 35 0.287839 0.376414 2.00000000 :BAN00036: 36 0.298875 0.393616 1.93042326 :BAN00037: 37 0.338683 0.422877 1.89600173 :BAN00038: 38 0.339123 0.429623 1.86956779 :BAN00039: 39 0.369423 0.524241 0.19813479 :BAN00040: 40 0.369987 0.554565 0.10587243 :BAN00041: 41 0.439857 0.662137 0.00000000 :BAN00042: 42 0.439896 0.679742 0.00000000 :BAN00043: 43 0.601484 0.820637 0.00000000 :BAN00044: 44 0.605679 0.839606 0.00000000 :BAN00045: 45 0.631556 0.911707 0.00000000 Energy to separate low and high energystates: -0.00634 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5084 6.2510 0.0254 2.1568 4.3516 0.0000 1.3145 1.2588 1.2119 2.4658 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2515 6.0948 -3.4392 0.0150 -0.5035 0.0044 -0.6598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2822 0.1788 0.4136 0.2129 6.2359 0.3248 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.260042 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9774 0.0093 0.3881 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6347 -0.2163 0.0760 -0.2023 9.9194 -1.2922 0.0002 -2.0348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3677 0.1372 1.0572 0.2168 0.0580 0.3047 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.178418 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878355 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7882 6.0413 -2.6363 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2414 0.1891 0.3354 0.2216 0.0986 0.2559 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.117089 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.314148300 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3756499723 = 26.1896963815 sum_i Sigma_oo(i)*n(i)/2= 82.018404164 *n/2= 82.0455660616 :EORB -0.68646506379 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397628855 Ry :2S 001: 2S -59.323854960 Ry :2PP001: 2P* -51.025902949 Ry :2P 001: 2P -50.108493457 Ry :3S 001: 3S -5.989390076 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 87.348 0.000 0.000 -87.348 :1S 002: 1S -804.518787088 Ry :2S 002: 2S -99.917682462 Ry :2PP002: 2P* -88.775980482 Ry :2P 002: 2P -86.433449619 Ry :3S 002: 3S -11.515621126 Ry :3PP002: 3P* -7.843152623 Ry :3P 002: 3P -7.528904893 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.591 0.000 0.000 44.591 :1S 003: 1S -91.802773071 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059903 0.000000 14883.190100 14889.250004 :RTO002: 2 27.390754 0.000000 31233.454748 31260.845502 :RTO003: 3 71.057983 0.000000 1081.934933 1152.992916 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5246881 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342208 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232152 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783547 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5269904 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346621 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232622 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785805 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003435 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000961 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002780 :DIS : CHARGE DISTANCE ( 0.0003435 for atom 1 spin 1) 0.0002392 :BIG check (qbig,qrms,qtot) 0.114D-03 0.185D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42031 DISTAN 0.0002201 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0001365 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 0.7981 Expected 0.4613 Next 0.9091 All 0.4469 :INFO : Bounds 0.108D+00 0.200D+00 0.110D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.004 RED 0.798 PRED 0.461 NEXT 0.909 :INFO : DMIXM and Projections 0.108D+00 0.909D+00 :DIRP : |BROYD|= 0.543D-03 |PRATT|= 0.406D-03 ANGLE= 17.1 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.832D-03 ANGLE= 25.7 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5271595 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346194 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.434142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.685 0.000 0.000 18.685 partial forces :FOR003: 3.ATOM 89.013 0.000 0.000 -89.013 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.685 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.013 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.685000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.013000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE220:220. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42245E+00 :EFG001: EFG = 0.23221 *10**21 V / m**2 V20 TOT/SRF= 0.20110 0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11610 0.00000 0.00000 -0.11610 0.00000 0.00000 0.00000 -0.11610 0.00000 0.00000 -0.11610 0.00000 0.00000 0.00000 0.23221 0.00000 0.00000 0.23221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24277E+00 :EFG002: EFG = -2.15702 *10**21 V / m**2 V20 TOT/SRF= -1.86803 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07851 0.00000 0.00000 1.07851 0.00000 0.00000 0.00000 1.07851 0.00000 0.00000 1.07851 0.00000 0.00000 0.00000 -2.15702 0.00000 0.00000 -2.15702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12155 *10**21 V / m**2 V20 TOT/SRF= -0.97129 -0.02373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56078 0.00000 0.00000 0.56078 0.00000 0.00000 0.00000 0.56078 0.00000 0.00000 0.56078 0.00000 0.00000 0.00000 -1.12155 0.00000 0.00000 -1.12155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.866 0.000 0.000 104.866 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.664 0.000 0.000 -133.664 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121248E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3239741E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3239741E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1877889E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1877889E-02 :DEN : DENSITY INTEGRALS = -6085.423482 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52150 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02780 0.52150 -0.54930 v5,v5c,v5x -1.21377 -0.45907 -0.75469 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00102 0.69806 -0.69704 v5,v5c,v5x 0.00102 0.69806 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992135 -5.0991787 -3.5000777 -3.5000777 -3.4939801 :EIG00006: -3.4939801 -3.4923747 -3.4910389 -2.6569755 -2.6569755 :EIG00011: -2.6567564 -2.6567564 -2.6544749 -2.6541816 -1.2935443 :EIG00016: -1.2933600 -1.2928690 -1.2925971 -1.2923681 -1.2923681 :EIG00021: -1.2920232 -1.2920232 -1.2914583 -1.2914019 -0.3412426 :EIG00026: -0.1913961 0.0509668 0.1604194 0.2195989 0.2195989 :EIG00031: 0.2364616 0.3186382 0.3267496 0.3267496 0.3347301 :EIG00036: 0.3935987 0.4071832 0.4071832 0.4356827 0.5385646 :EIG00041: 0.6561847 0.6797093 0.6797093 0.7231678 0.7356168 :EIG00046: 0.8017257 0.8205490 0.8205490 0.9996922 1.0035273 :EIG00051: 1.0963488 1.1740211 1.1740211 1.2264973 1.2308097 :EIG00056: 1.3162203 1.3191516 1.3191516 1.5212550 1.5212550 :EIG00061: 1.5231942 1.5231942 1.5712196 1.6141956 1.6514144 :EIG00066: 1.6514144 1.6726593 1.7211261 1.7272761 1.8538468 :EIG00071: 1.9640405 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181847 0.243959 2.00000000 :BAN00031: 31 0.222234 0.268776 2.00000000 :BAN00032: 32 0.235749 0.334174 2.00000000 :BAN00033: 33 0.265423 0.334174 2.00000000 :BAN00034: 34 0.273466 0.348131 2.00000000 :BAN00035: 35 0.287822 0.376405 2.00000000 :BAN00036: 36 0.298880 0.393603 1.93041701 :BAN00037: 37 0.338666 0.422875 1.89601273 :BAN00038: 38 0.339107 0.429621 1.86957456 :BAN00039: 39 0.369399 0.524241 0.19815415 :BAN00040: 40 0.369963 0.554579 0.10584154 :BAN00041: 41 0.439841 0.662148 0.00000000 :BAN00042: 42 0.439880 0.679738 0.00000000 :BAN00043: 43 0.601482 0.820645 0.00000000 :BAN00044: 44 0.605677 0.839612 0.00000000 :BAN00045: 45 0.631560 0.911714 0.00000000 Energy to separate low and high energystates: -0.00633 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233717 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2494 0.0254 2.1570 4.3518 0.0000 1.3107 1.2567 1.2117 2.4704 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2514 6.0964 -3.4383 0.0149 -0.5067 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1794 0.4124 0.2131 6.2345 0.3250 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.201173 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124970 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1337 9.9773 0.0093 0.3883 0.7455 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6249 -0.2167 0.0790 -0.2018 9.9194 -1.2921 0.0002 -2.0229 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3776 0.1356 1.0548 0.2173 0.0579 0.3054 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.184902 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878649 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1385 -4.7815 6.0406 -2.6365 0.0086 -0.2625 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1906 0.3362 0.2219 0.0987 0.2564 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.113970 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.310412161 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3428194164 = 26.1865662465 sum_i Sigma_oo(i)*n(i)/2= 81.9989284566 *n/2= 81.930766416 :EORB -0.674415828788 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397602273 Ry :2S 001: 2S -59.323872545 Ry :2PP001: 2P* -51.025915232 Ry :2P 001: 2P -50.108506204 Ry :3S 001: 3S -5.989417006 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.673 0.000 0.000 -86.673 :1S 002: 1S -804.518801004 Ry :2S 002: 2S -99.917683685 Ry :2PP002: 2P* -88.775983353 Ry :2P 002: 2P -86.433452280 Ry :3S 002: 3S -11.515615832 Ry :3PP002: 3P* -7.843147346 Ry :3P 002: 3P -7.528899564 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.624 0.000 0.000 44.624 :1S 003: 1S -91.802747942 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061115 0.000000 14883.190027 14889.251142 :RTO002: 2 27.396151 0.000000 31233.454128 31260.850279 :RTO003: 3 71.058001 0.000000 1081.934823 1152.992823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5252610 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330876 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237680 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5271595 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346194 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012193 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004638 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001414 :DIS : CHARGE DISTANCE ( 0.0012193 for atom 1 spin 1) 0.0006081 :BIG check (qbig,qrms,qtot) 0.406D-03 0.536D-03 0.608D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42049 DISTAN 0.0002932 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003666 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 2.1198 Expected 0.9091 Next 0.3854 All 2.4387 :INFO : Bounds 0.540D-01 0.200D+00 0.259D+00 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 3.948 RED 2.120 PRED 0.909 NEXT 0.385 :INFO : DMIXM and Projections 0.540D-01 0.385D+00 :DIRP : |BROYD|= 0.332D-03 |PRATT|= 0.266D-03 ANGLE= 127.7 DEGREES :DIRB : |BROYD|= 0.644D-03 |PRATT|= 0.101D-02 ANGLE= 116.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5270428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346525 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232502 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.418319 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.193 0.000 0.000 18.193 partial forces :FOR003: 3.ATOM 89.040 0.000 0.000 -89.040 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.193 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.040 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.193000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.040000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE221:221. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.22844 *10**21 V / m**2 V20 TOT/SRF= 0.19784 0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11422 0.00000 0.00000 -0.11422 0.00000 0.00000 0.00000 -0.11422 0.00000 0.00000 -0.11422 0.00000 0.00000 0.00000 0.22844 0.00000 0.00000 0.22844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24276E+00 :EFG002: EFG = -2.15454 *10**21 V / m**2 V20 TOT/SRF= -1.86589 -0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07727 0.00000 0.00000 1.07727 0.00000 0.00000 0.00000 1.07727 0.00000 0.00000 1.07727 0.00000 0.00000 0.00000 -2.15454 0.00000 0.00000 -2.15454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43282E+00 :EFG003: EFG = -1.12153 *10**21 V / m**2 V20 TOT/SRF= -0.97127 -0.02369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56077 0.00000 0.00000 0.56077 0.00000 0.00000 0.00000 0.56077 0.00000 0.00000 0.56077 0.00000 0.00000 0.00000 -1.12153 0.00000 0.00000 -1.12153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 105.658 0.000 0.000 105.658 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.642 0.000 0.000 -133.642 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120869E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120869E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3240246E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3240246E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1877358E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1877358E-02 :DEN : DENSITY INTEGRALS = -6085.422954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45906 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52148 -0.54930 v5,v5c,v5x -1.21375 -0.45906 -0.75469 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00101 0.69805 -0.69704 v5,v5c,v5x 0.00101 0.69805 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992245 -5.0991898 -3.5000678 -3.5000678 -3.4939701 :EIG00006: -3.4939701 -3.4923589 -3.4910231 -2.6569860 -2.6569860 :EIG00011: -2.6567669 -2.6567669 -2.6544877 -2.6541945 -1.2935501 :EIG00016: -1.2933658 -1.2928749 -1.2926031 -1.2923774 -1.2923774 :EIG00021: -1.2920325 -1.2920325 -1.2914687 -1.2914124 -0.3412484 :EIG00026: -0.1914014 0.0509570 0.1604187 0.2196053 0.2196053 :EIG00031: 0.2364673 0.3186457 0.3267549 0.3267549 0.3347417 :EIG00036: 0.3936060 0.4071841 0.4071841 0.4356918 0.5385491 :EIG00041: 0.6561764 0.6797088 0.6797088 0.7231669 0.7356159 :EIG00046: 0.8017259 0.8205387 0.8205387 0.9996865 1.0035180 :EIG00051: 1.0963446 1.1740162 1.1740162 1.2264905 1.2307952 :EIG00056: 1.3162160 1.3191458 1.3191458 1.5212488 1.5212488 :EIG00061: 1.5231830 1.5231830 1.5712094 1.6141909 1.6514083 :EIG00066: 1.6514083 1.6726572 1.7211218 1.7272713 1.8538357 :EIG00071: 1.9640368 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181844 0.243961 2.00000000 :BAN00031: 31 0.222236 0.268782 2.00000000 :BAN00032: 32 0.235749 0.334182 2.00000000 :BAN00033: 33 0.265423 0.334182 2.00000000 :BAN00034: 34 0.273470 0.348142 2.00000000 :BAN00035: 35 0.287830 0.376408 2.00000000 :BAN00036: 36 0.298874 0.393610 1.93042041 :BAN00037: 37 0.338674 0.422875 1.89600265 :BAN00038: 38 0.339115 0.429621 1.86956412 :BAN00039: 39 0.369410 0.524239 0.19815189 :BAN00040: 40 0.369974 0.554568 0.10586092 :BAN00041: 41 0.439847 0.662140 0.00000000 :BAN00042: 42 0.439886 0.679738 0.00000000 :BAN00043: 43 0.601481 0.820638 0.00000000 :BAN00044: 44 0.605675 0.839607 0.00000000 :BAN00045: 45 0.631555 0.911708 0.00000000 Energy to separate low and high energystates: -0.00634 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233589 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2492 0.0254 2.1570 4.3518 0.0000 1.3106 1.2567 1.2117 2.4703 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2514 6.0964 -3.4383 0.0149 -0.5067 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1794 0.4124 0.2131 6.2344 0.3250 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.203753 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125005 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1338 9.9773 0.0093 0.3883 0.7455 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6249 -0.2167 0.0790 -0.2018 9.9194 -1.2921 0.0002 -2.0229 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3776 0.1356 1.0548 0.2173 0.0579 0.3054 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.185848 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878673 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1385 -4.7816 6.0406 -2.6365 0.0086 -0.2625 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1906 0.3362 0.2219 0.0987 0.2564 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.114003 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.310564727 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3428194164 = 26.1865662465 sum_i Sigma_oo(i)*n(i)/2= 81.9989284566 *n/2= 81.930766416 :EORB -0.674415828788 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397631202 Ry :2S 001: 2S -59.323871977 Ry :2PP001: 2P* -51.025918315 Ry :2P 001: 2P -50.108508966 Ry :3S 001: 3S -5.989404457 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 87.131 0.000 0.000 -87.131 :1S 002: 1S -804.518797437 Ry :2S 002: 2S -99.917688207 Ry :2PP002: 2P* -88.775986830 Ry :2P 002: 2P -86.433455890 Ry :3S 002: 3S -11.515623849 Ry :3PP002: 3P* -7.843155315 Ry :3P 002: 3P -7.528907545 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.606 0.000 0.000 44.606 :1S 003: 1S -91.802765563 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061106 0.000000 14883.190206 14889.251312 :RTO002: 2 27.396281 0.000000 31233.454608 31260.850889 :RTO003: 3 71.058488 0.000000 1081.934902 1152.993390 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5253997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1238031 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786729 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5270428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346525 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232502 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012898 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004847 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001725 :DIS : CHARGE DISTANCE ( 0.0012898 for atom 1 spin 1) 0.0006490 :BIG check (qbig,qrms,qtot) 0.430D-03 0.567D-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 5.42037 DISTAN 0.0003116 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003771 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 1.0460 Expected 0.3854 Next 0.2529 All 1.0311 :INFO : Bounds 0.524D-01 0.200D+00 0.395D+00 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 3.886 RED 1.046 PRED 0.385 NEXT 0.253 :INFO : DMIXM and Projections 0.524D-01 0.253D+00 :DIRP : |BROYD|= 0.881D-03 |PRATT|= 0.270D-03 ANGLE= 57.1 DEGREES :DIRB : |BROYD|= 0.266D-02 |PRATT|= 0.101D-02 ANGLE= 70.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5272558 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346117 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232172 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785432 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.418286 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.527 0.000 0.000 18.527 partial forces :FOR003: 3.ATOM 89.036 0.000 0.000 -89.036 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.527 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.036 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.527000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.036000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE222:222. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.24167 *10**21 V / m**2 V20 TOT/SRF= 0.20929 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12084 0.00000 0.00000 -0.12084 0.00000 0.00000 0.00000 -0.12084 0.00000 0.00000 -0.12084 0.00000 0.00000 0.00000 0.24167 0.00000 0.00000 0.24167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24278E+00 :EFG002: EFG = -2.15853 *10**21 V / m**2 V20 TOT/SRF= -1.86934 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07926 0.00000 0.00000 1.07926 0.00000 0.00000 0.00000 1.07926 0.00000 0.00000 1.07926 0.00000 0.00000 0.00000 -2.15853 0.00000 0.00000 -2.15853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12153 *10**21 V / m**2 V20 TOT/SRF= -0.97127 -0.02379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56076 0.00000 0.00000 0.56076 0.00000 0.00000 0.00000 0.56076 0.00000 0.00000 0.56076 0.00000 0.00000 0.00000 -1.12153 0.00000 0.00000 -1.12153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.072 0.000 0.000 104.072 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.807 0.000 0.000 -133.807 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3240353E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3240353E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1878572E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1878572E-02 :DEN : DENSITY INTEGRALS = -6085.425083 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52150 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02780 0.52150 -0.54929 v5,v5c,v5x -1.21376 -0.45907 -0.75470 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00103 0.69807 -0.69704 v5,v5c,v5x 0.00103 0.69807 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992053 -5.0991706 -3.5000606 -3.5000606 -3.4939630 :EIG00006: -3.4939630 -3.4923789 -3.4910432 -2.6569679 -2.6569679 :EIG00011: -2.6567488 -2.6567488 -2.6544637 -2.6541704 -1.2935425 :EIG00016: -1.2933582 -1.2928671 -1.2925952 -1.2923621 -1.2923621 :EIG00021: -1.2920172 -1.2920172 -1.2914510 -1.2913946 -0.3412341 :EIG00026: -0.1913905 0.0509783 0.1604405 0.2196051 0.2196051 :EIG00031: 0.2364794 0.3186391 0.3267554 0.3267554 0.3347294 :EIG00036: 0.3936207 0.4071905 0.4071905 0.4356990 0.5385767 :EIG00041: 0.6561946 0.6797120 0.6797120 0.7231668 0.7356297 :EIG00046: 0.8017236 0.8205581 0.8205581 0.9996994 1.0035394 :EIG00051: 1.0963529 1.1740295 1.1740295 1.2264992 1.2308223 :EIG00056: 1.3162232 1.3191570 1.3191570 1.5212631 1.5212631 :EIG00061: 1.5232021 1.5232021 1.5712300 1.6142088 1.6514209 :EIG00066: 1.6514209 1.6726592 1.7211360 1.7272866 1.8538575 :EIG00071: 1.9640436 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181863 0.243969 2.00000000 :BAN00031: 31 0.222239 0.268784 2.00000000 :BAN00032: 32 0.235761 0.334180 2.00000000 :BAN00033: 33 0.265435 0.334180 2.00000000 :BAN00034: 34 0.273475 0.348134 2.00000000 :BAN00035: 35 0.287829 0.376410 2.00000000 :BAN00036: 36 0.298889 0.393625 1.93041557 :BAN00037: 37 0.338677 0.422883 1.89598333 :BAN00038: 38 0.339122 0.429630 1.86952537 :BAN00039: 39 0.369404 0.524248 0.19822644 :BAN00040: 40 0.369969 0.554592 0.10584929 :BAN00041: 41 0.439845 0.662159 0.00000000 :BAN00042: 42 0.439884 0.679741 0.00000000 :BAN00043: 43 0.601487 0.820651 0.00000000 :BAN00044: 44 0.605681 0.839619 0.00000000 :BAN00045: 45 0.631567 0.911723 0.00000000 Energy to separate low and high energystates: -0.00632 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2494 0.0254 2.1570 4.3518 0.0000 1.3107 1.2566 1.2116 2.4705 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2514 6.0964 -3.4383 0.0149 -0.5067 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1795 0.4124 0.2131 6.2345 0.3250 0.0210 0.2627 :VZZ001: EFG INSIDE SPHERE 1 = 0.194095 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124977 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1337 9.9773 0.0093 0.3883 0.7455 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6249 -0.2167 0.0790 -0.2018 9.9194 -1.2921 0.0002 -2.0229 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3776 0.1356 1.0548 0.2173 0.0579 0.3054 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.183650 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878657 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1385 -4.7815 6.0406 -2.6365 0.0086 -0.2625 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1906 0.3362 0.2219 0.0987 0.2564 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.114044 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.309798389 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3428194164 = 26.1865662465 sum_i Sigma_oo(i)*n(i)/2= 81.9989284566 *n/2= 81.930766416 :EORB -0.674415828788 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397529340 Ry :2S 001: 2S -59.323842816 Ry :2PP001: 2P* -51.025880134 Ry :2P 001: 2P -50.108471578 Ry :3S 001: 3S -5.989407481 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.204 0.000 0.000 -86.204 :1S 002: 1S -804.518810292 Ry :2S 002: 2S -99.917682284 Ry :2PP002: 2P* -88.775983260 Ry :2P 002: 2P -86.433452021 Ry :3S 002: 3S -11.515611625 Ry :3PP002: 3P* -7.843143193 Ry :3P 002: 3P -7.528895418 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.667 0.000 0.000 44.667 :1S 003: 1S -91.802725389 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061053 0.000000 14883.189639 14889.250692 :RTO002: 2 27.396180 0.000000 31233.453565 31260.849745 :RTO003: 3 71.057648 0.000000 1081.934719 1152.992367 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5252861 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237751 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5272558 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346117 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232172 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785432 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012357 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004904 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001234 :DIS : CHARGE DISTANCE ( 0.0012357 for atom 1 spin 1) 0.0006165 :BIG check (qbig,qrms,qtot) 0.412D-03 0.545D-03 0.617D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42065 DISTAN 0.0002789 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003612 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 0.9270 Expected 0.2529 Next 0.1023 All 0.9536 :INFO : Bounds 0.549D-01 0.200D+00 0.977D+00 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 3.841 RED 0.927 PRED 0.253 NEXT 0.102 :INFO : DMIXM and Projections 0.549D-01 0.102D+00 :DIRP : |BROYD|= 0.163D-02 |PRATT|= 0.251D-03 ANGLE= 56.3 DEGREES :DIRB : |BROYD|= 0.279D-02 |PRATT|= 0.101D-02 ANGLE= 64.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278268 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231673 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784365 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.418313 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.868 0.000 0.000 17.868 partial forces :FOR003: 3.ATOM 89.140 0.000 0.000 -89.140 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.868 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.140 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.868000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.140000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE223:223. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42251E+00 :EFG001: EFG = 0.26054 *10**21 V / m**2 V20 TOT/SRF= 0.22564 0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13027 0.00000 0.00000 -0.13027 0.00000 0.00000 0.00000 -0.13027 0.00000 0.00000 -0.13027 0.00000 0.00000 0.00000 0.26054 0.00000 0.00000 0.26054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.17196 *10**21 V / m**2 V20 TOT/SRF= -1.88097 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08598 0.00000 0.00000 1.08598 0.00000 0.00000 0.00000 1.08598 0.00000 0.00000 1.08598 0.00000 0.00000 0.00000 -2.17196 0.00000 0.00000 -2.17196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12169 *10**21 V / m**2 V20 TOT/SRF= -0.97142 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56085 0.00000 0.00000 0.56085 0.00000 0.00000 0.00000 0.56085 0.00000 0.00000 0.56085 0.00000 0.00000 0.00000 -1.12169 0.00000 0.00000 -1.12169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.785 0.000 0.000 100.785 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.975 0.000 0.000 -133.975 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123797E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236944E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236944E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881323E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881323E-02 :DEN : DENSITY INTEGRALS = -6085.434911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52155 -0.45911 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52155 -0.54929 v5,v5c,v5x -1.21383 -0.45911 -0.75472 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69812 -0.69705 v5,v5c,v5x 0.00107 0.69812 -0.69705 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991723 -5.0991376 -3.4999992 -3.4999992 -3.4939014 :EIG00006: -3.4939014 -3.4923408 -3.4910050 -2.6569369 -2.6569369 :EIG00011: -2.6567178 -2.6567178 -2.6544219 -2.6541286 -1.2934947 :EIG00016: -1.2933103 -1.2928185 -1.2925466 -1.2922973 -1.2922973 :EIG00021: -1.2919524 -1.2919524 -1.2913808 -1.2913244 -0.3411921 :EIG00026: -0.1913506 0.0510386 0.1604983 0.2196414 0.2196414 :EIG00031: 0.2365351 0.3186754 0.3267933 0.3267933 0.3347565 :EIG00036: 0.3936811 0.4072308 0.4072308 0.4357569 0.5386513 :EIG00041: 0.6562426 0.6797501 0.6797501 0.7231946 0.7356752 :EIG00046: 0.8017350 0.8206116 0.8206116 0.9997436 1.0035920 :EIG00051: 1.0963902 1.1740642 1.1740642 1.2265342 1.2308933 :EIG00056: 1.3162489 1.3191975 1.3191975 1.5213005 1.5213005 :EIG00061: 1.5232590 1.5232590 1.5712860 1.6142497 1.6514646 :EIG00066: 1.6514646 1.6726827 1.7211881 1.7273215 1.8539135 :EIG00071: 1.9640762 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181910 0.244017 2.00000000 :BAN00031: 31 0.222273 0.268827 2.00000000 :BAN00032: 32 0.235805 0.334218 2.00000000 :BAN00033: 33 0.265484 0.334218 2.00000000 :BAN00034: 34 0.273519 0.348171 2.00000000 :BAN00035: 35 0.287872 0.376450 2.00000000 :BAN00036: 36 0.298951 0.393685 1.93041368 :BAN00037: 37 0.338725 0.422923 1.89595176 :BAN00038: 38 0.339173 0.429668 1.86947368 :BAN00039: 39 0.369446 0.524298 0.19831404 :BAN00040: 40 0.370010 0.554661 0.10584684 :BAN00041: 41 0.439890 0.662208 0.00000000 :BAN00042: 42 0.439929 0.679779 0.00000000 :BAN00043: 43 0.601528 0.820695 0.00000000 :BAN00044: 44 0.605720 0.839658 0.00000000 :BAN00045: 45 0.631615 0.911773 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88774 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48241 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2493 0.0254 2.1570 4.3518 0.0000 1.3107 1.2565 1.2116 2.4706 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0964 -3.4383 0.0149 -0.5067 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1795 0.4124 0.2132 6.2345 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.186334 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124953 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1337 9.9773 0.0093 0.3882 0.7455 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6248 -0.2167 0.0790 -0.2017 9.9194 -1.2921 0.0002 -2.0228 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3777 0.1357 1.0547 0.2174 0.0579 0.3054 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.179413 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878674 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1074 0.0146 2.1460 4.2308 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1386 -4.7814 6.0406 -2.6365 0.0086 -0.2625 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1907 0.3362 0.2219 0.0987 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.114264 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306166216 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3428194164 = 26.1865662465 sum_i Sigma_oo(i)*n(i)/2= 81.9989284566 *n/2= 81.930766416 :EORB -0.674415828788 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397212635 Ry :2S 001: 2S -59.323675181 Ry :2PP001: 2P* -51.025693083 Ry :2P 001: 2P -50.108286246 Ry :3S 001: 3S -5.989352717 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.306 0.000 0.000 -84.306 :1S 002: 1S -804.518811691 Ry :2S 002: 2S -99.917640750 Ry :2PP002: 2P* -88.775947344 Ry :2P 002: 2P -86.433415399 Ry :3S 002: 3S -11.515552136 Ry :3PP002: 3P* -7.843084129 Ry :3P 002: 3P -7.528836363 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.765 0.000 0.000 44.765 :1S 003: 1S -91.802658724 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061085 0.000000 14883.187446 14889.248531 :RTO002: 2 27.395843 0.000000 31233.450832 31260.846675 :RTO003: 3 71.056295 0.000000 1081.934268 1152.990563 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5253549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237504 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786745 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278268 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231673 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784365 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005282 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002067 :DIS : CHARGE DISTANCE ( 0.0010818 for atom 1 spin 1) 0.0006056 :BIG check (qbig,qrms,qtot) 0.361D-03 0.499D-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 5.42128 DISTAN 0.0002295 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003445 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 0.8908 Expected 0.1023 Next 0.1020 All 0.9462 :INFO : Bounds 0.580D-01 0.200D+00 0.981D+00 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 3.826 RED 0.891 PRED 0.102 NEXT 0.102 :INFO : DMIXM and Projections 0.580D-01 0.102D+00 :DIRP : |BROYD|= 0.680D-04 |PRATT|= 0.217D-03 ANGLE= 74.5 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.101D-02 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344762 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231664 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784303 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.418311 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.479 0.000 0.000 16.479 partial forces :FOR003: 3.ATOM 89.210 0.000 0.000 -89.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.479 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.210 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.479000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.210000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE224:224. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42252E+00 :EFG001: EFG = 0.26044 *10**21 V / m**2 V20 TOT/SRF= 0.22555 0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13022 0.00000 0.00000 -0.13022 0.00000 0.00000 0.00000 -0.13022 0.00000 0.00000 -0.13022 0.00000 0.00000 0.00000 0.26044 0.00000 0.00000 0.26044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.17227 *10**21 V / m**2 V20 TOT/SRF= -1.88124 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08613 0.00000 0.00000 1.08613 0.00000 0.00000 0.00000 1.08613 0.00000 0.00000 1.08613 0.00000 0.00000 0.00000 -2.17227 0.00000 0.00000 -2.17227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12171 *10**21 V / m**2 V20 TOT/SRF= -0.97143 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56086 0.00000 0.00000 0.56086 0.00000 0.00000 0.00000 0.56086 0.00000 0.00000 0.56086 0.00000 0.00000 0.00000 -1.12171 0.00000 0.00000 -1.12171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.728 0.000 0.000 100.728 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.981 0.000 0.000 -133.981 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123929E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123929E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236809E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236809E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881418E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881418E-02 :DEN : DENSITY INTEGRALS = -6085.435270 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52155 -0.45912 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52155 -0.54929 v5,v5c,v5x -1.21383 -0.45912 -0.75472 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69813 -0.69705 v5,v5c,v5x 0.00107 0.69813 -0.69705 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991722 -5.0991375 -3.4999993 -3.4999993 -3.4939015 :EIG00006: -3.4939015 -3.4923387 -3.4910029 -2.6569369 -2.6569369 :EIG00011: -2.6567178 -2.6567178 -2.6544216 -2.6541283 -1.2934900 :EIG00016: -1.2933056 -1.2928138 -1.2925419 -1.2922924 -1.2922924 :EIG00021: -1.2919474 -1.2919474 -1.2913757 -1.2913193 -0.3411896 :EIG00026: -0.1913477 0.0510407 0.1604991 0.2196432 0.2196432 :EIG00031: 0.2365352 0.3186771 0.3267952 0.3267952 0.3347581 :EIG00036: 0.3936808 0.4072327 0.4072327 0.4357566 0.5386542 :EIG00041: 0.6562451 0.6797525 0.6797525 0.7231963 0.7356765 :EIG00046: 0.8017370 0.8206134 0.8206134 0.9997455 1.0035934 :EIG00051: 1.0963919 1.1740660 1.1740660 1.2265361 1.2308960 :EIG00056: 1.3162511 1.3191998 1.3191998 1.5213022 1.5213022 :EIG00061: 1.5232611 1.5232611 1.5712883 1.6142516 1.6514665 :EIG00066: 1.6514665 1.6726845 1.7211898 1.7273235 1.8539153 :EIG00071: 1.9640778 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181912 0.244019 2.00000000 :BAN00031: 31 0.222275 0.268828 2.00000000 :BAN00032: 32 0.235807 0.334220 2.00000000 :BAN00033: 33 0.265486 0.334220 2.00000000 :BAN00034: 34 0.273520 0.348173 2.00000000 :BAN00035: 35 0.287873 0.376452 2.00000000 :BAN00036: 36 0.298953 0.393685 1.93041321 :BAN00037: 37 0.338726 0.422925 1.89595534 :BAN00038: 38 0.339174 0.429670 1.86947942 :BAN00039: 39 0.369447 0.524300 0.19830756 :BAN00040: 40 0.370012 0.554663 0.10584446 :BAN00041: 41 0.439891 0.662210 0.00000000 :BAN00042: 42 0.439930 0.679782 0.00000000 :BAN00043: 43 0.601529 0.820698 0.00000000 :BAN00044: 44 0.605722 0.839660 0.00000000 :BAN00045: 45 0.631616 0.911775 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88775 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48241 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2493 0.0254 2.1570 4.3518 0.0000 1.3107 1.2565 1.2116 2.4706 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0964 -3.4383 0.0149 -0.5067 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1795 0.4124 0.2132 6.2345 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.187018 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124946 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1337 9.9773 0.0093 0.3882 0.7455 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6248 -0.2167 0.0790 -0.2017 9.9194 -1.2921 0.0002 -2.0229 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3777 0.1357 1.0547 0.2174 0.0579 0.3054 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.179359 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878674 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1074 0.0146 2.1460 4.2308 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1386 -4.7814 6.0406 -2.6365 0.0086 -0.2625 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1907 0.3362 0.2219 0.0987 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.114268 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306013874 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3428194164 = 26.1865662465 sum_i Sigma_oo(i)*n(i)/2= 81.9989284566 *n/2= 81.930766416 :EORB -0.674415828788 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397209822 Ry :2S 001: 2S -59.323674075 Ry :2PP001: 2P* -51.025691760 Ry :2P 001: 2P -50.108284941 Ry :3S 001: 3S -5.989352127 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.276 0.000 0.000 -84.276 :1S 002: 1S -804.518808151 Ry :2S 002: 2S -99.917635947 Ry :2PP002: 2P* -88.775942705 Ry :2P 002: 2P -86.433410740 Ry :3S 002: 3S -11.515547123 Ry :3PP002: 3P* -7.843079147 Ry :3P 002: 3P -7.528831394 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.769 0.000 0.000 44.769 :1S 003: 1S -91.802658609 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061086 0.000000 14883.187439 14889.248525 :RTO002: 2 27.395792 0.000000 31233.450707 31260.846499 :RTO003: 3 71.056293 0.000000 1081.934251 1152.990545 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5253478 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237433 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786744 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344762 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231664 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010719 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005242 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002128 :DIS : CHARGE DISTANCE ( 0.0010719 for atom 1 spin 1) 0.0006030 :BIG check (qbig,qrms,qtot) 0.357D-03 0.495D-03 0.603D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42131 DISTAN 0.0002279 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003415 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 0.9919 Expected 0.1020 Next 0.0650 All 0.9913 :INFO : Bounds 0.585D-01 0.200D+00 0.154D+01 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 3.811 RED 0.992 PRED 0.102 NEXT 0.065 :INFO : DMIXM and Projections 0.585D-01 0.650D-01 :DIRP : |BROYD|= 0.499D-03 |PRATT|= 0.217D-03 ANGLE= 73.6 DEGREES :DIRB : |BROYD|= 0.149D-02 |PRATT|= 0.101D-02 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280399 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344340 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231644 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783817 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.418314 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.452 0.000 0.000 16.452 partial forces :FOR003: 3.ATOM 89.212 0.000 0.000 -89.212 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.452 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.212 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.452000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.212000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE225:225. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.25703 *10**21 V / m**2 V20 TOT/SRF= 0.22259 0.02227 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12851 0.00000 0.00000 -0.12851 0.00000 0.00000 0.00000 -0.12851 0.00000 0.00000 -0.12851 0.00000 0.00000 0.00000 0.25703 0.00000 0.00000 0.25703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.17279 *10**21 V / m**2 V20 TOT/SRF= -1.88169 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08640 0.00000 0.00000 1.08640 0.00000 0.00000 0.00000 1.08640 0.00000 0.00000 1.08640 0.00000 0.00000 0.00000 -2.17279 0.00000 0.00000 -2.17279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12188 *10**21 V / m**2 V20 TOT/SRF= -0.97158 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56094 0.00000 0.00000 0.56094 0.00000 0.00000 0.00000 0.56094 0.00000 0.00000 0.56094 0.00000 0.00000 0.00000 -1.12188 0.00000 0.00000 -1.12188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.762 0.000 0.000 100.762 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.015 0.000 0.000 -134.015 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125000E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125000E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236169E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236169E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881937E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881937E-02 :DEN : DENSITY INTEGRALS = -6085.437831 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52154 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52154 -0.54928 v5,v5c,v5x -1.21388 -0.45917 -0.75471 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69815 -0.69705 v5,v5c,v5x 0.00109 0.69815 -0.69705 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991771 -5.0991424 -3.5000009 -3.5000009 -3.4939032 :EIG00006: -3.4939032 -3.4923155 -3.4909796 -2.6569420 -2.6569420 :EIG00011: -2.6567229 -2.6567229 -2.6544265 -2.6541332 -1.2934489 :EIG00016: -1.2932645 -1.2927728 -1.2925009 -1.2922515 -1.2922515 :EIG00021: -1.2919065 -1.2919065 -1.2913350 -1.2912787 -0.3411695 :EIG00026: -0.1913235 0.0510522 0.1605029 0.2196608 0.2196608 :EIG00031: 0.2365344 0.3186938 0.3268131 0.3268131 0.3347766 :EIG00036: 0.3936774 0.4072488 0.4072488 0.4357529 0.5386711 :EIG00041: 0.6562636 0.6797734 0.6797734 0.7232106 0.7356862 :EIG00046: 0.8017569 0.8206228 0.8206228 0.9997591 1.0035994 :EIG00051: 1.0964048 1.1740802 1.1740802 1.2265505 1.2309117 :EIG00056: 1.3162702 1.3192178 1.3192178 1.5213142 1.5213142 :EIG00061: 1.5232729 1.5232729 1.5713029 1.6142657 1.6514799 :EIG00066: 1.6514799 1.6727003 1.7212010 1.7273401 1.8539244 :EIG00071: 1.9640910 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181921 0.244031 2.00000000 :BAN00031: 31 0.222292 0.268838 2.00000000 :BAN00032: 32 0.235819 0.334237 2.00000000 :BAN00033: 33 0.265498 0.334237 2.00000000 :BAN00034: 34 0.273532 0.348189 2.00000000 :BAN00035: 35 0.287883 0.376469 2.00000000 :BAN00036: 36 0.298968 0.393682 1.93041030 :BAN00037: 37 0.338734 0.422942 1.89598915 :BAN00038: 38 0.339179 0.429688 1.86953533 :BAN00039: 39 0.369462 0.524316 0.19823628 :BAN00040: 40 0.370027 0.554678 0.10582894 :BAN00041: 41 0.439900 0.662228 0.00000000 :BAN00042: 42 0.439939 0.679803 0.00000000 :BAN00043: 43 0.601542 0.820713 0.00000000 :BAN00044: 44 0.605735 0.839674 0.00000000 :BAN00045: 45 0.631624 0.911791 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88775 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2494 0.0254 2.1570 4.3518 0.0000 1.3107 1.2566 1.2116 2.4705 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0964 -3.4383 0.0149 -0.5066 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1795 0.4123 0.2132 6.2345 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.195006 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124890 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1337 9.9773 0.0093 0.3882 0.7455 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6248 -0.2166 0.0790 -0.2017 9.9194 -1.2920 0.0002 -2.0229 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3777 0.1357 1.0547 0.2174 0.0579 0.3054 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.179585 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878682 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1386 -4.7815 6.0406 -2.6365 0.0086 -0.2624 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1907 0.3362 0.2219 0.0987 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.114297 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304817588 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3428194164 = 26.1865662465 sum_i Sigma_oo(i)*n(i)/2= 81.9989284566 *n/2= 81.930766416 :EORB -0.674415828788 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397222836 Ry :2S 001: 2S -59.323678126 Ry :2PP001: 2P* -51.025696943 Ry :2P 001: 2P -50.108290016 Ry :3S 001: 3S -5.989345681 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.324 0.000 0.000 -84.324 :1S 002: 1S -804.518771891 Ry :2S 002: 2S -99.917593483 Ry :2PP002: 2P* -88.775901053 Ry :2P 002: 2P -86.433368989 Ry :3S 002: 3S -11.515504898 Ry :3PP002: 3P* -7.843037186 Ry :3P 002: 3P -7.528789549 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.796 0.000 0.000 44.796 :1S 003: 1S -91.802667444 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061093 0.000000 14883.187650 14889.248743 :RTO002: 2 27.395351 0.000000 31233.449870 31260.845221 :RTO003: 3 71.056533 0.000000 1081.934146 1152.990680 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5253267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2331019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1236875 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786819 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280399 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344340 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231644 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783817 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004906 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002678 :DIS : CHARGE DISTANCE ( 0.0010144 for atom 1 spin 1) 0.0005910 :BIG check (qbig,qrms,qtot) 0.338D-03 0.473D-03 0.591D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42159 DISTAN 0.0002176 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003130 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 0.9360 Expected 0.0650 Next 0.0670 All 0.9182 :INFO : Bounds 0.638D-01 0.200D+00 0.149D+01 0.638D-01 :DIRM : MEMORY 8/8 RESCALE 3.788 RED 0.936 PRED 0.065 NEXT 0.067 :INFO : DMIXM and Projections 0.638D-01 0.670D-01 :DIRP : |BROYD|= 0.419D-04 |PRATT|= 0.224D-03 ANGLE= 61.6 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.101D-02 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231639 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783799 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.418331 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.438 0.000 0.000 16.438 partial forces :FOR003: 3.ATOM 89.219 0.000 0.000 -89.219 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.438 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.219 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.438000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.219000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE226:226. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.25702 *10**21 V / m**2 V20 TOT/SRF= 0.22258 0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12851 0.00000 0.00000 -0.12851 0.00000 0.00000 0.00000 -0.12851 0.00000 0.00000 -0.12851 0.00000 0.00000 0.00000 0.25702 0.00000 0.00000 0.25702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.17266 *10**21 V / m**2 V20 TOT/SRF= -1.88158 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08633 0.00000 0.00000 1.08633 0.00000 0.00000 0.00000 1.08633 0.00000 0.00000 1.08633 0.00000 0.00000 0.00000 -2.17266 0.00000 0.00000 -2.17266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12188 *10**21 V / m**2 V20 TOT/SRF= -0.97158 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56094 0.00000 0.00000 0.56094 0.00000 0.00000 0.00000 0.56094 0.00000 0.00000 0.56094 0.00000 0.00000 0.00000 -1.12188 0.00000 0.00000 -1.12188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.757 0.000 0.000 100.757 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.989 0.000 0.000 -133.989 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125108E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125108E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236151E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236151E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881938E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881938E-02 :DEN : DENSITY INTEGRALS = -6085.437853 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52155 -0.45918 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02773 0.52155 -0.54928 v5,v5c,v5x -1.21388 -0.45918 -0.75470 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69815 -0.69706 v5,v5c,v5x 0.00109 0.69815 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991753 -5.0991406 -3.5000019 -3.5000019 -3.4939041 :EIG00006: -3.4939041 -3.4923155 -3.4909797 -2.6569401 -2.6569401 :EIG00011: -2.6567210 -2.6567210 -2.6544248 -2.6541315 -1.2934476 :EIG00016: -1.2932632 -1.2927715 -1.2924996 -1.2922505 -1.2922505 :EIG00021: -1.2919055 -1.2919055 -1.2913341 -1.2912778 -0.3411691 :EIG00026: -0.1913224 0.0510525 0.1605012 0.2196605 0.2196605 :EIG00031: 0.2365327 0.3186938 0.3268130 0.3268130 0.3347764 :EIG00036: 0.3936759 0.4072489 0.4072489 0.4357516 0.5386726 :EIG00041: 0.6562644 0.6797747 0.6797747 0.7232119 0.7356862 :EIG00046: 0.8017582 0.8206236 0.8206236 0.9997598 1.0036001 :EIG00051: 1.0964057 1.1740804 1.1740804 1.2265525 1.2309129 :EIG00056: 1.3162715 1.3192190 1.3192190 1.5213148 1.5213148 :EIG00061: 1.5232743 1.5232743 1.5713038 1.6142652 1.6514810 :EIG00066: 1.6514810 1.6727016 1.7212013 1.7273402 1.8539252 :EIG00071: 1.9640922 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181920 0.244031 2.00000000 :BAN00031: 31 0.222293 0.268837 2.00000000 :BAN00032: 32 0.235819 0.334237 2.00000000 :BAN00033: 33 0.265497 0.334237 2.00000000 :BAN00034: 34 0.273532 0.348188 2.00000000 :BAN00035: 35 0.287882 0.376468 2.00000000 :BAN00036: 36 0.298969 0.393680 1.93041049 :BAN00037: 37 0.338732 0.422942 1.89599313 :BAN00038: 38 0.339177 0.429688 1.86954106 :BAN00039: 39 0.369462 0.524317 0.19822858 :BAN00040: 40 0.370026 0.554679 0.10582673 :BAN00041: 41 0.439900 0.662229 0.00000000 :BAN00042: 42 0.439939 0.679804 0.00000000 :BAN00043: 43 0.601543 0.820715 0.00000000 :BAN00044: 44 0.605737 0.839675 0.00000000 :BAN00045: 45 0.631625 0.911792 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88775 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2494 0.0254 2.1570 4.3518 0.0000 1.3107 1.2566 1.2116 2.4705 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0964 -3.4383 0.0149 -0.5066 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1795 0.4123 0.2132 6.2345 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.195331 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124885 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1337 9.9773 0.0093 0.3882 0.7455 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6248 -0.2166 0.0790 -0.2017 9.9194 -1.2920 0.0002 -2.0229 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3777 0.1357 1.0547 0.2174 0.0579 0.3054 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.179686 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878678 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1385 -4.7815 6.0406 -2.6365 0.0086 -0.2624 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1907 0.3362 0.2219 0.0987 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.114289 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304781021 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3428194164 = 26.1865662465 sum_i Sigma_oo(i)*n(i)/2= 81.9989284566 *n/2= 81.930766416 :EORB -0.674415828788 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397227022 Ry :2S 001: 2S -59.323678978 Ry :2PP001: 2P* -51.025698172 Ry :2P 001: 2P -50.108291212 Ry :3S 001: 3S -5.989346224 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.324 0.000 0.000 -84.324 :1S 002: 1S -804.518772430 Ry :2S 002: 2S -99.917593667 Ry :2PP002: 2P* -88.775901318 Ry :2P 002: 2P -86.433369245 Ry :3S 002: 3S -11.515503846 Ry :3PP002: 3P* -7.843036127 Ry :3P 002: 3P -7.528788472 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.793 0.000 0.000 44.793 :1S 003: 1S -91.802665607 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061113 0.000000 14883.187652 14889.248765 :RTO002: 2 27.395325 0.000000 31233.449862 31260.845187 :RTO003: 3 71.056457 0.000000 1081.934139 1152.990596 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5253130 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2331179 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1236826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231639 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004864 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002663 :DIS : CHARGE DISTANCE ( 0.0009989 for atom 1 spin 1) 0.0005838 :BIG check (qbig,qrms,qtot) 0.333D-03 0.466D-03 0.584D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42160 DISTAN 0.0002158 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003086 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 0.9889 Expected 0.0670 Next 0.0505 All 0.9865 :INFO : Bounds 0.646D-01 0.200D+00 0.198D+01 0.646D-01 :DIRM : MEMORY 8/8 RESCALE 3.765 RED 0.989 PRED 0.067 NEXT 0.050 :INFO : DMIXM and Projections 0.646D-01 0.505D-01 :DIRP : |BROYD|= 0.238D-03 |PRATT|= 0.224D-03 ANGLE= 53.2 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.101D-02 ANGLE= 36.5 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281152 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231619 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.418335 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.433 0.000 0.000 16.433 partial forces :FOR003: 3.ATOM 89.196 0.000 0.000 -89.196 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.433 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.196 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.433000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.196000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE227:227. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42251E+00 :EFG001: EFG = 0.25770 *10**21 V / m**2 V20 TOT/SRF= 0.22318 0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12885 0.00000 0.00000 -0.12885 0.00000 0.00000 0.00000 -0.12885 0.00000 0.00000 -0.12885 0.00000 0.00000 0.00000 0.25770 0.00000 0.00000 0.25770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.17183 *10**21 V / m**2 V20 TOT/SRF= -1.88086 -0.01057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08592 0.00000 0.00000 1.08592 0.00000 0.00000 0.00000 1.08592 0.00000 0.00000 1.08592 0.00000 0.00000 0.00000 -2.17183 0.00000 0.00000 -2.17183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12181 *10**21 V / m**2 V20 TOT/SRF= -0.97151 -0.02393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56090 0.00000 0.00000 0.56090 0.00000 0.00000 0.00000 0.56090 0.00000 0.00000 0.56090 0.00000 0.00000 0.00000 -1.12181 0.00000 0.00000 -1.12181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.722 0.000 0.000 100.722 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.800 0.000 0.000 -133.800 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236128E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881843E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881843E-02 :DEN : DENSITY INTEGRALS = -6085.437628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52157 -0.45922 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52157 -0.54928 v5,v5c,v5x -1.21391 -0.45922 -0.75469 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69815 -0.69706 v5,v5c,v5x 0.00109 0.69815 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991626 -5.0991279 -3.5000059 -3.5000059 -3.4939081 :EIG00006: -3.4939081 -3.4923190 -3.4909831 -2.6569270 -2.6569270 :EIG00011: -2.6567079 -2.6567079 -2.6544135 -2.6541202 -1.2934470 :EIG00016: -1.2932627 -1.2927709 -1.2924990 -1.2922516 -1.2922516 :EIG00021: -1.2919066 -1.2919066 -1.2913359 -1.2912795 -0.3411702 :EIG00026: -0.1913201 0.0510527 0.1604902 0.2196559 0.2196559 :EIG00031: 0.2365228 0.3186918 0.3268103 0.3268103 0.3347722 :EIG00036: 0.3936687 0.4072471 0.4072471 0.4357457 0.5386794 :EIG00041: 0.6562656 0.6797805 0.6797805 0.7232179 0.7356850 :EIG00046: 0.8017631 0.8206281 0.8206281 0.9997627 1.0036037 :EIG00051: 1.0964095 1.1740796 1.1740796 1.2265638 1.2309177 :EIG00056: 1.3162763 1.3192239 1.3192239 1.5213169 1.5213169 :EIG00061: 1.5232815 1.5232815 1.5713073 1.6142587 1.6514863 :EIG00066: 1.6514863 1.6727076 1.7212019 1.7273373 1.8539298 :EIG00071: 1.9640976 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181912 0.244027 2.00000000 :BAN00031: 31 0.222292 0.268830 2.00000000 :BAN00032: 32 0.235812 0.334233 2.00000000 :BAN00033: 33 0.265490 0.334233 2.00000000 :BAN00034: 34 0.273527 0.348183 2.00000000 :BAN00035: 35 0.287875 0.376464 2.00000000 :BAN00036: 36 0.298973 0.393673 1.93041288 :BAN00037: 37 0.338724 0.422938 1.89601137 :BAN00038: 38 0.339168 0.429683 1.86956583 :BAN00039: 39 0.369457 0.524319 0.19819329 :BAN00040: 40 0.370022 0.554681 0.10581663 :BAN00041: 41 0.439899 0.662231 0.00000000 :BAN00042: 42 0.439938 0.679810 0.00000000 :BAN00043: 43 0.601548 0.820722 0.00000000 :BAN00044: 44 0.605744 0.839679 0.00000000 :BAN00045: 45 0.631630 0.911793 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88775 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2495 0.0254 2.1570 4.3518 0.0000 1.3107 1.2566 1.2116 2.4705 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0964 -3.4383 0.0149 -0.5066 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1795 0.4124 0.2132 6.2346 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.195758 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1337 9.9773 0.0093 0.3882 0.7454 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6248 -0.2166 0.0790 -0.2017 9.9194 -1.2920 0.0002 -2.0228 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3777 0.1357 1.0547 0.2174 0.0579 0.3054 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.180314 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878650 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1074 0.0146 2.1460 4.2308 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1385 -4.7815 6.0406 -2.6365 0.0086 -0.2624 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1907 0.3362 0.2219 0.0987 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.114236 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304731962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3428194164 = 26.1865662465 sum_i Sigma_oo(i)*n(i)/2= 81.9989284566 *n/2= 81.930766416 :EORB -0.674415828788 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397247841 Ry :2S 001: 2S -59.323679147 Ry :2PP001: 2P* -51.025700612 Ry :2P 001: 2P -50.108293453 Ry :3S 001: 3S -5.989348870 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.315 0.000 0.000 -84.315 :1S 002: 1S -804.518783119 Ry :2S 002: 2S -99.917603340 Ry :2PP002: 2P* -88.775911371 Ry :2P 002: 2P -86.433379253 Ry :3S 002: 3S -11.515504990 Ry :3PP002: 3P* -7.843037169 Ry :3P 002: 3P -7.528789365 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.761 0.000 0.000 44.761 :1S 003: 1S -91.802653971 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061255 0.000000 14883.187571 14889.248826 :RTO002: 2 27.395246 0.000000 31233.449969 31260.845214 :RTO003: 3 71.055924 0.000000 1081.934114 1152.990038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5252373 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2332027 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1236635 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281152 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231619 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004665 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002464 :DIS : CHARGE DISTANCE ( 0.0009046 for atom 1 spin 1) 0.0005392 :BIG check (qbig,qrms,qtot) 0.302D-03 0.428D-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 5.42159 DISTAN 0.0002040 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0002837 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 0.9323 Expected 0.0505 Next 0.0507 All 0.9204 :INFO : Bounds 0.702D-01 0.200D+00 0.197D+01 0.702D-01 :DIRM : MEMORY 8/8 RESCALE 3.737 RED 0.932 PRED 0.050 NEXT 0.051 :INFO : DMIXM and Projections 0.702D-01 0.507D-01 :DIRP : |BROYD|= 0.487D-04 |PRATT|= 0.228D-03 ANGLE= 32.2 DEGREES :DIRB : |BROYD|= 0.244D-03 |PRATT|= 0.101D-02 ANGLE= 29.9 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281258 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343960 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231627 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.418354 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.407 0.000 0.000 16.407 partial forces :FOR003: 3.ATOM 89.039 0.000 0.000 -89.039 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.407 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.039 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.407000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.039000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE228:228. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42250E+00 :EFG001: EFG = 0.25777 *10**21 V / m**2 V20 TOT/SRF= 0.22324 0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12889 0.00000 0.00000 -0.12889 0.00000 0.00000 0.00000 -0.12889 0.00000 0.00000 -0.12889 0.00000 0.00000 0.00000 0.25777 0.00000 0.00000 0.25777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.17195 *10**21 V / m**2 V20 TOT/SRF= -1.88097 -0.01057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08598 0.00000 0.00000 1.08598 0.00000 0.00000 0.00000 1.08598 0.00000 0.00000 1.08598 0.00000 0.00000 0.00000 -2.17195 0.00000 0.00000 -2.17195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12177 *10**21 V / m**2 V20 TOT/SRF= -0.97148 -0.02393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56088 0.00000 0.00000 0.56088 0.00000 0.00000 0.00000 0.56088 0.00000 0.00000 0.56088 0.00000 0.00000 0.00000 -1.12177 0.00000 0.00000 -1.12177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.692 0.000 0.000 100.692 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.777 0.000 0.000 -133.777 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125764E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125764E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236092E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236092E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881852E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881852E-02 :DEN : DENSITY INTEGRALS = -6085.437622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52157 -0.45923 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52157 -0.54928 v5,v5c,v5x -1.21392 -0.45923 -0.75469 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69706 v5,v5c,v5x 0.00109 0.69816 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991618 -5.0991270 -3.5000069 -3.5000069 -3.4939090 :EIG00006: -3.4939090 -3.4923205 -3.4909846 -2.6569263 -2.6569263 :EIG00011: -2.6567072 -2.6567072 -2.6544129 -2.6541196 -1.2934465 :EIG00016: -1.2932621 -1.2927703 -1.2924984 -1.2922510 -1.2922510 :EIG00021: -1.2919061 -1.2919061 -1.2913354 -1.2912790 -0.3411703 :EIG00026: -0.1913198 0.0510531 0.1604889 0.2196548 0.2196548 :EIG00031: 0.2365214 0.3186907 0.3268094 0.3268094 0.3347704 :EIG00036: 0.3936675 0.4072466 0.4072466 0.4357446 0.5386808 :EIG00041: 0.6562661 0.6797810 0.6797810 0.7232184 0.7356848 :EIG00046: 0.8017630 0.8206292 0.8206292 0.9997631 1.0036046 :EIG00051: 1.0964100 1.1740794 1.1740794 1.2265654 1.2309190 :EIG00056: 1.3162769 1.3192245 1.3192245 1.5213172 1.5213172 :EIG00061: 1.5232829 1.5232829 1.5713081 1.6142580 1.6514871 :EIG00066: 1.6514871 1.6727080 1.7212021 1.7273368 1.8539308 :EIG00071: 1.9640981 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181911 0.244026 2.00000000 :BAN00031: 31 0.222291 0.268829 2.00000000 :BAN00032: 32 0.235811 0.334232 2.00000000 :BAN00033: 33 0.265489 0.334232 2.00000000 :BAN00034: 34 0.273525 0.348181 2.00000000 :BAN00035: 35 0.287873 0.376463 2.00000000 :BAN00036: 36 0.298974 0.393672 1.93041310 :BAN00037: 37 0.338722 0.422938 1.89601370 :BAN00038: 38 0.339167 0.429683 1.86956863 :BAN00039: 39 0.369456 0.524319 0.19819003 :BAN00040: 40 0.370021 0.554681 0.10581454 :BAN00041: 41 0.439898 0.662231 0.00000000 :BAN00042: 42 0.439937 0.679810 0.00000000 :BAN00043: 43 0.601548 0.820723 0.00000000 :BAN00044: 44 0.605744 0.839679 0.00000000 :BAN00045: 45 0.631630 0.911793 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88775 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2495 0.0254 2.1570 4.3518 0.0000 1.3107 1.2566 1.2116 2.4705 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0964 -3.4383 0.0149 -0.5066 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1795 0.4124 0.2132 6.2346 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.195616 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124861 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1337 9.9773 0.0093 0.3882 0.7454 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6248 -0.2166 0.0790 -0.2017 9.9194 -1.2920 0.0002 -2.0228 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3777 0.1357 1.0547 0.2174 0.0579 0.3054 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.180340 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878645 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1074 0.0146 2.1460 4.2308 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1385 -4.7815 6.0406 -2.6365 0.0086 -0.2624 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1907 0.3362 0.2219 0.0987 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.114227 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304741886 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3428194164 = 26.1865662465 sum_i Sigma_oo(i)*n(i)/2= 81.9989284566 *n/2= 81.930766416 :EORB -0.674415828788 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397248489 Ry :2S 001: 2S -59.323678488 Ry :2PP001: 2P* -51.025700068 Ry :2P 001: 2P -50.108292899 Ry :3S 001: 3S -5.989349844 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.296 0.000 0.000 -84.296 :1S 002: 1S -804.518783287 Ry :2S 002: 2S -99.917603556 Ry :2PP002: 2P* -88.775911604 Ry :2P 002: 2P -86.433379484 Ry :3S 002: 3S -11.515504456 Ry :3PP002: 3P* -7.843036625 Ry :3P 002: 3P -7.528788808 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.757 0.000 0.000 44.757 :1S 003: 1S -91.802655675 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061276 0.000000 14883.187537 14889.248813 :RTO002: 2 27.395224 0.000000 31233.449964 31260.845188 :RTO003: 3 71.055894 0.000000 1081.934116 1152.990010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5252216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2332194 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1236593 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786453 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343960 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231627 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004617 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002419 :DIS : CHARGE DISTANCE ( 0.0008872 for atom 1 spin 1) 0.0005302 :BIG check (qbig,qrms,qtot) 0.296D-03 0.420D-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 5.42158 DISTAN 0.0002008 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0002785 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 0.9831 Expected 0.0507 Next 0.2355 All 0.9819 :INFO : Bounds 0.715D-01 0.200D+00 0.425D+00 0.715D-01 :DIRM : MEMORY 8/8 RESCALE 3.981 RED 0.983 PRED 0.051 NEXT 0.235 :INFO : DMIXM and Projections 0.715D-01 0.235D+00 :DIRP : |BROYD|= 0.262D-02 |PRATT|= 0.244D-03 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.123D-01 |PRATT|= 0.101D-02 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5288263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232116 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.418358 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.396 0.000 0.000 16.396 partial forces :FOR003: 3.ATOM 89.020 0.000 0.000 -89.020 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.396 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.020 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.396000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.020000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE229:229. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42238E+00 :EFG001: EFG = 0.25777 *10**21 V / m**2 V20 TOT/SRF= 0.22324 0.02233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12889 0.00000 0.00000 -0.12889 0.00000 0.00000 0.00000 -0.12889 0.00000 0.00000 -0.12889 0.00000 0.00000 0.00000 0.25777 0.00000 0.00000 0.25777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24295E+00 :EFG002: EFG = -2.18357 *10**21 V / m**2 V20 TOT/SRF= -1.89102 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09178 0.00000 0.00000 1.09178 0.00000 0.00000 0.00000 1.09178 0.00000 0.00000 1.09178 0.00000 0.00000 0.00000 -2.18357 0.00000 0.00000 -2.18357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.11974 *10**21 V / m**2 V20 TOT/SRF= -0.96972 -0.02388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55987 0.00000 0.00000 0.55987 0.00000 0.00000 0.00000 0.55987 0.00000 0.00000 0.55987 0.00000 0.00000 0.00000 -1.11974 0.00000 0.00000 -1.11974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.312 0.000 0.000 98.312 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.812 0.000 0.000 -132.812 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131464E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131464E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232484E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232484E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883256E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883256E-02 :DEN : DENSITY INTEGRALS = -6085.441962 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52176 -0.45953 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02751 0.52176 -0.54927 v5,v5c,v5x -1.21414 -0.45953 -0.75461 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69826 -0.69712 v5,v5c,v5x 0.00114 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991201 -5.0990853 -3.5000483 -3.5000483 -3.4939501 :EIG00006: -3.4939501 -3.4923656 -3.4910296 -2.6568893 -2.6568893 :EIG00011: -2.6566702 -2.6566702 -2.6543808 -2.6540875 -1.2933761 :EIG00016: -1.2931917 -1.2926970 -1.2924251 -1.2921738 -1.2921738 :EIG00021: -1.2918288 -1.2918288 -1.2912578 -1.2912014 -0.3411539 :EIG00026: -0.1912846 0.0510979 0.1604368 0.2196152 0.2196152 :EIG00031: 0.2364578 0.3186566 0.3267861 0.3267861 0.3347037 :EIG00036: 0.3936092 0.4072392 0.4072392 0.4356957 0.5387790 :EIG00041: 0.6563092 0.6798229 0.6798229 0.7232534 0.7356872 :EIG00046: 0.8017665 0.8206952 0.8206952 0.9997995 1.0036581 :EIG00051: 1.0964451 1.1740856 1.1740856 1.2266527 1.2310057 :EIG00056: 1.3163156 1.3192742 1.3192742 1.5213476 1.5213476 :EIG00061: 1.5233696 1.5233696 1.5713657 1.6142385 1.6515421 :EIG00066: 1.6515421 1.6727367 1.7212305 1.7273271 1.8539960 :EIG00071: 1.9641330 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181877 0.244001 2.00000000 :BAN00031: 31 0.222279 0.268777 2.00000000 :BAN00032: 32 0.235782 0.334196 2.00000000 :BAN00033: 33 0.265458 0.334196 2.00000000 :BAN00034: 34 0.273486 0.348122 2.00000000 :BAN00035: 35 0.287815 0.376435 2.00000000 :BAN00036: 36 0.299026 0.393613 1.93042040 :BAN00037: 37 0.338654 0.422924 1.89615057 :BAN00038: 38 0.339101 0.429664 1.86974564 :BAN00039: 39 0.369409 0.524342 0.19798729 :BAN00040: 40 0.369974 0.554737 0.10569609 :BAN00041: 41 0.439882 0.662275 0.00000000 :BAN00042: 42 0.439921 0.679852 0.00000000 :BAN00043: 43 0.601588 0.820785 0.00000000 :BAN00044: 44 0.605796 0.839722 0.00000000 :BAN00045: 45 0.631676 0.911826 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88771 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48239 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234699 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5089 6.2502 0.0254 2.1570 4.3519 0.0000 1.3109 1.2569 1.2116 2.4708 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2513 6.0965 -3.4383 0.0149 -0.5066 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1795 0.4123 0.2131 6.2353 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.195771 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9773 0.0093 0.3882 0.7453 0.0000 1.9973 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6247 -0.2166 0.0790 -0.2017 9.9194 -1.2920 0.0002 -2.0220 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3777 0.1356 1.0545 0.2174 0.0579 0.3054 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.180302 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878430 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1385 -4.7814 6.0406 -2.6364 0.0086 -0.2624 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2383 0.1907 0.3361 0.2219 0.0987 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.113894 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303667880 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3428194164 = 26.1865662465 sum_i Sigma_oo(i)*n(i)/2= 81.9989284566 *n/2= 81.930766416 :EORB -0.674415828788 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397187505 Ry :2S 001: 2S -59.323602245 Ry :2PP001: 2P* -51.025623212 Ry :2P 001: 2P -50.108216128 Ry :3S 001: 3S -5.989385115 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.853 0.000 0.000 -82.853 :1S 002: 1S -804.518746410 Ry :2S 002: 2S -99.917559226 Ry :2PP002: 2P* -88.775869191 Ry :2P 002: 2P -86.433336841 Ry :3S 002: 3S -11.515429031 Ry :3PP002: 3P* -7.842961105 Ry :3P 002: 3P -7.528712852 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.604 0.000 0.000 44.604 :1S 003: 1S -91.802732604 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062259 0.000000 14883.185350 14889.247609 :RTO002: 2 27.393711 0.000000 31233.448495 31260.842206 :RTO003: 3 71.054394 0.000000 1081.934078 1152.988472 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244554 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340687 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234081 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784302 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5288263 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232116 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001274 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001976 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001261 :DIS : CHARGE DISTANCE ( 0.0001976 for atom 2 spin 1) 0.0001504 :BIG check (qbig,qrms,qtot) 0.659D-04 0.109D-03 0.150D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42148 DISTAN 0.0000749 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0000547 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 0.2981 Expected 0.2355 Next 0.9910 All 0.2096 :INFO : Bounds 0.143D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.819 RED 0.298 PRED 0.235 NEXT 0.991 :INFO : DMIXM and Projections 0.101D+00 0.991D+00 :DIRP : |BROYD|= 0.221D-03 |PRATT|= 0.123D-03 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.431D-03 |PRATT|= 0.298D-03 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5287395 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340246 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.418555 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.459 0.000 0.000 15.459 partial forces :FOR003: 3.ATOM 88.208 0.000 0.000 -88.208 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.459 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.208 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.459000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.208000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE230:230. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42238E+00 :EFG001: EFG = 0.25398 *10**21 V / m**2 V20 TOT/SRF= 0.21995 0.02235 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12699 0.00000 0.00000 -0.12699 0.00000 0.00000 0.00000 -0.12699 0.00000 0.00000 -0.12699 0.00000 0.00000 0.00000 0.25398 0.00000 0.00000 0.25398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24295E+00 :EFG002: EFG = -2.18403 *10**21 V / m**2 V20 TOT/SRF= -1.89142 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09201 0.00000 0.00000 1.09201 0.00000 0.00000 0.00000 1.09201 0.00000 0.00000 1.09201 0.00000 0.00000 0.00000 -2.18403 0.00000 0.00000 -2.18403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43297E+00 :EFG003: EFG = -1.11949 *10**21 V / m**2 V20 TOT/SRF= -0.96951 -0.02388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55975 0.00000 0.00000 0.55975 0.00000 0.00000 0.00000 0.55975 0.00000 0.00000 0.55975 0.00000 0.00000 0.00000 -1.11949 0.00000 0.00000 -1.11949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.243 0.000 0.000 98.243 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.887 0.000 0.000 -132.887 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131208E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131208E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232853E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232853E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883184E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883184E-02 :DEN : DENSITY INTEGRALS = -6085.442542 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52175 -0.45952 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02752 0.52175 -0.54927 v5,v5c,v5x -1.21414 -0.45952 -0.75461 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69825 -0.69712 v5,v5c,v5x 0.00114 0.69825 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991191 -5.0990844 -3.5000536 -3.5000536 -3.4939555 :EIG00006: -3.4939555 -3.4923636 -3.4910277 -2.6568881 -2.6568881 :EIG00011: -2.6566690 -2.6566690 -2.6543796 -2.6540864 -1.2933718 :EIG00016: -1.2931873 -1.2926925 -1.2924206 -1.2921690 -1.2921690 :EIG00021: -1.2918241 -1.2918241 -1.2912529 -1.2911965 -0.3411573 :EIG00026: -0.1912881 0.0510948 0.1604332 0.2196124 0.2196124 :EIG00031: 0.2364525 0.3186543 0.3267833 0.3267833 0.3347013 :EIG00036: 0.3936032 0.4072361 0.4072361 0.4356895 0.5387757 :EIG00041: 0.6563068 0.6798195 0.6798195 0.7232492 0.7356831 :EIG00046: 0.8017609 0.8206908 0.8206908 0.9997960 1.0036545 :EIG00051: 1.0964400 1.1740819 1.1740819 1.2266476 1.2310029 :EIG00056: 1.3163114 1.3192703 1.3192703 1.5213437 1.5213437 :EIG00061: 1.5233652 1.5233652 1.5713625 1.6142364 1.6515380 :EIG00066: 1.6515380 1.6727313 1.7212258 1.7273245 1.8539924 :EIG00071: 1.9641270 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181874 0.243998 2.00000000 :BAN00031: 31 0.222275 0.268774 2.00000000 :BAN00032: 32 0.235779 0.334194 2.00000000 :BAN00033: 33 0.265455 0.334194 2.00000000 :BAN00034: 34 0.273483 0.348120 2.00000000 :BAN00035: 35 0.287812 0.376433 2.00000000 :BAN00036: 36 0.299023 0.393607 1.93018982 :BAN00037: 37 0.338651 0.422921 1.89638494 :BAN00038: 38 0.339097 0.429661 1.86975479 :BAN00039: 39 0.369407 0.524338 0.19797629 :BAN00040: 40 0.369972 0.554733 0.10569416 :BAN00041: 41 0.439878 0.662273 0.00000000 :BAN00042: 42 0.439918 0.679849 0.00000000 :BAN00043: 43 0.601585 0.820781 0.00000000 :BAN00044: 44 0.605793 0.839718 0.00000000 :BAN00045: 45 0.631670 0.911822 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88771 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48241 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5090 6.2491 0.0254 2.1570 4.3520 0.0000 1.3166 1.2517 1.2150 2.4659 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1597 -0.2517 6.0938 -3.4397 0.0151 -0.5023 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2843 0.1774 0.4152 0.2126 6.2340 0.3249 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.066377 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6367 -0.2161 0.0754 -0.2023 9.9193 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1377 1.0580 0.2170 0.0580 0.3047 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.203329 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878624 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1074 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7875 6.0417 -2.6360 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1895 0.3351 0.2222 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119079 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305357525 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3477158483 = 26.1865687294 sum_i Sigma_oo(i)*n(i)/2= 81.9988309901 *n/2= 82.0210924409 :EORB -0.686973748436 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397168144 Ry :2S 001: 2S -59.323594396 Ry :2PP001: 2P* -51.025613900 Ry :2P 001: 2P -50.108206950 Ry :3S 001: 3S -5.989387957 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.787 0.000 0.000 -82.787 :1S 002: 1S -804.518728822 Ry :2S 002: 2S -99.917546224 Ry :2PP002: 2P* -88.775855425 Ry :2P 002: 2P -86.433323170 Ry :3S 002: 3S -11.515423638 Ry :3PP002: 3P* -7.842955777 Ry :3P 002: 3P -7.528707636 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.607 0.000 0.000 44.607 :1S 003: 1S -91.802726621 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060730 0.000000 14883.185165 14889.245895 :RTO002: 2 27.394801 0.000000 31233.448544 31260.843344 :RTO003: 3 71.054922 0.000000 1081.934110 1152.989032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5260707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234337 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5287395 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340246 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015416 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001883 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002616 :DIS : CHARGE DISTANCE ( 0.0015416 for atom 1 spin 1) 0.0006638 :BIG check (qbig,qrms,qtot) 0.514D-03 0.643D-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 5.42141 DISTAN 0.0002964 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005575 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 7.7352 Expected 0.9910 Next 0.1057 All 9.4047 :INFO : Bounds 0.505D-01 0.200D+00 0.946D+00 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.901 RED 7.735 PRED 0.991 NEXT 0.106 :INFO : DMIXM and Projections 0.505D-01 0.106D+00 :DIRP : |BROYD|= 0.967D-04 |PRATT|= 0.249D-03 ANGLE= 79.5 DEGREES :DIRB : |BROYD|= 0.214D-03 |PRATT|= 0.141D-02 ANGLE= 85.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5287762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783640 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.456 0.000 0.000 15.456 partial forces :FOR003: 3.ATOM 88.280 0.000 0.000 -88.280 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.456 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.280 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.456000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.280000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE231:231. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42238E+00 :EFG001: EFG = 0.25569 *10**21 V / m**2 V20 TOT/SRF= 0.22144 0.02234 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12785 0.00000 0.00000 -0.12785 0.00000 0.00000 0.00000 -0.12785 0.00000 0.00000 -0.12785 0.00000 0.00000 0.00000 0.25569 0.00000 0.00000 0.25569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24295E+00 :EFG002: EFG = -2.18371 *10**21 V / m**2 V20 TOT/SRF= -1.89115 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09185 0.00000 0.00000 1.09185 0.00000 0.00000 0.00000 1.09185 0.00000 0.00000 1.09185 0.00000 0.00000 0.00000 -2.18371 0.00000 0.00000 -2.18371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43298E+00 :EFG003: EFG = -1.11960 *10**21 V / m**2 V20 TOT/SRF= -0.96961 -0.02388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55980 0.00000 0.00000 0.55980 0.00000 0.00000 0.00000 0.55980 0.00000 0.00000 0.55980 0.00000 0.00000 0.00000 -1.11960 0.00000 0.00000 -1.11960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.308 0.000 0.000 98.308 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.839 0.000 0.000 -132.839 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131316E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131316E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232675E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232675E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883180E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883180E-02 :DEN : DENSITY INTEGRALS = -6085.442103 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52176 -0.45953 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02751 0.52176 -0.54927 v5,v5c,v5x -1.21414 -0.45953 -0.75461 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69826 -0.69712 v5,v5c,v5x 0.00114 0.69826 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991197 -5.0990850 -3.5000519 -3.5000519 -3.4939538 :EIG00006: -3.4939538 -3.4923658 -3.4910298 -2.6568889 -2.6568889 :EIG00011: -2.6566698 -2.6566698 -2.6543805 -2.6540873 -1.2933749 :EIG00016: -1.2931905 -1.2926957 -1.2924238 -1.2921725 -1.2921725 :EIG00021: -1.2918276 -1.2918276 -1.2912565 -1.2912001 -0.3411564 :EIG00026: -0.1912871 0.0510956 0.1604338 0.2196128 0.2196128 :EIG00031: 0.2364541 0.3186545 0.3267838 0.3267838 0.3347014 :EIG00036: 0.3936051 0.4072367 0.4072367 0.4356917 0.5387766 :EIG00041: 0.6563072 0.6798206 0.6798206 0.7232509 0.7356844 :EIG00046: 0.8017632 0.8206926 0.8206926 0.9997972 1.0036558 :EIG00051: 1.0964421 1.1740830 1.1740830 1.2266499 1.2310036 :EIG00056: 1.3163130 1.3192717 1.3192717 1.5213451 1.5213451 :EIG00061: 1.5233670 1.5233670 1.5713634 1.6142365 1.6515395 :EIG00066: 1.6515395 1.6727336 1.7212275 1.7273249 1.8539937 :EIG00071: 1.9641295 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181874 0.243999 2.00000000 :BAN00031: 31 0.222276 0.268774 2.00000000 :BAN00032: 32 0.235779 0.334194 2.00000000 :BAN00033: 33 0.265456 0.334194 2.00000000 :BAN00034: 34 0.273484 0.348120 2.00000000 :BAN00035: 35 0.287813 0.376433 2.00000000 :BAN00036: 36 0.299024 0.393609 1.93042008 :BAN00037: 37 0.338651 0.422922 1.89615348 :BAN00038: 38 0.339098 0.429661 1.86975085 :BAN00039: 39 0.369407 0.524339 0.19798081 :BAN00040: 40 0.369972 0.554734 0.10569478 :BAN00041: 41 0.439879 0.662273 0.00000000 :BAN00042: 42 0.439919 0.679850 0.00000000 :BAN00043: 43 0.601586 0.820782 0.00000000 :BAN00044: 44 0.605794 0.839719 0.00000000 :BAN00045: 45 0.631673 0.911823 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88771 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48241 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233678 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5090 6.2491 0.0254 2.1570 4.3520 0.0000 1.3166 1.2517 1.2150 2.4659 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1597 -0.2517 6.0938 -3.4397 0.0151 -0.5023 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2843 0.1774 0.4152 0.2126 6.2340 0.3249 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.065185 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6367 -0.2161 0.0754 -0.2023 9.9193 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1377 1.0580 0.2170 0.0580 0.3047 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.203441 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878621 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1074 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7875 6.0417 -2.6360 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1895 0.3351 0.2222 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119071 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305410456 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3477158483 = 26.1865687294 sum_i Sigma_oo(i)*n(i)/2= 81.9988309901 *n/2= 82.0210924409 :EORB -0.686973748436 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397181367 Ry :2S 001: 2S -59.323599935 Ry :2PP001: 2P* -51.025620405 Ry :2P 001: 2P -50.108213367 Ry :3S 001: 3S -5.989387539 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.837 0.000 0.000 -82.837 :1S 002: 1S -804.518738016 Ry :2S 002: 2S -99.917553758 Ry :2PP002: 2P* -88.775863265 Ry :2P 002: 2P -86.433330972 Ry :3S 002: 3S -11.515427409 Ry :3PP002: 3P* -7.842959505 Ry :3P 002: 3P -7.528711304 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.603 0.000 0.000 44.603 :1S 003: 1S -91.802730905 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060732 0.000000 14883.185268 14889.246000 :RTO002: 2 27.394847 0.000000 31233.448560 31260.843407 :RTO003: 3 71.054957 0.000000 1081.934102 1152.989059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5260605 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234351 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786207 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5287762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232248 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783640 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015444 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002673 :DIS : CHARGE DISTANCE ( 0.0015444 for atom 1 spin 1) 0.0006706 :BIG check (qbig,qrms,qtot) 0.515D-03 0.645D-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 5.42143 DISTAN 0.0002954 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005570 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 0.9978 Expected 0.1057 Next 0.0377 All 0.9990 :INFO : Bounds 0.505D-01 0.200D+00 0.266D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.972 RED 0.998 PRED 0.106 NEXT 0.038 :INFO : DMIXM and Projections 0.505D-01 0.377D-01 :DIRP : |BROYD|= 0.915D-03 |PRATT|= 0.253D-03 ANGLE= 101.3 DEGREES :DIRB : |BROYD|= 0.205D-02 |PRATT|= 0.141D-02 ANGLE= 98.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340373 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233307 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432781 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.471 0.000 0.000 15.471 partial forces :FOR003: 3.ATOM 88.236 0.000 0.000 -88.236 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.471 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.236 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.471000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.236000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE232:232. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42238E+00 :EFG001: EFG = 0.23996 *10**21 V / m**2 V20 TOT/SRF= 0.20781 0.02241 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11998 0.00000 0.00000 -0.11998 0.00000 0.00000 0.00000 -0.11998 0.00000 0.00000 -0.11998 0.00000 0.00000 0.00000 0.23996 0.00000 0.00000 0.23996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.18600 *10**21 V / m**2 V20 TOT/SRF= -1.89314 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09300 0.00000 0.00000 1.09300 0.00000 0.00000 0.00000 1.09300 0.00000 0.00000 1.09300 0.00000 0.00000 0.00000 -2.18600 0.00000 0.00000 -2.18600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.11856 *10**21 V / m**2 V20 TOT/SRF= -0.96870 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55928 0.00000 0.00000 0.55928 0.00000 0.00000 0.00000 0.55928 0.00000 0.00000 0.55928 0.00000 0.00000 0.00000 -1.11856 0.00000 0.00000 -1.11856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.660 0.000 0.000 97.660 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.241 0.000 0.000 -133.241 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130341E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130341E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234605E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234605E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883149E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883149E-02 :DEN : DENSITY INTEGRALS = -6085.445927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52172 -0.45949 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52172 -0.54926 v5,v5c,v5x -1.21411 -0.45949 -0.75462 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69824 -0.69712 v5,v5c,v5x 0.00112 0.69824 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991079 -5.0990731 -3.5000710 -3.5000710 -3.4939729 :EIG00006: -3.4939729 -3.4923479 -3.4910120 -2.6568755 -2.6568755 :EIG00011: -2.6566565 -2.6566565 -2.6543661 -2.6540728 -1.2933478 :EIG00016: -1.2931633 -1.2926678 -1.2923959 -1.2921428 -1.2921428 :EIG00021: -1.2917978 -1.2917978 -1.2912260 -1.2911695 -0.3411656 :EIG00026: -0.1912964 0.0510864 0.1604231 0.2196071 0.2196071 :EIG00031: 0.2364338 0.3186510 0.3267777 0.3267777 0.3346982 :EIG00036: 0.3935831 0.4072289 0.4072289 0.4356668 0.5387687 :EIG00041: 0.6563027 0.6798112 0.6798112 0.7232355 0.7356707 :EIG00046: 0.8017432 0.8206760 0.8206760 0.9997864 1.0036435 :EIG00051: 1.0964222 1.1740711 1.1740711 1.2266301 1.2309972 :EIG00056: 1.3162987 1.3192587 1.3192587 1.5213317 1.5213317 :EIG00061: 1.5233504 1.5233504 1.5713546 1.6142334 1.6515255 :EIG00066: 1.6515255 1.6727131 1.7212107 1.7273197 1.8539817 :EIG00071: 1.9641060 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181866 0.243990 2.00000000 :BAN00031: 31 0.222266 0.268766 2.00000000 :BAN00032: 32 0.235775 0.334189 2.00000000 :BAN00033: 33 0.265450 0.334189 2.00000000 :BAN00034: 34 0.273475 0.348118 2.00000000 :BAN00035: 35 0.287805 0.376431 2.00000000 :BAN00036: 36 0.299015 0.393587 1.93041687 :BAN00037: 37 0.338645 0.422914 1.89617445 :BAN00038: 38 0.339088 0.429654 1.86979649 :BAN00039: 39 0.369405 0.524329 0.19792659 :BAN00040: 40 0.369970 0.554725 0.10568560 :BAN00041: 41 0.439869 0.662269 0.00000000 :BAN00042: 42 0.439908 0.679840 0.00000000 :BAN00043: 43 0.601575 0.820768 0.00000000 :BAN00044: 44 0.605783 0.839706 0.00000000 :BAN00045: 45 0.631652 0.911812 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5090 6.2491 0.0254 2.1570 4.3520 0.0000 1.3166 1.2518 1.2150 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1597 -0.2517 6.0938 -3.4397 0.0151 -0.5023 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2843 0.1773 0.4152 0.2126 6.2340 0.3249 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.076629 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6367 -0.2161 0.0754 -0.2023 9.9193 -1.2919 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1377 1.0580 0.2170 0.0580 0.3047 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.202607 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878639 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1074 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7875 6.0417 -2.6360 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1895 0.3351 0.2222 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119132 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304967798 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3477158483 = 26.1865687294 sum_i Sigma_oo(i)*n(i)/2= 81.9988309901 *n/2= 82.0210924409 :EORB -0.686973748436 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397064939 Ry :2S 001: 2S -59.323551062 Ry :2PP001: 2P* -51.025562990 Ry :2P 001: 2P -50.108156726 Ry :3S 001: 3S -5.989394124 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.352 0.000 0.000 -82.352 :1S 002: 1S -804.518659901 Ry :2S 002: 2S -99.917490096 Ry :2PP002: 2P* -88.775796978 Ry :2P 002: 2P -86.433265008 Ry :3S 002: 3S -11.515395031 Ry :3PP002: 3P* -7.842927458 Ry :3P 002: 3P -7.528679757 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.638 0.000 0.000 44.638 :1S 003: 1S -91.802679391 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060750 0.000000 14883.184311 14889.245061 :RTO002: 2 27.394392 0.000000 31233.448540 31260.842932 :RTO003: 3 71.054368 0.000000 1081.934167 1152.988534 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5261278 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234162 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340373 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233307 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015210 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000892 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002090 :DIS : CHARGE DISTANCE ( 0.0015210 for atom 1 spin 1) 0.0006064 :BIG check (qbig,qrms,qtot) 0.507D-03 0.628D-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 5.42125 DISTAN 0.0003107 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005653 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 1.0334 Expected 0.0377 Next 0.0332 All 1.0161 :INFO : Bounds 0.497D-01 0.200D+00 0.301D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.007 RED 1.033 PRED 0.038 NEXT 0.033 :INFO : DMIXM and Projections 0.497D-01 0.332D-01 :DIRP : |BROYD|= 0.599D-04 |PRATT|= 0.264D-03 ANGLE= 107.8 DEGREES :DIRB : |BROYD|= 0.200D-03 |PRATT|= 0.141D-02 ANGLE= 121.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284111 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233327 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784201 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432768 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.308 0.000 0.000 15.308 partial forces :FOR003: 3.ATOM 88.603 0.000 0.000 -88.603 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.308 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.603 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.308000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.603000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE233:233. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42237E+00 :EFG001: EFG = 0.24037 *10**21 V / m**2 V20 TOT/SRF= 0.20817 0.02240 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12018 0.00000 0.00000 -0.12018 0.00000 0.00000 0.00000 -0.12018 0.00000 0.00000 -0.12018 0.00000 0.00000 0.00000 0.24037 0.00000 0.00000 0.24037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.18535 *10**21 V / m**2 V20 TOT/SRF= -1.89256 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09267 0.00000 0.00000 1.09267 0.00000 0.00000 0.00000 1.09267 0.00000 0.00000 1.09267 0.00000 0.00000 0.00000 -2.18535 0.00000 0.00000 -2.18535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.11857 *10**21 V / m**2 V20 TOT/SRF= -0.96871 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55928 0.00000 0.00000 0.55928 0.00000 0.00000 0.00000 0.55928 0.00000 0.00000 0.55928 0.00000 0.00000 0.00000 -1.11857 0.00000 0.00000 -1.11857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.631 0.000 0.000 97.631 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.224 0.000 0.000 -133.224 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234907E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234907E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883093E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883093E-02 :DEN : DENSITY INTEGRALS = -6085.445709 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52172 -0.45950 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52172 -0.54926 v5,v5c,v5x -1.21411 -0.45950 -0.75462 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69824 -0.69712 v5,v5c,v5x 0.00112 0.69824 -0.69712 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991038 -5.0990690 -3.5000721 -3.5000721 -3.4939740 :EIG00006: -3.4939740 -3.4923484 -3.4910124 -2.6568711 -2.6568711 :EIG00011: -2.6566520 -2.6566520 -2.6543619 -2.6540686 -1.2933503 :EIG00016: -1.2931658 -1.2926704 -1.2923984 -1.2921459 -1.2921459 :EIG00021: -1.2918010 -1.2918010 -1.2912293 -1.2911729 -0.3411667 :EIG00026: -0.1912968 0.0510849 0.1604204 0.2196061 0.2196061 :EIG00031: 0.2364312 0.3186507 0.3267768 0.3267768 0.3346981 :EIG00036: 0.3935816 0.4072280 0.4072280 0.4356649 0.5387684 :EIG00041: 0.6563017 0.6798115 0.6798115 0.7232359 0.7356697 :EIG00046: 0.8017443 0.8206751 0.8206751 0.9997860 1.0036429 :EIG00051: 1.0964216 1.1740703 1.1740703 1.2266309 1.2309965 :EIG00056: 1.3162989 1.3192585 1.3192585 1.5213311 1.5213311 :EIG00061: 1.5233498 1.5233498 1.5713541 1.6142316 1.6515251 :EIG00066: 1.6515251 1.6727137 1.7212094 1.7273190 1.8539811 :EIG00071: 1.9641061 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181864 0.243989 2.00000000 :BAN00031: 31 0.222266 0.268765 2.00000000 :BAN00032: 32 0.235773 0.334188 2.00000000 :BAN00033: 33 0.265448 0.334188 2.00000000 :BAN00034: 34 0.273474 0.348117 2.00000000 :BAN00035: 35 0.287803 0.376429 2.00000000 :BAN00036: 36 0.299015 0.393586 1.93041728 :BAN00037: 37 0.338643 0.422913 1.89617701 :BAN00038: 38 0.339086 0.429653 1.86980048 :BAN00039: 39 0.369404 0.524329 0.19792034 :BAN00040: 40 0.369969 0.554724 0.10568489 :BAN00041: 41 0.439868 0.662268 0.00000000 :BAN00042: 42 0.439908 0.679841 0.00000000 :BAN00043: 43 0.601574 0.820768 0.00000000 :BAN00044: 44 0.605783 0.839705 0.00000000 :BAN00045: 45 0.631651 0.911811 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233653 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5090 6.2491 0.0254 2.1570 4.3520 0.0000 1.3166 1.2518 1.2150 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1598 -0.2517 6.0938 -3.4397 0.0151 -0.5023 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2843 0.1773 0.4152 0.2126 6.2340 0.3249 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.076819 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6367 -0.2161 0.0754 -0.2023 9.9193 -1.2919 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1377 1.0580 0.2170 0.0580 0.3047 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.202764 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878636 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1074 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7875 6.0417 -2.6360 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1895 0.3351 0.2222 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119126 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305000538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3477158483 = 26.1865687294 sum_i Sigma_oo(i)*n(i)/2= 81.9988309901 *n/2= 82.0210924409 :EORB -0.686973748436 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397067898 Ry :2S 001: 2S -59.323551944 Ry :2PP001: 2P* -51.025564114 Ry :2P 001: 2P -50.108157828 Ry :3S 001: 3S -5.989394848 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.339 0.000 0.000 -82.339 :1S 002: 1S -804.518667953 Ry :2S 002: 2S -99.917496892 Ry :2PP002: 2P* -88.775804014 Ry :2P 002: 2P -86.433272013 Ry :3S 002: 3S -11.515398333 Ry :3PP002: 3P* -7.842930705 Ry :3P 002: 3P -7.528682938 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.634 0.000 0.000 44.634 :1S 003: 1S -91.802669388 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060771 0.000000 14883.184319 14889.245090 :RTO002: 2 27.394394 0.000000 31233.448673 31260.843066 :RTO003: 3 71.054180 0.000000 1081.934156 1152.988337 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5261201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330236 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234153 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786358 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284111 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233327 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784201 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000828 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002042 :DIS : CHARGE DISTANCE ( 0.0015261 for atom 1 spin 1) 0.0006044 :BIG check (qbig,qrms,qtot) 0.509D-03 0.630D-03 0.604D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42126 DISTAN 0.0003116 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005673 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 1.0033 Expected 0.0332 Next 0.0331 All 1.0036 :INFO : Bounds 0.495D-01 0.200D+00 0.303D+01 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 4.044 RED 1.003 PRED 0.033 NEXT 0.033 :INFO : DMIXM and Projections 0.495D-01 0.331D-01 :DIRP : |BROYD|= 0.620D-04 |PRATT|= 0.266D-03 ANGLE= 100.1 DEGREES :DIRB : |BROYD|= 0.159D-03 |PRATT|= 0.141D-02 ANGLE= 128.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340432 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233322 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432770 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.292 0.000 0.000 15.292 partial forces :FOR003: 3.ATOM 88.590 0.000 0.000 -88.590 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.292 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.590 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.292000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.590000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE234:234. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42237E+00 :EFG001: EFG = 0.24083 *10**21 V / m**2 V20 TOT/SRF= 0.20856 0.02239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12041 0.00000 0.00000 -0.12041 0.00000 0.00000 0.00000 -0.12041 0.00000 0.00000 -0.12041 0.00000 0.00000 0.00000 0.24083 0.00000 0.00000 0.24083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24294E+00 :EFG002: EFG = -2.18491 *10**21 V / m**2 V20 TOT/SRF= -1.89218 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09245 0.00000 0.00000 1.09245 0.00000 0.00000 0.00000 1.09245 0.00000 0.00000 1.09245 0.00000 0.00000 0.00000 -2.18491 0.00000 0.00000 -2.18491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.11860 *10**21 V / m**2 V20 TOT/SRF= -0.96874 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55930 0.00000 0.00000 0.55930 0.00000 0.00000 0.00000 0.55930 0.00000 0.00000 0.55930 0.00000 0.00000 0.00000 -1.11860 0.00000 0.00000 -1.11860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.622 0.000 0.000 97.622 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.216 0.000 0.000 -133.216 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130349E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130349E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235066E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883092E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883092E-02 :DEN : DENSITY INTEGRALS = -6085.445693 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52172 -0.45950 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52172 -0.54926 v5,v5c,v5x -1.21412 -0.45950 -0.75462 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69824 -0.69711 v5,v5c,v5x 0.00112 0.69824 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991021 -5.0990674 -3.5000714 -3.5000714 -3.4939733 :EIG00006: -3.4939733 -3.4923468 -3.4910108 -2.6568692 -2.6568692 :EIG00011: -2.6566502 -2.6566502 -2.6543602 -2.6540669 -1.2933502 :EIG00016: -1.2931658 -1.2926703 -1.2923984 -1.2921462 -1.2921462 :EIG00021: -1.2918013 -1.2918013 -1.2912298 -1.2911733 -0.3411660 :EIG00026: -0.1912955 0.0510848 0.1604200 0.2196072 0.2196072 :EIG00031: 0.2364309 0.3186521 0.3267779 0.3267779 0.3346999 :EIG00036: 0.3935820 0.4072288 0.4072288 0.4356651 0.5387691 :EIG00041: 0.6563023 0.6798132 0.6798132 0.7232372 0.7356703 :EIG00046: 0.8017464 0.8206752 0.8206752 0.9997867 1.0036431 :EIG00051: 1.0964223 1.1740708 1.1740708 1.2266322 1.2309969 :EIG00056: 1.3163001 1.3192595 1.3192595 1.5213317 1.5213317 :EIG00061: 1.5233502 1.5233502 1.5713547 1.6142316 1.6515259 :EIG00066: 1.6515259 1.6727152 1.7212097 1.7273197 1.8539813 :EIG00071: 1.9641073 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181864 0.243989 2.00000000 :BAN00031: 31 0.222267 0.268765 2.00000000 :BAN00032: 32 0.235773 0.334189 2.00000000 :BAN00033: 33 0.265448 0.334189 2.00000000 :BAN00034: 34 0.273475 0.348119 2.00000000 :BAN00035: 35 0.287804 0.376430 2.00000000 :BAN00036: 36 0.299016 0.393586 1.93041753 :BAN00037: 37 0.338643 0.422913 1.89617869 :BAN00038: 38 0.339086 0.429653 1.86980330 :BAN00039: 39 0.369405 0.524330 0.19791559 :BAN00040: 40 0.369970 0.554724 0.10568489 :BAN00041: 41 0.439869 0.662268 0.00000000 :BAN00042: 42 0.439909 0.679842 0.00000000 :BAN00043: 43 0.601575 0.820770 0.00000000 :BAN00044: 44 0.605784 0.839706 0.00000000 :BAN00045: 45 0.631652 0.911811 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5090 6.2491 0.0254 2.1570 4.3520 0.0000 1.3166 1.2518 1.2150 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1598 -0.2517 6.0938 -3.4397 0.0151 -0.5023 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2843 0.1773 0.4152 0.2126 6.2340 0.3249 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.077118 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124616 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6367 -0.2161 0.0754 -0.2023 9.9193 -1.2919 0.0002 -2.0340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1377 1.0580 0.2170 0.0580 0.3047 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.202871 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878636 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1074 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7875 6.0417 -2.6360 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1895 0.3351 0.2222 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119127 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304944469 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3477158483 = 26.1865687294 sum_i Sigma_oo(i)*n(i)/2= 81.9988309901 *n/2= 82.0210924409 :EORB -0.686973748436 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397070033 Ry :2S 001: 2S -59.323552009 Ry :2PP001: 2P* -51.025564430 Ry :2P 001: 2P -50.108158122 Ry :3S 001: 3S -5.989393768 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.340 0.000 0.000 -82.340 :1S 002: 1S -804.518672888 Ry :2S 002: 2S -99.917500211 Ry :2PP002: 2P* -88.775807604 Ry :2P 002: 2P -86.433275569 Ry :3S 002: 3S -11.515398774 Ry :3PP002: 3P* -7.842931118 Ry :3P 002: 3P -7.528683306 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.634 0.000 0.000 44.634 :1S 003: 1S -91.802664790 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060781 0.000000 14883.184344 14889.245124 :RTO002: 2 27.394383 0.000000 31233.448715 31260.843098 :RTO003: 3 71.054107 0.000000 1081.934143 1152.988250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5261214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234138 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786356 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284151 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340432 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233322 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015328 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000804 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002072 :DIS : CHARGE DISTANCE ( 0.0015328 for atom 1 spin 1) 0.0006068 :BIG check (qbig,qrms,qtot) 0.511D-03 0.632D-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 5.42130 DISTAN 0.0003121 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005696 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 1.0028 Expected 0.0331 Next 0.0325 All 1.0039 :INFO : Bounds 0.493D-01 0.200D+00 0.308D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.092 RED 1.003 PRED 0.033 NEXT 0.032 :INFO : DMIXM and Projections 0.493D-01 0.325D-01 :DIRP : |BROYD|= 0.886D-04 |PRATT|= 0.269D-03 ANGLE= 82.5 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.141D-02 ANGLE= 53.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283966 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340444 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233329 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784244 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432770 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.282 0.000 0.000 15.282 partial forces :FOR003: 3.ATOM 88.582 0.000 0.000 -88.582 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.282 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.582 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.282000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.582000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE235:235. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42237E+00 :EFG001: EFG = 0.24077 *10**21 V / m**2 V20 TOT/SRF= 0.20851 0.02239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12038 0.00000 0.00000 -0.12038 0.00000 0.00000 0.00000 -0.12038 0.00000 0.00000 -0.12038 0.00000 0.00000 0.00000 0.24077 0.00000 0.00000 0.24077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.18507 *10**21 V / m**2 V20 TOT/SRF= -1.89233 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09254 0.00000 0.00000 1.09254 0.00000 0.00000 0.00000 1.09254 0.00000 0.00000 1.09254 0.00000 0.00000 0.00000 -2.18507 0.00000 0.00000 -2.18507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.11856 *10**21 V / m**2 V20 TOT/SRF= -0.96870 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55928 0.00000 0.00000 0.55928 0.00000 0.00000 0.00000 0.55928 0.00000 0.00000 0.55928 0.00000 0.00000 0.00000 -1.11856 0.00000 0.00000 -1.11856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.617 0.000 0.000 97.617 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.202 0.000 0.000 -133.202 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235017E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235017E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883025E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883025E-02 :DEN : DENSITY INTEGRALS = -6085.445320 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52172 -0.45950 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52172 -0.54926 v5,v5c,v5x -1.21411 -0.45950 -0.75462 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69823 -0.69711 v5,v5c,v5x 0.00112 0.69823 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991012 -5.0990665 -3.5000737 -3.5000737 -3.4939756 :EIG00006: -3.4939756 -3.4923518 -3.4910158 -2.6568684 -2.6568684 :EIG00011: -2.6566494 -2.6566494 -2.6543595 -2.6540662 -1.2933548 :EIG00016: -1.2931703 -1.2926748 -1.2924029 -1.2921507 -1.2921507 :EIG00021: -1.2918057 -1.2918057 -1.2912341 -1.2911777 -0.3411689 :EIG00026: -0.1912989 0.0510833 0.1604180 0.2196034 0.2196034 :EIG00031: 0.2364290 0.3186485 0.3267743 0.3267743 0.3346956 :EIG00036: 0.3935799 0.4072258 0.4072258 0.4356633 0.5387673 :EIG00041: 0.6562999 0.6798099 0.6798099 0.7232351 0.7356681 :EIG00046: 0.8017432 0.8206743 0.8206743 0.9997847 1.0036423 :EIG00051: 1.0964206 1.1740687 1.1740687 1.2266306 1.2309952 :EIG00056: 1.3162976 1.3192571 1.3192571 1.5213300 1.5213300 :EIG00061: 1.5233491 1.5233491 1.5713528 1.6142292 1.6515241 :EIG00066: 1.6515241 1.6727129 1.7212078 1.7273170 1.8539804 :EIG00071: 1.9641053 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181862 0.243987 2.00000000 :BAN00031: 31 0.222263 0.268762 2.00000000 :BAN00032: 32 0.235771 0.334186 2.00000000 :BAN00033: 33 0.265446 0.334186 2.00000000 :BAN00034: 34 0.273472 0.348115 2.00000000 :BAN00035: 35 0.287801 0.376427 2.00000000 :BAN00036: 36 0.299013 0.393584 1.93041755 :BAN00037: 37 0.338640 0.422910 1.89617725 :BAN00038: 38 0.339083 0.429650 1.86980010 :BAN00039: 39 0.369401 0.524327 0.19792077 :BAN00040: 40 0.369966 0.554722 0.10568433 :BAN00041: 41 0.439866 0.662266 0.00000000 :BAN00042: 42 0.439906 0.679839 0.00000000 :BAN00043: 43 0.601573 0.820768 0.00000000 :BAN00044: 44 0.605782 0.839704 0.00000000 :BAN00045: 45 0.631650 0.911809 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233663 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5090 6.2491 0.0254 2.1570 4.3520 0.0000 1.3166 1.2518 1.2150 2.4658 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1598 -0.2517 6.0938 -3.4397 0.0151 -0.5023 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2843 0.1773 0.4152 0.2126 6.2340 0.3249 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.076267 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6367 -0.2161 0.0754 -0.2023 9.9193 -1.2919 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1377 1.0580 0.2170 0.0580 0.3047 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.202839 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878631 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1074 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7875 6.0417 -2.6360 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1895 0.3351 0.2222 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119116 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305141042 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3477158483 = 26.1865687294 sum_i Sigma_oo(i)*n(i)/2= 81.9988309901 *n/2= 82.0210924409 :EORB -0.686973748436 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397071370 Ry :2S 001: 2S -59.323553884 Ry :2PP001: 2P* -51.025566230 Ry :2P 001: 2P -50.108159929 Ry :3S 001: 3S -5.989396962 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.331 0.000 0.000 -82.331 :1S 002: 1S -804.518674590 Ry :2S 002: 2S -99.917503600 Ry :2PP002: 2P* -88.775810755 Ry :2P 002: 2P -86.433278750 Ry :3S 002: 3S -11.515403269 Ry :3PP002: 3P* -7.842935592 Ry :3P 002: 3P -7.528687784 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.629 0.000 0.000 44.629 :1S 003: 1S -91.802665019 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060785 0.000000 14883.184314 14889.245099 :RTO002: 2 27.394424 0.000000 31233.448792 31260.843216 :RTO003: 3 71.054067 0.000000 1081.934161 1152.988227 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5261067 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234169 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283966 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340444 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233329 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015252 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000813 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001957 :DIS : CHARGE DISTANCE ( 0.0015252 for atom 1 spin 1) 0.0006007 :BIG check (qbig,qrms,qtot) 0.508D-03 0.629D-03 0.601D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42124 DISTAN 0.0003117 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005667 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 0.9968 Expected 0.0325 Next 0.0315 All 0.9950 :INFO : Bounds 0.496D-01 0.200D+00 0.317D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 4.142 RED 0.997 PRED 0.032 NEXT 0.032 :INFO : DMIXM and Projections 0.496D-01 0.315D-01 :DIRP : |BROYD|= 0.390D-04 |PRATT|= 0.273D-03 ANGLE= 113.1 DEGREES :DIRB : |BROYD|= 0.902D-04 |PRATT|= 0.141D-02 ANGLE= 120.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283892 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340442 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233356 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784256 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.286 0.000 0.000 15.286 partial forces :FOR003: 3.ATOM 88.573 0.000 0.000 -88.573 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.286 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.573 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.286000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.573000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE236:236. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42237E+00 :EFG001: EFG = 0.24119 *10**21 V / m**2 V20 TOT/SRF= 0.20888 0.02240 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12060 0.00000 0.00000 -0.12060 0.00000 0.00000 0.00000 -0.12060 0.00000 0.00000 -0.12060 0.00000 0.00000 0.00000 0.24119 0.00000 0.00000 0.24119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.18528 *10**21 V / m**2 V20 TOT/SRF= -1.89251 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09264 0.00000 0.00000 1.09264 0.00000 0.00000 0.00000 1.09264 0.00000 0.00000 1.09264 0.00000 0.00000 0.00000 -2.18528 0.00000 0.00000 -2.18528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.11852 *10**21 V / m**2 V20 TOT/SRF= -0.96866 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55926 0.00000 0.00000 0.55926 0.00000 0.00000 0.00000 0.55926 0.00000 0.00000 0.55926 0.00000 0.00000 0.00000 -1.11852 0.00000 0.00000 -1.11852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.535 0.000 0.000 97.535 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.202 0.000 0.000 -133.202 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130216E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130216E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235089E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235089E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883046E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883046E-02 :DEN : DENSITY INTEGRALS = -6085.445203 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52173 -0.45950 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52173 -0.54926 v5,v5c,v5x -1.21411 -0.45950 -0.75462 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69823 -0.69711 v5,v5c,v5x 0.00112 0.69823 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991020 -5.0990672 -3.5000727 -3.5000727 -3.4939746 :EIG00006: -3.4939746 -3.4923516 -3.4910157 -2.6568693 -2.6568693 :EIG00011: -2.6566502 -2.6566502 -2.6543603 -2.6540670 -1.2933574 :EIG00016: -1.2931729 -1.2926774 -1.2924055 -1.2921531 -1.2921531 :EIG00021: -1.2918081 -1.2918081 -1.2912365 -1.2911800 -0.3411694 :EIG00026: -0.1912995 0.0510835 0.1604180 0.2196030 0.2196030 :EIG00031: 0.2364293 0.3186484 0.3267740 0.3267740 0.3346952 :EIG00036: 0.3935807 0.4072256 0.4072256 0.4356640 0.5387679 :EIG00041: 0.6562996 0.6798098 0.6798098 0.7232350 0.7356680 :EIG00046: 0.8017425 0.8206745 0.8206745 0.9997847 1.0036427 :EIG00051: 1.0964204 1.1740681 1.1740681 1.2266308 1.2309957 :EIG00056: 1.3162971 1.3192569 1.3192569 1.5213298 1.5213298 :EIG00061: 1.5233494 1.5233494 1.5713529 1.6142286 1.6515241 :EIG00066: 1.6515241 1.6727126 1.7212079 1.7273164 1.8539807 :EIG00071: 1.9641051 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181861 0.243986 2.00000000 :BAN00031: 31 0.222263 0.268762 2.00000000 :BAN00032: 32 0.235770 0.334185 2.00000000 :BAN00033: 33 0.265446 0.334185 2.00000000 :BAN00034: 34 0.273472 0.348114 2.00000000 :BAN00035: 35 0.287801 0.376427 2.00000000 :BAN00036: 36 0.299014 0.393585 1.93041858 :BAN00037: 37 0.338641 0.422910 1.89617779 :BAN00038: 38 0.339084 0.429650 1.86980019 :BAN00039: 39 0.369401 0.524327 0.19792433 :BAN00040: 40 0.369966 0.554723 0.10568545 :BAN00041: 41 0.439867 0.662266 0.00000000 :BAN00042: 42 0.439907 0.679839 0.00000000 :BAN00043: 43 0.601574 0.820768 0.00000000 :BAN00044: 44 0.605783 0.839704 0.00000000 :BAN00045: 45 0.631650 0.911809 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5090 6.2491 0.0254 2.1570 4.3520 0.0000 1.3166 1.2518 1.2150 2.4658 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1598 -0.2517 6.0938 -3.4397 0.0151 -0.5023 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2843 0.1773 0.4152 0.2126 6.2340 0.3249 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.075986 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124621 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6367 -0.2161 0.0754 -0.2023 9.9193 -1.2919 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1377 1.0580 0.2170 0.0580 0.3047 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.202788 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878631 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1074 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7875 6.0417 -2.6360 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1895 0.3351 0.2222 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119117 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305197568 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3477158483 = 26.1865687294 sum_i Sigma_oo(i)*n(i)/2= 81.9988309901 *n/2= 82.0210924409 :EORB -0.686973748436 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397062695 Ry :2S 001: 2S -59.323548831 Ry :2PP001: 2P* -51.025560691 Ry :2P 001: 2P -50.108154434 Ry :3S 001: 3S -5.989396108 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.281 0.000 0.000 -82.281 :1S 002: 1S -804.518682015 Ry :2S 002: 2S -99.917509618 Ry :2PP002: 2P* -88.775817020 Ry :2P 002: 2P -86.433284984 Ry :3S 002: 3S -11.515406067 Ry :3PP002: 3P* -7.842938338 Ry :3P 002: 3P -7.528690470 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.628 0.000 0.000 44.628 :1S 003: 1S -91.802667914 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060795 0.000000 14883.184247 14889.245042 :RTO002: 2 27.394430 0.000000 31233.448863 31260.843293 :RTO003: 3 71.054102 0.000000 1081.934167 1152.988269 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5261087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330311 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786306 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283892 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340442 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233356 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000780 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001935 :DIS : CHARGE DISTANCE ( 0.0015330 for atom 1 spin 1) 0.0006015 :BIG check (qbig,qrms,qtot) 0.511D-03 0.632D-03 0.601D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42125 DISTAN 0.0003126 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005685 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 1.0031 Expected 0.0315 Next 0.0315 All 1.0032 :INFO : Bounds 0.494D-01 0.200D+00 0.317D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.201 RED 1.003 PRED 0.032 NEXT 0.031 :INFO : DMIXM and Projections 0.494D-01 0.315D-01 :DIRP : |BROYD|= 0.348D-04 |PRATT|= 0.277D-03 ANGLE= 115.9 DEGREES :DIRB : |BROYD|= 0.831D-04 |PRATT|= 0.141D-02 ANGLE= 129.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340435 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784252 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432771 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.254 0.000 0.000 15.254 partial forces :FOR003: 3.ATOM 88.574 0.000 0.000 -88.574 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.254 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.574 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.254000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.574000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE237:237. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42237E+00 :EFG001: EFG = 0.24163 *10**21 V / m**2 V20 TOT/SRF= 0.20926 0.02240 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12082 0.00000 0.00000 -0.12082 0.00000 0.00000 0.00000 -0.12082 0.00000 0.00000 -0.12082 0.00000 0.00000 0.00000 0.24163 0.00000 0.00000 0.24163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.18547 *10**21 V / m**2 V20 TOT/SRF= -1.89267 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09273 0.00000 0.00000 1.09273 0.00000 0.00000 0.00000 1.09273 0.00000 0.00000 1.09273 0.00000 0.00000 0.00000 -2.18547 0.00000 0.00000 -2.18547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.11849 *10**21 V / m**2 V20 TOT/SRF= -0.96864 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55924 0.00000 0.00000 0.55924 0.00000 0.00000 0.00000 0.55924 0.00000 0.00000 0.55924 0.00000 0.00000 0.00000 -1.11849 0.00000 0.00000 -1.11849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.468 0.000 0.000 97.468 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.208 0.000 0.000 -133.208 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130222E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130222E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235146E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235146E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883082E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883082E-02 :DEN : DENSITY INTEGRALS = -6085.445197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52173 -0.45950 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02753 0.52173 -0.54926 v5,v5c,v5x -1.21411 -0.45950 -0.75462 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69823 -0.69711 v5,v5c,v5x 0.00112 0.69823 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991029 -5.0990681 -3.5000715 -3.5000715 -3.4939734 :EIG00006: -3.4939734 -3.4923511 -3.4910151 -2.6568703 -2.6568703 :EIG00011: -2.6566512 -2.6566512 -2.6543612 -2.6540679 -1.2933583 :EIG00016: -1.2931739 -1.2926784 -1.2924064 -1.2921538 -1.2921538 :EIG00021: -1.2918088 -1.2918088 -1.2912371 -1.2911807 -0.3411692 :EIG00026: -0.1912992 0.0510840 0.1604186 0.2196033 0.2196033 :EIG00031: 0.2364301 0.3186487 0.3267744 0.3267744 0.3346954 :EIG00036: 0.3935818 0.4072259 0.4072259 0.4356650 0.5387687 :EIG00041: 0.6562999 0.6798102 0.6798102 0.7232352 0.7356685 :EIG00046: 0.8017423 0.8206749 0.8206749 0.9997850 1.0036432 :EIG00051: 1.0964205 1.1740682 1.1740682 1.2266310 1.2309964 :EIG00056: 1.3162971 1.3192571 1.3192571 1.5213300 1.5213300 :EIG00061: 1.5233498 1.5233498 1.5713534 1.6142286 1.6515244 :EIG00066: 1.6515244 1.6727126 1.7212084 1.7273164 1.8539812 :EIG00071: 1.9641053 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181862 0.243987 2.00000000 :BAN00031: 31 0.222263 0.268763 2.00000000 :BAN00032: 32 0.235771 0.334186 2.00000000 :BAN00033: 33 0.265446 0.334186 2.00000000 :BAN00034: 34 0.273472 0.348115 2.00000000 :BAN00035: 35 0.287801 0.376427 2.00000000 :BAN00036: 36 0.299014 0.393586 1.93041758 :BAN00037: 37 0.338641 0.422910 1.89617539 :BAN00038: 38 0.339084 0.429650 1.86979676 :BAN00039: 39 0.369402 0.524327 0.19792501 :BAN00040: 40 0.369967 0.554723 0.10568525 :BAN00041: 41 0.439867 0.662266 0.00000000 :BAN00042: 42 0.439907 0.679839 0.00000000 :BAN00043: 43 0.601574 0.820768 0.00000000 :BAN00044: 44 0.605783 0.839704 0.00000000 :BAN00045: 45 0.631651 0.911809 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5090 6.2491 0.0254 2.1570 4.3520 0.0000 1.3166 1.2518 1.2150 2.4658 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1598 -0.2517 6.0938 -3.4397 0.0151 -0.5023 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2843 0.1773 0.4152 0.2126 6.2340 0.3249 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.075784 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124621 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6367 -0.2161 0.0754 -0.2023 9.9193 -1.2919 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1377 1.0580 0.2170 0.0580 0.3047 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.202728 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878631 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1074 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7875 6.0417 -2.6360 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1895 0.3351 0.2222 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119120 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305204458 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3477158483 = 26.1865687294 sum_i Sigma_oo(i)*n(i)/2= 81.9988309901 *n/2= 82.0210924409 :EORB -0.686973748436 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397055337 Ry :2S 001: 2S -59.323544749 Ry :2PP001: 2P* -51.025556181 Ry :2P 001: 2P -50.108149962 Ry :3S 001: 3S -5.989395050 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.240 0.000 0.000 -82.240 :1S 002: 1S -804.518686791 Ry :2S 002: 2S -99.917513026 Ry :2PP002: 2P* -88.775820650 Ry :2P 002: 2P -86.433288585 Ry :3S 002: 3S -11.515407100 Ry :3PP002: 3P* -7.842939339 Ry :3P 002: 3P -7.528691430 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.629 0.000 0.000 44.629 :1S 003: 1S -91.802670477 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060799 0.000000 14883.184203 14889.245002 :RTO002: 2 27.394426 0.000000 31233.448891 31260.843317 :RTO003: 3 71.054145 0.000000 1081.934169 1152.988313 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5261120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234191 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340435 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784252 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000755 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001939 :DIS : CHARGE DISTANCE ( 0.0015379 for atom 1 spin 1) 0.0006024 :BIG check (qbig,qrms,qtot) 0.513D-03 0.634D-03 0.602D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42126 DISTAN 0.0003135 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005702 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 1.0029 Expected 0.0315 Next 0.0302 All 1.0030 :INFO : Bounds 0.493D-01 0.200D+00 0.331D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.263 RED 1.003 PRED 0.031 NEXT 0.030 :INFO : DMIXM and Projections 0.493D-01 0.302D-01 :DIRP : |BROYD|= 0.759D-04 |PRATT|= 0.281D-03 ANGLE= 66.2 DEGREES :DIRB : |BROYD|= 0.165D-03 |PRATT|= 0.141D-02 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340468 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233369 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432770 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.228 0.000 0.000 15.228 partial forces :FOR003: 3.ATOM 88.579 0.000 0.000 -88.579 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.228 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.579 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.228000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.579000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE238:238. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42236E+00 :EFG001: EFG = 0.24019 *10**21 V / m**2 V20 TOT/SRF= 0.20801 0.02239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12009 0.00000 0.00000 -0.12009 0.00000 0.00000 0.00000 -0.12009 0.00000 0.00000 -0.12009 0.00000 0.00000 0.00000 0.24019 0.00000 0.00000 0.24019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24293E+00 :EFG002: EFG = -2.18502 *10**21 V / m**2 V20 TOT/SRF= -1.89228 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09251 0.00000 0.00000 1.09251 0.00000 0.00000 0.00000 1.09251 0.00000 0.00000 1.09251 0.00000 0.00000 0.00000 -2.18502 0.00000 0.00000 -2.18502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.11852 *10**21 V / m**2 V20 TOT/SRF= -0.96867 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55926 0.00000 0.00000 0.55926 0.00000 0.00000 0.00000 0.55926 0.00000 0.00000 0.55926 0.00000 0.00000 0.00000 -1.11852 0.00000 0.00000 -1.11852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.567 0.000 0.000 97.567 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.186 0.000 0.000 -133.186 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235114E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235114E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882984E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882984E-02 :DEN : DENSITY INTEGRALS = -6085.445020 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52173 -0.45950 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52173 -0.54926 v5,v5c,v5x -1.21411 -0.45950 -0.75462 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69823 -0.69711 v5,v5c,v5x 0.00112 0.69823 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991015 -5.0990668 -3.5000736 -3.5000736 -3.4939755 :EIG00006: -3.4939755 -3.4923497 -3.4910137 -2.6568687 -2.6568687 :EIG00011: -2.6566496 -2.6566496 -2.6543600 -2.6540668 -1.2933596 :EIG00016: -1.2931752 -1.2926797 -1.2924078 -1.2921558 -1.2921558 :EIG00021: -1.2918109 -1.2918109 -1.2912394 -1.2911829 -0.3411709 :EIG00026: -0.1913006 0.0510820 0.1604157 0.2196027 0.2196027 :EIG00031: 0.2364274 0.3186490 0.3267736 0.3267736 0.3346961 :EIG00036: 0.3935790 0.4072249 0.4072249 0.4356626 0.5387666 :EIG00041: 0.6562982 0.6798097 0.6798097 0.7232353 0.7356667 :EIG00046: 0.8017427 0.8206733 0.8206733 0.9997839 1.0036416 :EIG00051: 1.0964198 1.1740670 1.1740670 1.2266305 1.2309942 :EIG00056: 1.3162965 1.3192561 1.3192561 1.5213289 1.5213289 :EIG00061: 1.5233483 1.5233483 1.5713517 1.6142269 1.6515235 :EIG00066: 1.6515235 1.6727126 1.7212066 1.7273152 1.8539796 :EIG00071: 1.9641047 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181859 0.243986 2.00000000 :BAN00031: 31 0.222263 0.268762 2.00000000 :BAN00032: 32 0.235769 0.334185 2.00000000 :BAN00033: 33 0.265444 0.334185 2.00000000 :BAN00034: 34 0.273471 0.348115 2.00000000 :BAN00035: 35 0.287800 0.376426 2.00000000 :BAN00036: 36 0.299013 0.393583 1.93041814 :BAN00037: 37 0.338640 0.422909 1.89617914 :BAN00038: 38 0.339083 0.429649 1.86980368 :BAN00039: 39 0.369401 0.524326 0.19791428 :BAN00040: 40 0.369966 0.554721 0.10568476 :BAN00041: 41 0.439867 0.662264 0.00000000 :BAN00042: 42 0.439907 0.679839 0.00000000 :BAN00043: 43 0.601573 0.820767 0.00000000 :BAN00044: 44 0.605783 0.839703 0.00000000 :BAN00045: 45 0.631650 0.911807 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48240 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5090 6.2491 0.0254 2.1570 4.3520 0.0000 1.3166 1.2518 1.2150 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1598 -0.2517 6.0938 -3.4397 0.0151 -0.5023 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2843 0.1773 0.4152 0.2126 6.2340 0.3249 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.076914 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124624 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1334 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6367 -0.2161 0.0754 -0.2023 9.9193 -1.2919 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1377 1.0580 0.2170 0.0580 0.3047 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.202921 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878630 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1074 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7875 6.0417 -2.6360 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1895 0.3351 0.2222 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119113 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305266476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3477158483 = 26.1865687294 sum_i Sigma_oo(i)*n(i)/2= 81.9988309901 *n/2= 82.0210924409 :EORB -0.686973748436 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397064295 Ry :2S 001: 2S -59.323548003 Ry :2PP001: 2P* -51.025560132 Ry :2P 001: 2P -50.108153852 Ry :3S 001: 3S -5.989395930 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.298 0.000 0.000 -82.298 :1S 002: 1S -804.518685440 Ry :2S 002: 2S -99.917513590 Ry :2PP002: 2P* -88.775820961 Ry :2P 002: 2P -86.433288928 Ry :3S 002: 3S -11.515408792 Ry :3PP002: 3P* -7.842941033 Ry :3P 002: 3P -7.528693136 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.623 0.000 0.000 44.623 :1S 003: 1S -91.802667274 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060807 0.000000 14883.184219 14889.245026 :RTO002: 2 27.394447 0.000000 31233.448961 31260.843408 :RTO003: 3 71.054081 0.000000 1081.934177 1152.988259 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5261133 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234213 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8786299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2340468 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233369 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015448 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000785 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001905 :DIS : CHARGE DISTANCE ( 0.0015448 for atom 1 spin 1) 0.0006046 :BIG check (qbig,qrms,qtot) 0.515D-03 0.636D-03 0.605D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42123 DISTAN 0.0003116 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005685 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 0.9955 Expected 0.0302 Next 0.5756 All 0.9969 :INFO : Bounds 0.494D-01 0.200D+00 0.174D+00 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.605 RED 0.995 PRED 0.030 NEXT 0.576 :INFO : DMIXM and Projections 0.494D-01 0.576D+00 :DIRP : |BROYD|= 0.680D-02 |PRATT|= 0.302D-03 ANGLE= 61.6 DEGREES :DIRB : |BROYD|= 0.181D-01 |PRATT|= 0.142D-02 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279418 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787383 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432769 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.269 0.000 0.000 15.269 partial forces :FOR003: 3.ATOM 88.563 0.000 0.000 -88.563 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.269 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.563 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.269000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.563000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE239:239. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42230E+00 :EFG001: EFG = 0.17715 *10**21 V / m**2 V20 TOT/SRF= 0.15342 0.02260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08858 0.00000 0.00000 -0.08858 0.00000 0.00000 0.00000 -0.08858 0.00000 0.00000 -0.08858 0.00000 0.00000 0.00000 0.17715 0.00000 0.00000 0.17715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24270E+00 :EFG002: EFG = -2.17946 *10**21 V / m**2 V20 TOT/SRF= -1.88747 -0.01048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08973 0.00000 0.00000 1.08973 0.00000 0.00000 0.00000 1.08973 0.00000 0.00000 1.08973 0.00000 0.00000 0.00000 -2.17946 0.00000 0.00000 -2.17946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12074 *10**21 V / m**2 V20 TOT/SRF= -0.97059 -0.02368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56037 0.00000 0.00000 0.56037 0.00000 0.00000 0.00000 0.56037 0.00000 0.00000 0.56037 0.00000 0.00000 0.00000 -1.12074 0.00000 0.00000 -1.12074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.333 0.000 0.000 104.333 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.122 0.000 0.000 -132.122 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123916E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123916E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222873E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222873E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1877322E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1877322E-02 :DEN : DENSITY INTEGRALS = -6085.423572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45919 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52174 -0.54932 v5,v5c,v5x -1.21386 -0.45919 -0.75467 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00100 0.69811 -0.69711 v5,v5c,v5x 0.00100 0.69811 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990734 -5.0990387 -3.5003543 -3.5003543 -3.4942579 :EIG00006: -3.4942579 -3.4926166 -3.4912810 -2.6568379 -2.6568379 :EIG00011: -2.6566188 -2.6566188 -2.6543427 -2.6540494 -1.2934641 :EIG00016: -1.2932796 -1.2927850 -1.2925131 -1.2922755 -1.2922755 :EIG00021: -1.2919305 -1.2919305 -1.2913626 -1.2913062 -0.3413008 :EIG00026: -0.1914549 0.0509704 0.1602483 0.2194075 0.2194075 :EIG00031: 0.2362379 0.3184609 0.3265770 0.3265770 0.3344970 :EIG00036: 0.3933229 0.4070617 0.4070617 0.4354350 0.5386041 :EIG00041: 0.6561712 0.6796241 0.6796241 0.7231335 0.7355046 :EIG00046: 0.8016449 0.8205895 0.8205895 0.9996697 1.0035480 :EIG00051: 1.0963342 1.1739806 1.1739806 1.2265305 1.2308459 :EIG00056: 1.3161944 1.3191327 1.3191327 1.5212408 1.5212408 :EIG00061: 1.5232496 1.5232496 1.5712216 1.6141250 1.6514129 :EIG00066: 1.6514129 1.6726229 1.7210721 1.7272074 1.8538863 :EIG00071: 1.9640133 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181727 0.243804 2.00000000 :BAN00031: 31 0.222096 0.268582 2.00000000 :BAN00032: 32 0.235629 0.333973 2.00000000 :BAN00033: 33 0.265292 0.333973 2.00000000 :BAN00034: 34 0.273285 0.347896 2.00000000 :BAN00035: 35 0.287613 0.376261 2.00000000 :BAN00036: 36 0.298830 0.393327 1.93042023 :BAN00037: 37 0.338425 0.422756 1.89628090 :BAN00038: 38 0.338861 0.429498 1.86995516 :BAN00039: 39 0.369158 0.524147 0.19777889 :BAN00040: 40 0.369724 0.554557 0.10556482 :BAN00041: 41 0.439674 0.662134 0.00000000 :BAN00042: 42 0.439714 0.679653 0.00000000 :BAN00043: 43 0.601430 0.820643 0.00000000 :BAN00044: 44 0.605639 0.839596 0.00000000 :BAN00045: 45 0.631538 0.911675 0.00000000 Energy to separate low and high energystates: -0.00637 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88747 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234530 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5089 6.2501 0.0254 2.1570 4.3519 0.0000 1.3167 1.2520 1.2151 2.4663 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1598 -0.2519 6.0938 -3.4400 0.0151 -0.5024 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2842 0.1772 0.4151 0.2124 6.2350 0.3247 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.079180 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124627 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1333 9.9773 0.0093 0.3882 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6368 -0.2162 0.0754 -0.2025 9.9193 -1.2921 0.0002 -2.0337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1376 1.0580 0.2169 0.0580 0.3045 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.207171 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878356 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7875 6.0417 -2.6360 0.0087 -0.2619 0.0015 -0.4329 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1894 0.3350 0.2221 0.0987 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.118284 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315372678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3477158483 = 26.1865687294 sum_i Sigma_oo(i)*n(i)/2= 81.9988309901 *n/2= 82.0210924409 :EORB -0.686973748436 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397925589 Ry :2S 001: 2S -59.324121599 Ry :2PP001: 2P* -51.026172007 Ry :2P 001: 2P -50.108762342 Ry :3S 001: 3S -5.989682889 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.128 0.000 0.000 -86.128 :1S 002: 1S -804.518337575 Ry :2S 002: 2S -99.917359982 Ry :2PP002: 2P* -88.775637723 Ry :2P 002: 2P -86.433109439 Ry :3S 002: 3S -11.515504869 Ry :3PP002: 3P* -7.843039198 Ry :3P 002: 3P -7.528794983 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.309 0.000 0.000 44.309 :1S 003: 1S -91.802646860 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060251 0.000000 14883.188019 14889.248270 :RTO002: 2 27.396434 0.000000 31233.449682 31260.846116 :RTO003: 3 71.052463 0.000000 1081.935079 1152.987542 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5249066 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2339004 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234248 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279418 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787383 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005174 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005392 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003229 :DIS : CHARGE DISTANCE ( 0.0005392 for atom 2 spin 1) 0.0004599 :BIG check (qbig,qrms,qtot) 0.180D-03 0.332D-03 0.460D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41766 DISTAN 0.0003726 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0002492 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 0.9005 Expected 0.5756 Next 0.9864 All 0.4895 :INFO : Bounds 0.989D-01 0.200D+00 0.101D+00 0.989D-01 :DIRM : MEMORY 8/8 RESCALE 4.212 RED 0.901 PRED 0.576 NEXT 0.986 :INFO : DMIXM and Projections 0.989D-01 0.986D+00 :DIRP : |BROYD|= 0.529D-03 |PRATT|= 0.662D-03 ANGLE= 54.1 DEGREES :DIRB : |BROYD|= 0.195D-02 |PRATT|= 0.138D-02 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231969 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787440 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.205 0.000 0.000 18.205 partial forces :FOR003: 3.ATOM 87.813 0.000 0.000 -87.813 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.205 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.813 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.205000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.813000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE240:240. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42228E+00 :EFG001: EFG = 0.16297 *10**21 V / m**2 V20 TOT/SRF= 0.14114 0.02251 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08148 0.00000 0.00000 -0.08148 0.00000 0.00000 0.00000 -0.08148 0.00000 0.00000 -0.08148 0.00000 0.00000 0.00000 0.16297 0.00000 0.00000 0.16297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24270E+00 :EFG002: EFG = -2.18192 *10**21 V / m**2 V20 TOT/SRF= -1.88959 -0.01045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09096 0.00000 0.00000 1.09096 0.00000 0.00000 0.00000 1.09096 0.00000 0.00000 1.09096 0.00000 0.00000 0.00000 -2.18192 0.00000 0.00000 -2.18192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12072 *10**21 V / m**2 V20 TOT/SRF= -0.97057 -0.02367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56036 0.00000 0.00000 0.56036 0.00000 0.00000 0.00000 0.56036 0.00000 0.00000 0.56036 0.00000 0.00000 0.00000 -1.12072 0.00000 0.00000 -1.12072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 103.303 0.000 0.000 103.303 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.156 0.000 0.000 -132.156 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122945E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222761E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222761E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1877573E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1877573E-02 :DEN : DENSITY INTEGRALS = -6085.420260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45924 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52174 -0.54932 v5,v5c,v5x -1.21392 -0.45924 -0.75468 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00099 0.69810 -0.69710 v5,v5c,v5x 0.00099 0.69810 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990754 -5.0990407 -3.5004131 -3.5004131 -3.4943168 :EIG00006: -3.4943168 -3.4926104 -3.4912748 -2.6568399 -2.6568399 :EIG00011: -2.6566208 -2.6566208 -2.6543448 -2.6540515 -1.2934827 :EIG00016: -1.2932983 -1.2928039 -1.2925320 -1.2922950 -1.2922950 :EIG00021: -1.2919499 -1.2919499 -1.2913819 -1.2913255 -0.3413072 :EIG00026: -0.1914557 0.0509605 0.1602035 0.2193911 0.2193911 :EIG00031: 0.2361796 0.3184579 0.3265617 0.3265617 0.3344944 :EIG00036: 0.3932576 0.4070491 0.4070491 0.4353711 0.5386095 :EIG00041: 0.6561663 0.6796221 0.6796221 0.7231360 0.7354747 :EIG00046: 0.8016539 0.8205798 0.8205798 0.9996643 1.0035365 :EIG00051: 1.0963275 1.1739718 1.1739718 1.2265320 1.2308470 :EIG00056: 1.3161952 1.3191288 1.3191288 1.5212338 1.5212338 :EIG00061: 1.5232435 1.5232435 1.5712181 1.6141096 1.6514067 :EIG00066: 1.6514067 1.6726269 1.7210525 1.7272022 1.8538810 :EIG00071: 1.9640083 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181699 0.243783 2.00000000 :BAN00031: 31 0.222085 0.268556 2.00000000 :BAN00032: 32 0.235611 0.333954 2.00000000 :BAN00033: 33 0.265272 0.333954 2.00000000 :BAN00034: 34 0.273262 0.347880 2.00000000 :BAN00035: 35 0.287586 0.376253 2.00000000 :BAN00036: 36 0.298822 0.393262 1.93042458 :BAN00037: 37 0.338390 0.422743 1.89637276 :BAN00038: 38 0.338818 0.429485 1.87011287 :BAN00039: 39 0.369136 0.524140 0.19758032 :BAN00040: 40 0.369702 0.554549 0.10550947 :BAN00041: 41 0.439653 0.662129 0.00000000 :BAN00042: 42 0.439693 0.679651 0.00000000 :BAN00043: 43 0.601420 0.820644 0.00000000 :BAN00044: 44 0.605633 0.839589 0.00000000 :BAN00045: 45 0.631521 0.911663 0.00000000 Energy to separate low and high energystates: -0.00638 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88743 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48198 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236271 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2519 0.0254 2.1568 4.3519 0.0000 1.3211 1.2594 1.2109 2.4605 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2514 6.0947 -3.4396 0.0149 -0.5061 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2824 0.1781 0.4141 0.2125 6.2370 0.3245 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.137632 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124234 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6318 -0.2164 0.0767 -0.2023 9.9194 -1.2921 0.0002 -2.0347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3706 0.1372 1.0563 0.2168 0.0580 0.3044 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.173125 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877945 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1368 -4.7851 6.0413 -2.6361 0.0086 -0.2622 0.0015 -0.4341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2399 0.1896 0.3352 0.2215 0.0986 0.2558 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.118438 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.318654811 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3936658612 = 26.1922356864 sum_i Sigma_oo(i)*n(i)/2= 82.0343227534 *n/2= 82.0113317132 :EORB -0.678784419904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397895204 Ry :2S 001: 2S -59.324133603 Ry :2PP001: 2P* -51.026178756 Ry :2P 001: 2P -50.108769559 Ry :3S 001: 3S -5.989720660 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.505 0.000 0.000 -85.505 :1S 002: 1S -804.518420676 Ry :2S 002: 2S -99.917425438 Ry :2PP002: 2P* -88.775706378 Ry :2P 002: 2P -86.433177686 Ry :3S 002: 3S -11.515527697 Ry :3PP002: 3P* -7.843061436 Ry :3P 002: 3P -7.528816480 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.298 0.000 0.000 44.298 :1S 003: 1S -91.802651355 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061065 0.000000 14883.187575 14889.248640 :RTO002: 2 27.392606 0.000000 31233.451083 31260.843689 :RTO003: 3 71.051859 0.000000 1081.935129 1152.986988 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230337 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2356412 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230319 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779447 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231969 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787440 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002986 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007171 :DIS : CHARGE DISTANCE ( 0.0010430 for atom 1 spin 1) 0.0006862 :BIG check (qbig,qrms,qtot) 0.348D-03 0.531D-03 0.686D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41778 DISTAN 0.0004378 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0006100 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 1.9201 Expected 0.9864 Next 0.4439 All 2.2277 :INFO : Bounds 0.494D-01 0.200D+00 0.225D+00 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.147 RED 1.920 PRED 0.986 NEXT 0.444 :INFO : DMIXM and Projections 0.494D-01 0.444D+00 :DIRP : |BROYD|= 0.307D-03 |PRATT|= 0.383D-03 ANGLE= 101.2 DEGREES :DIRB : |BROYD|= 0.918D-03 |PRATT|= 0.153D-02 ANGLE= 104.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231581 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787365 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426694 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.798 0.000 0.000 17.798 partial forces :FOR003: 3.ATOM 87.858 0.000 0.000 -87.858 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.798 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.858 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.798000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.858000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE241:241. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42230E+00 :EFG001: EFG = 0.17100 *10**21 V / m**2 V20 TOT/SRF= 0.14809 0.02255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08550 0.00000 0.00000 -0.08550 0.00000 0.00000 0.00000 -0.08550 0.00000 0.00000 -0.08550 0.00000 0.00000 0.00000 0.17100 0.00000 0.00000 0.17100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24270E+00 :EFG002: EFG = -2.18039 *10**21 V / m**2 V20 TOT/SRF= -1.88827 -0.01045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09019 0.00000 0.00000 1.09019 0.00000 0.00000 0.00000 1.09019 0.00000 0.00000 1.09019 0.00000 0.00000 0.00000 -2.18039 0.00000 0.00000 -2.18039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12087 *10**21 V / m**2 V20 TOT/SRF= -0.97071 -0.02367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56044 0.00000 0.00000 0.56044 0.00000 0.00000 0.00000 0.56044 0.00000 0.00000 0.56044 0.00000 0.00000 0.00000 -1.12087 0.00000 0.00000 -1.12087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 103.953 0.000 0.000 103.953 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.098 0.000 0.000 -132.098 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123473E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123473E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222501E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222501E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1877424E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1877424E-02 :DEN : DENSITY INTEGRALS = -6085.421404 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45922 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52174 -0.54932 v5,v5c,v5x -1.21389 -0.45922 -0.75467 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00100 0.69810 -0.69711 v5,v5c,v5x 0.00100 0.69810 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990760 -5.0990412 -3.5003818 -3.5003818 -3.4942854 :EIG00006: -3.4942854 -3.4926137 -3.4912781 -2.6568405 -2.6568405 :EIG00011: -2.6566214 -2.6566214 -2.6543455 -2.6540522 -1.2934780 :EIG00016: -1.2932935 -1.2927991 -1.2925272 -1.2922902 -1.2922902 :EIG00021: -1.2919452 -1.2919452 -1.2913773 -1.2913209 -0.3413036 :EIG00026: -0.1914551 0.0509657 0.1602270 0.2194005 0.2194005 :EIG00031: 0.2362111 0.3184607 0.3265703 0.3265703 0.3344974 :EIG00036: 0.3932924 0.4070563 0.4070563 0.4354057 0.5386061 :EIG00041: 0.6561684 0.6796235 0.6796235 0.7231362 0.7354906 :EIG00046: 0.8016515 0.8205855 0.8205855 0.9996677 1.0035428 :EIG00051: 1.0963327 1.1739773 1.1739773 1.2265323 1.2308457 :EIG00056: 1.3161957 1.3191313 1.3191313 1.5212383 1.5212383 :EIG00061: 1.5232472 1.5232472 1.5712198 1.6141177 1.6514106 :EIG00066: 1.6514106 1.6726269 1.7210636 1.7272053 1.8538841 :EIG00071: 1.9640130 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181714 0.243794 2.00000000 :BAN00031: 31 0.222091 0.268571 2.00000000 :BAN00032: 32 0.235621 0.333964 2.00000000 :BAN00033: 33 0.265283 0.333964 2.00000000 :BAN00034: 34 0.273275 0.347889 2.00000000 :BAN00035: 35 0.287601 0.376258 2.00000000 :BAN00036: 36 0.298826 0.393297 1.93042246 :BAN00037: 37 0.338409 0.422750 1.89632463 :BAN00038: 38 0.338841 0.429492 1.87003035 :BAN00039: 39 0.369148 0.524144 0.19768343 :BAN00040: 40 0.369714 0.554553 0.10553914 :BAN00041: 41 0.439665 0.662131 0.00000000 :BAN00042: 42 0.439705 0.679653 0.00000000 :BAN00043: 43 0.601426 0.820644 0.00000000 :BAN00044: 44 0.605637 0.839593 0.00000000 :BAN00045: 45 0.631531 0.911670 0.00000000 Energy to separate low and high energystates: -0.00637 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88745 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48200 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236138 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2518 0.0254 2.1569 4.3519 0.0000 1.3212 1.2592 1.2109 2.4605 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2514 6.0946 -3.4396 0.0149 -0.5061 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2824 0.1781 0.4141 0.2125 6.2369 0.3246 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.126981 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6318 -0.2164 0.0767 -0.2023 9.9194 -1.2921 0.0002 -2.0347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3706 0.1373 1.0564 0.2169 0.0580 0.3044 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.173019 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877968 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1368 -4.7851 6.0413 -2.6361 0.0086 -0.2622 0.0015 -0.4341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2399 0.1897 0.3352 0.2216 0.0986 0.2558 0.0131 0.2590 :VZZ003: EFG INSIDE SPHERE 3 = -1.118463 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.318021129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3936658612 = 26.1922356864 sum_i Sigma_oo(i)*n(i)/2= 82.0343227534 *n/2= 82.0113317132 :EORB -0.678784419904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397924962 Ry :2S 001: 2S -59.324133719 Ry :2PP001: 2P* -51.026182579 Ry :2P 001: 2P -50.108773051 Ry :3S 001: 3S -5.989700611 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.907 0.000 0.000 -85.907 :1S 002: 1S -804.518388010 Ry :2S 002: 2S -99.917400779 Ry :2PP002: 2P* -88.775680301 Ry :2P 002: 2P -86.433151791 Ry :3S 002: 3S -11.515521496 Ry :3PP002: 3P* -7.843055493 Ry :3P 002: 3P -7.528810134 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.299 0.000 0.000 44.299 :1S 003: 1S -91.802653946 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061001 0.000000 14883.187911 14889.248911 :RTO002: 2 27.392850 0.000000 31233.450422 31260.843272 :RTO003: 3 71.051921 0.000000 1081.935100 1152.987021 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5231673 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230753 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231581 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787365 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006837 :DIS : CHARGE DISTANCE ( 0.0009752 for atom 1 spin 1) 0.0006641 :BIG check (qbig,qrms,qtot) 0.325D-03 0.505D-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 5.41773 DISTAN 0.0004430 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0006084 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 1.0045 Expected 0.4439 Next 0.2983 All 0.9981 :INFO : Bounds 0.495D-01 0.200D+00 0.335D+00 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 4.087 RED 1.005 PRED 0.444 NEXT 0.298 :INFO : DMIXM and Projections 0.495D-01 0.298D+00 :DIRP : |BROYD|= 0.213D-02 |PRATT|= 0.382D-03 ANGLE= 63.1 DEGREES :DIRB : |BROYD|= 0.499D-02 |PRATT|= 0.153D-02 ANGLE= 69.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341490 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234051 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787231 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426657 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.046 0.000 0.000 18.046 partial forces :FOR003: 3.ATOM 87.799 0.000 0.000 -87.799 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.046 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.799 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.046000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.799000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE242:242. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42226E+00 :EFG001: EFG = 0.13606 *10**21 V / m**2 V20 TOT/SRF= 0.11783 0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06803 0.00000 0.00000 -0.06803 0.00000 0.00000 0.00000 -0.06803 0.00000 0.00000 -0.06803 0.00000 0.00000 0.00000 0.13606 0.00000 0.00000 0.13606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24275E+00 :EFG002: EFG = -2.19088 *10**21 V / m**2 V20 TOT/SRF= -1.89735 -0.01045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09544 0.00000 0.00000 1.09544 0.00000 0.00000 0.00000 1.09544 0.00000 0.00000 1.09544 0.00000 0.00000 0.00000 -2.19088 0.00000 0.00000 -2.19088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.11963 *10**21 V / m**2 V20 TOT/SRF= -0.96963 -0.02371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55981 0.00000 0.00000 0.55981 0.00000 0.00000 0.00000 0.55981 0.00000 0.00000 0.55981 0.00000 0.00000 0.00000 -1.11963 0.00000 0.00000 -1.11963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.429 0.000 0.000 99.429 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.693 0.000 0.000 -132.693 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225790E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225790E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879252E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879252E-02 :DEN : DENSITY INTEGRALS = -6085.420926 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52173 -0.45939 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52173 -0.54929 v5,v5c,v5x -1.21407 -0.45939 -0.75468 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00100 0.69808 -0.69708 v5,v5c,v5x 0.00100 0.69808 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990870 -5.0990523 -3.5004771 -3.5004771 -3.4943807 :EIG00006: -3.4943807 -3.4925177 -3.4911819 -2.6568516 -2.6568516 :EIG00011: -2.6566325 -2.6566325 -2.6543532 -2.6540599 -1.2934815 :EIG00016: -1.2932971 -1.2928023 -1.2925304 -1.2922903 -1.2922903 :EIG00021: -1.2919453 -1.2919453 -1.2913756 -1.2913192 -0.3412988 :EIG00026: -0.1914311 0.0509579 0.1601435 0.2194016 0.2194016 :EIG00031: 0.2360948 0.3184967 0.3265738 0.3265738 0.3345378 :EIG00036: 0.3931707 0.4070563 0.4070563 0.4352818 0.5386481 :EIG00041: 0.6561791 0.6796534 0.6796534 0.7231550 0.7354406 :EIG00046: 0.8016813 0.8205666 0.8205666 0.9996707 1.0035240 :EIG00051: 1.0963207 1.1739646 1.1739646 1.2265428 1.2308751 :EIG00056: 1.3162088 1.3191383 1.3191383 1.5212291 1.5212291 :EIG00061: 1.5232407 1.5232407 1.5712316 1.6140975 1.6514088 :EIG00066: 1.6514088 1.6726421 1.7210330 1.7272102 1.8538808 :EIG00071: 1.9640035 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181668 0.243779 2.00000000 :BAN00031: 31 0.222096 0.268544 2.00000000 :BAN00032: 32 0.235605 0.333967 2.00000000 :BAN00033: 33 0.265264 0.333967 2.00000000 :BAN00034: 34 0.273255 0.347903 2.00000000 :BAN00035: 35 0.287573 0.376277 2.00000000 :BAN00036: 36 0.298843 0.393175 1.93043644 :BAN00037: 37 0.338368 0.422747 1.89654866 :BAN00038: 38 0.338778 0.429487 1.87042367 :BAN00039: 39 0.369150 0.524159 0.19716727 :BAN00040: 40 0.369716 0.554562 0.10542396 :BAN00041: 41 0.439652 0.662141 0.00000000 :BAN00042: 42 0.439692 0.679683 0.00000000 :BAN00043: 43 0.601426 0.820665 0.00000000 :BAN00044: 44 0.605646 0.839587 0.00000000 :BAN00045: 45 0.631497 0.911661 0.00000000 Energy to separate low and high energystates: -0.00637 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88740 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48197 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236503 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2521 0.0254 2.1568 4.3520 0.0000 1.3209 1.2601 1.2112 2.4600 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0947 -3.4396 0.0149 -0.5060 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2824 0.1781 0.4141 0.2125 6.2372 0.3245 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.186890 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124091 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3879 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6318 -0.2164 0.0767 -0.2023 9.9194 -1.2921 0.0002 -2.0346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3706 0.1372 1.0562 0.2168 0.0580 0.3043 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.172711 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1368 -4.7851 6.0412 -2.6361 0.0086 -0.2622 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2399 0.1896 0.3352 0.2215 0.0986 0.2557 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.118555 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.319058093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3936658612 = 26.1922356864 sum_i Sigma_oo(i)*n(i)/2= 82.0343227534 *n/2= 82.0113317132 :EORB -0.678784419904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397558976 Ry :2S 001: 2S -59.323989404 Ry :2PP001: 2P* -51.026010015 Ry :2P 001: 2P -50.108603008 Ry :3S 001: 3S -5.989731001 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.148 0.000 0.000 -83.148 :1S 002: 1S -804.518608569 Ry :2S 002: 2S -99.917546907 Ry :2PP002: 2P* -88.775838700 Ry :2P 002: 2P -86.433308624 Ry :3S 002: 3S -11.515532987 Ry :3PP002: 3P* -7.843065339 Ry :3P 002: 3P -7.528818426 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.356 0.000 0.000 44.356 :1S 003: 1S -91.802652429 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061389 0.000000 14883.185107 14889.246496 :RTO002: 2 27.391320 0.000000 31233.453718 31260.845038 :RTO003: 3 71.052292 0.000000 1081.935118 1152.987409 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228756 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2358735 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779351 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341490 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234051 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011791 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004676 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007375 :DIS : CHARGE DISTANCE ( 0.0011791 for atom 1 spin 1) 0.0007948 :BIG check (qbig,qrms,qtot) 0.393D-03 0.599D-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 5.41864 DISTAN 0.0003977 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0006116 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 0.9531 Expected 0.2983 Next 0.2485 All 0.9991 :INFO : Bounds 0.496D-01 0.200D+00 0.402D+00 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 4.054 RED 0.953 PRED 0.298 NEXT 0.249 :INFO : DMIXM and Projections 0.496D-01 0.249D+00 :DIRP : |BROYD|= 0.761D-03 |PRATT|= 0.341D-03 ANGLE= 107.7 DEGREES :DIRB : |BROYD|= 0.269D-02 |PRATT|= 0.153D-02 ANGLE= 96.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5272037 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341867 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234638 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.281 0.000 0.000 16.281 partial forces :FOR003: 3.ATOM 88.337 0.000 0.000 -88.337 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.281 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.337 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.281000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.337000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE243:243. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42227E+00 :EFG001: EFG = 0.11727 *10**21 V / m**2 V20 TOT/SRF= 0.10156 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.05863 0.00000 0.00000 -0.05863 0.00000 0.00000 0.00000 -0.05863 0.00000 0.00000 -0.05863 0.00000 0.00000 0.00000 0.11727 0.00000 0.00000 0.11727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24274E+00 :EFG002: EFG = -2.19580 *10**21 V / m**2 V20 TOT/SRF= -1.90162 -0.01045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09790 0.00000 0.00000 1.09790 0.00000 0.00000 0.00000 1.09790 0.00000 0.00000 1.09790 0.00000 0.00000 0.00000 -2.19580 0.00000 0.00000 -2.19580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43290E+00 :EFG003: EFG = -1.11946 *10**21 V / m**2 V20 TOT/SRF= -0.96948 -0.02373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55973 0.00000 0.00000 0.55973 0.00000 0.00000 0.00000 0.55973 0.00000 0.00000 0.55973 0.00000 0.00000 0.00000 -1.11946 0.00000 0.00000 -1.11946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.072 0.000 0.000 99.072 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.932 0.000 0.000 -132.932 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119879E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119879E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225050E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225050E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879330E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879330E-02 :DEN : DENSITY INTEGRALS = -6085.422157 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52169 -0.45938 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52169 -0.54929 v5,v5c,v5x -1.21407 -0.45938 -0.75469 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00099 0.69806 -0.69708 v5,v5c,v5x 0.00099 0.69806 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991000 -5.0990653 -3.5004958 -3.5004958 -3.4943995 :EIG00006: -3.4943995 -3.4924735 -3.4911377 -2.6568643 -2.6568643 :EIG00011: -2.6566452 -2.6566452 -2.6543652 -2.6540719 -1.2934790 :EIG00016: -1.2932945 -1.2927997 -1.2925278 -1.2922869 -1.2922869 :EIG00021: -1.2919418 -1.2919418 -1.2913715 -1.2913151 -0.3413055 :EIG00026: -0.1914373 0.0509478 0.1601268 0.2194085 0.2194085 :EIG00031: 0.2360753 0.3185137 0.3265785 0.3265785 0.3345600 :EIG00036: 0.3931435 0.4070563 0.4070563 0.4352591 0.5386384 :EIG00041: 0.6561713 0.6796510 0.6796510 0.7231529 0.7354228 :EIG00046: 0.8016794 0.8205499 0.8205499 0.9996632 1.0035083 :EIG00051: 1.0963109 1.1739565 1.1739565 1.2265278 1.2308648 :EIG00056: 1.3162008 1.3191279 1.3191279 1.5212184 1.5212184 :EIG00061: 1.5232239 1.5232239 1.5712206 1.6140922 1.6513983 :EIG00066: 1.6513983 1.6726362 1.7210203 1.7272067 1.8538671 :EIG00071: 1.9639912 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181658 0.243777 2.00000000 :BAN00031: 31 0.222097 0.268547 2.00000000 :BAN00032: 32 0.235604 0.333974 2.00000000 :BAN00033: 33 0.265263 0.333974 2.00000000 :BAN00034: 34 0.273255 0.347919 2.00000000 :BAN00035: 35 0.287577 0.376287 2.00000000 :BAN00036: 36 0.298838 0.393148 1.93044105 :BAN00037: 37 0.338370 0.422746 1.89659326 :BAN00038: 38 0.338772 0.429486 1.87050964 :BAN00039: 39 0.369163 0.524156 0.19704175 :BAN00040: 40 0.369729 0.554552 0.10541430 :BAN00041: 41 0.439654 0.662133 0.00000000 :BAN00042: 42 0.439695 0.679680 0.00000000 :BAN00043: 43 0.601419 0.820656 0.00000000 :BAN00044: 44 0.605640 0.839576 0.00000000 :BAN00045: 45 0.631480 0.911650 0.00000000 Energy to separate low and high energystates: -0.00638 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88739 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236407 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2521 0.0254 2.1568 4.3520 0.0000 1.3207 1.2603 1.2113 2.4597 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0947 -3.4396 0.0149 -0.5060 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2824 0.1781 0.4141 0.2125 6.2371 0.3245 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.206931 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124100 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3879 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6318 -0.2164 0.0767 -0.2023 9.9194 -1.2921 0.0002 -2.0347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3706 0.1372 1.0562 0.2168 0.0580 0.3043 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.172659 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877966 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1368 -4.7851 6.0412 -2.6362 0.0086 -0.2622 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2399 0.1896 0.3352 0.2215 0.0986 0.2557 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.118615 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.319258221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3936658612 = 26.1922356864 sum_i Sigma_oo(i)*n(i)/2= 82.0343227534 *n/2= 82.0113317132 :EORB -0.678784419904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397460599 Ry :2S 001: 2S -59.323944843 Ry :2PP001: 2P* -51.025958685 Ry :2P 001: 2P -50.108552287 Ry :3S 001: 3S -5.989728904 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.866 0.000 0.000 -82.866 :1S 002: 1S -804.518594930 Ry :2S 002: 2S -99.917536675 Ry :2PP002: 2P* -88.775827849 Ry :2P 002: 2P -86.433297846 Ry :3S 002: 3S -11.515529066 Ry :3PP002: 3P* -7.843061441 Ry :3P 002: 3P -7.528814605 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.362 0.000 0.000 44.362 :1S 003: 1S -91.802658654 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061346 0.000000 14883.184274 14889.245619 :RTO002: 2 27.391216 0.000000 31233.454264 31260.845479 :RTO003: 3 71.052820 0.000000 1081.935221 1152.988041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5229856 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357775 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228982 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779661 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5272037 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341867 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234638 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011001 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005167 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007398 :DIS : CHARGE DISTANCE ( 0.0011001 for atom 1 spin 1) 0.0007855 :BIG check (qbig,qrms,qtot) 0.367D-03 0.581D-03 0.786D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41855 DISTAN 0.0004126 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0006205 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 1.0261 Expected 0.2485 Next 0.2425 All 1.0157 :INFO : Bounds 0.488D-01 0.200D+00 0.412D+00 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.017 RED 1.026 PRED 0.249 NEXT 0.243 :INFO : DMIXM and Projections 0.488D-01 0.243D+00 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.345D-03 ANGLE= 112.4 DEGREES :DIRB : |BROYD|= 0.573D-03 |PRATT|= 0.153D-02 ANGLE= 115.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5271644 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341919 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234746 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787513 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.206 0.000 0.000 16.206 partial forces :FOR003: 3.ATOM 88.570 0.000 0.000 -88.570 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.206 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.570 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.206000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.570000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE244:244. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42227E+00 :EFG001: EFG = 0.11558 *10**21 V / m**2 V20 TOT/SRF= 0.10009 0.02231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.05779 0.00000 0.00000 -0.05779 0.00000 0.00000 0.00000 -0.05779 0.00000 0.00000 -0.05779 0.00000 0.00000 0.00000 0.11558 0.00000 0.00000 0.11558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24274E+00 :EFG002: EFG = -2.19754 *10**21 V / m**2 V20 TOT/SRF= -1.90312 -0.01046 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09877 0.00000 0.00000 1.09877 0.00000 0.00000 0.00000 1.09877 0.00000 0.00000 1.09877 0.00000 0.00000 0.00000 -2.19754 0.00000 0.00000 -2.19754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43290E+00 :EFG003: EFG = -1.11941 *10**21 V / m**2 V20 TOT/SRF= -0.96943 -0.02374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55970 0.00000 0.00000 0.55970 0.00000 0.00000 0.00000 0.55970 0.00000 0.00000 0.55970 0.00000 0.00000 0.00000 -1.11941 0.00000 0.00000 -1.11941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.019 0.000 0.000 99.019 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.005 0.000 0.000 -133.005 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119580E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119580E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224783E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224783E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879404E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879404E-02 :DEN : DENSITY INTEGRALS = -6085.423124 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52169 -0.45937 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52169 -0.54929 v5,v5c,v5x -1.21406 -0.45937 -0.75469 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00099 0.69806 -0.69707 v5,v5c,v5x 0.00099 0.69806 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991020 -5.0990673 -3.5004964 -3.5004964 -3.4944000 :EIG00006: -3.4944000 -3.4924689 -3.4911331 -2.6568663 -2.6568663 :EIG00011: -2.6566472 -2.6566472 -2.6543666 -2.6540733 -1.2934713 :EIG00016: -1.2932869 -1.2927920 -1.2925201 -1.2922783 -1.2922783 :EIG00021: -1.2919332 -1.2919332 -1.2913626 -1.2913062 -0.3413050 :EIG00026: -0.1914373 0.0509477 0.1601282 0.2194103 0.2194103 :EIG00031: 0.2360765 0.3185153 0.3265800 0.3265800 0.3345622 :EIG00036: 0.3931425 0.4070571 0.4070571 0.4352592 0.5386375 :EIG00041: 0.6561716 0.6796502 0.6796502 0.7231512 0.7354219 :EIG00046: 0.8016775 0.8205482 0.8205482 0.9996623 1.0035065 :EIG00051: 1.0963092 1.1739563 1.1739563 1.2265245 1.2308643 :EIG00056: 1.3161997 1.3191267 1.3191267 1.5212173 1.5212173 :EIG00061: 1.5232218 1.5232218 1.5712197 1.6140938 1.6513969 :EIG00066: 1.6513969 1.6726339 1.7210200 1.7272073 1.8538654 :EIG00071: 1.9639888 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181659 0.243778 2.00000000 :BAN00031: 31 0.222097 0.268549 2.00000000 :BAN00032: 32 0.235606 0.333976 2.00000000 :BAN00033: 33 0.265265 0.333976 2.00000000 :BAN00034: 34 0.273257 0.347922 2.00000000 :BAN00035: 35 0.287580 0.376289 2.00000000 :BAN00036: 36 0.298838 0.393147 1.93044070 :BAN00037: 37 0.338372 0.422747 1.89659382 :BAN00038: 38 0.338773 0.429487 1.87051223 :BAN00039: 39 0.369165 0.524155 0.19703842 :BAN00040: 40 0.369731 0.554552 0.10541483 :BAN00041: 41 0.439655 0.662133 0.00000000 :BAN00042: 42 0.439695 0.679679 0.00000000 :BAN00043: 43 0.601418 0.820654 0.00000000 :BAN00044: 44 0.605638 0.839574 0.00000000 :BAN00045: 45 0.631478 0.911650 0.00000000 Energy to separate low and high energystates: -0.00638 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88739 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236385 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2520 0.0254 2.1568 4.3519 0.0000 1.3207 1.2603 1.2113 2.4597 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0947 -3.4396 0.0149 -0.5060 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2824 0.1781 0.4141 0.2125 6.2371 0.3245 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.208578 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124100 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3879 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6318 -0.2164 0.0767 -0.2023 9.9194 -1.2921 0.0002 -2.0348 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3706 0.1372 1.0562 0.2168 0.0580 0.3043 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.172429 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877975 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1368 -4.7851 6.0412 -2.6362 0.0086 -0.2622 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2399 0.1896 0.3352 0.2215 0.0986 0.2557 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.118633 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.319082227 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3936658612 = 26.1922356864 sum_i Sigma_oo(i)*n(i)/2= 82.0343227534 *n/2= 82.0113317132 :EORB -0.678784419904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397438216 Ry :2S 001: 2S -59.323936184 Ry :2PP001: 2P* -51.025948352 Ry :2P 001: 2P -50.108542104 Ry :3S 001: 3S -5.989727953 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.816 0.000 0.000 -82.816 :1S 002: 1S -804.518573631 Ry :2S 002: 2S -99.917517808 Ry :2PP002: 2P* -88.775808427 Ry :2P 002: 2P -86.433278492 Ry :3S 002: 3S -11.515519826 Ry :3PP002: 3P* -7.843052336 Ry :3P 002: 3P -7.528805672 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.368 0.000 0.000 44.368 :1S 003: 1S -91.802656678 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061314 0.000000 14883.184157 14889.245471 :RTO002: 2 27.391167 0.000000 31233.454081 31260.845248 :RTO003: 3 71.052899 0.000000 1081.935229 1152.988127 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230119 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357554 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5271644 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341919 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234746 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787513 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005257 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007363 :DIS : CHARGE DISTANCE ( 0.0010857 for atom 1 spin 1) 0.0007826 :BIG check (qbig,qrms,qtot) 0.362D-03 0.577D-03 0.783D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41855 DISTAN 0.0004163 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0006250 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 1.0081 Expected 0.2425 Next 0.2397 All 1.0073 :INFO : Bounds 0.484D-01 0.200D+00 0.417D+00 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 3.981 RED 1.008 PRED 0.243 NEXT 0.240 :INFO : DMIXM and Projections 0.484D-01 0.240D+00 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.342D-03 ANGLE= 87.5 DEGREES :DIRB : |BROYD|= 0.286D-03 |PRATT|= 0.153D-02 ANGLE= 54.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5271681 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234680 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.203 0.000 0.000 16.203 partial forces :FOR003: 3.ATOM 88.637 0.000 0.000 -88.637 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.203 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.637 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.203000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.637000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE245:245. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42227E+00 :EFG001: EFG = 0.11427 *10**21 V / m**2 V20 TOT/SRF= 0.09896 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.05714 0.00000 0.00000 -0.05714 0.00000 0.00000 0.00000 -0.05714 0.00000 0.00000 -0.05714 0.00000 0.00000 0.00000 0.11427 0.00000 0.00000 0.11427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24274E+00 :EFG002: EFG = -2.19625 *10**21 V / m**2 V20 TOT/SRF= -1.90201 -0.01045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09812 0.00000 0.00000 1.09812 0.00000 0.00000 0.00000 1.09812 0.00000 0.00000 1.09812 0.00000 0.00000 0.00000 -2.19625 0.00000 0.00000 -2.19625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43290E+00 :EFG003: EFG = -1.11946 *10**21 V / m**2 V20 TOT/SRF= -0.96948 -0.02372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55973 0.00000 0.00000 0.55973 0.00000 0.00000 0.00000 0.55973 0.00000 0.00000 0.55973 0.00000 0.00000 0.00000 -1.11946 0.00000 0.00000 -1.11946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.150 0.000 0.000 99.150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.954 0.000 0.000 -132.954 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119625E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119625E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224825E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224825E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879269E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879269E-02 :DEN : DENSITY INTEGRALS = -6085.422219 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52169 -0.45937 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02760 0.52169 -0.54929 v5,v5c,v5x -1.21406 -0.45937 -0.75469 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00099 0.69806 -0.69707 v5,v5c,v5x 0.00099 0.69806 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991025 -5.0990678 -3.5004977 -3.5004977 -3.4944014 :EIG00006: -3.4944014 -3.4924679 -3.4911320 -2.6568668 -2.6568668 :EIG00011: -2.6566477 -2.6566477 -2.6543677 -2.6540744 -1.2934798 :EIG00016: -1.2932954 -1.2928006 -1.2925287 -1.2922879 -1.2922879 :EIG00021: -1.2919428 -1.2919428 -1.2913725 -1.2913161 -0.3413075 :EIG00026: -0.1914397 0.0509455 0.1601250 0.2194092 0.2194092 :EIG00031: 0.2360738 0.3185157 0.3265788 0.3265788 0.3345629 :EIG00036: 0.3931406 0.4070557 0.4070557 0.4352572 0.5386347 :EIG00041: 0.6561689 0.6796494 0.6796494 0.7231518 0.7354201 :EIG00046: 0.8016782 0.8205467 0.8205467 0.9996612 1.0035053 :EIG00051: 1.0963090 1.1739548 1.1739548 1.2265244 1.2308614 :EIG00056: 1.3161986 1.3191253 1.3191253 1.5212162 1.5212162 :EIG00061: 1.5232204 1.5232204 1.5712176 1.6140912 1.6513959 :EIG00066: 1.6513959 1.6726346 1.7210181 1.7272054 1.8538641 :EIG00071: 1.9639889 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181656 0.243776 2.00000000 :BAN00031: 31 0.222096 0.268548 2.00000000 :BAN00032: 32 0.235604 0.333975 2.00000000 :BAN00033: 33 0.265263 0.333975 2.00000000 :BAN00034: 34 0.273255 0.347922 2.00000000 :BAN00035: 35 0.287579 0.376288 2.00000000 :BAN00036: 36 0.298836 0.393145 1.93044155 :BAN00037: 37 0.338371 0.422745 1.89659660 :BAN00038: 38 0.338772 0.429485 1.87051704 :BAN00039: 39 0.369165 0.524154 0.19702954 :BAN00040: 40 0.369730 0.554549 0.10541528 :BAN00041: 41 0.439654 0.662130 0.00000000 :BAN00042: 42 0.439695 0.679678 0.00000000 :BAN00043: 43 0.601417 0.820653 0.00000000 :BAN00044: 44 0.605638 0.839573 0.00000000 :BAN00045: 45 0.631478 0.911648 0.00000000 Energy to separate low and high energystates: -0.00638 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88739 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2520 0.0254 2.1568 4.3520 0.0000 1.3207 1.2603 1.2113 2.4597 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0947 -3.4396 0.0149 -0.5060 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2824 0.1781 0.4141 0.2125 6.2371 0.3245 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.209347 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6318 -0.2164 0.0767 -0.2023 9.9194 -1.2921 0.0002 -2.0347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3706 0.1372 1.0562 0.2168 0.0580 0.3043 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.172703 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877972 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1368 -4.7851 6.0412 -2.6362 0.0086 -0.2622 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2399 0.1896 0.3352 0.2215 0.0986 0.2557 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.118621 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.319330005 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3936658612 = 26.1922356864 sum_i Sigma_oo(i)*n(i)/2= 82.0343227534 *n/2= 82.0113317132 :EORB -0.678784419904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397454916 Ry :2S 001: 2S -59.323941812 Ry :2PP001: 2P* -51.025955327 Ry :2P 001: 2P -50.108548961 Ry :3S 001: 3S -5.989728331 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.901 0.000 0.000 -82.901 :1S 002: 1S -804.518588717 Ry :2S 002: 2S -99.917533332 Ry :2PP002: 2P* -88.775824057 Ry :2P 002: 2P -86.433294110 Ry :3S 002: 3S -11.515529673 Ry :3PP002: 3P* -7.843062080 Ry :3P 002: 3P -7.528815301 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.360 0.000 0.000 44.360 :1S 003: 1S -91.802660935 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061328 0.000000 14883.184196 14889.245524 :RTO002: 2 27.391246 0.000000 31233.454332 31260.845578 :RTO003: 3 71.052924 0.000000 1081.935244 1152.988169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230122 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229058 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779722 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5271681 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234680 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010787 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005132 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007400 :DIS : CHARGE DISTANCE ( 0.0010787 for atom 1 spin 1) 0.0007773 :BIG check (qbig,qrms,qtot) 0.360D-03 0.574D-03 0.777D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41850 DISTAN 0.0004165 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0006215 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 0.9974 Expected 0.2397 Next 0.2388 All 0.9946 :INFO : Bounds 0.487D-01 0.200D+00 0.419D+00 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 3.945 RED 0.997 PRED 0.240 NEXT 0.239 :INFO : DMIXM and Projections 0.487D-01 0.239D+00 :DIRP : |BROYD|= 0.767D-04 |PRATT|= 0.341D-03 ANGLE= 95.7 DEGREES :DIRB : |BROYD|= 0.337D-03 |PRATT|= 0.153D-02 ANGLE= 145.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5271916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341917 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787529 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.249 0.000 0.000 16.249 partial forces :FOR003: 3.ATOM 88.594 0.000 0.000 -88.594 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.249 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.594 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.249000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.594000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE246:246. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42226E+00 :EFG001: EFG = 0.11404 *10**21 V / m**2 V20 TOT/SRF= 0.09876 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.05702 0.00000 0.00000 -0.05702 0.00000 0.00000 0.00000 -0.05702 0.00000 0.00000 -0.05702 0.00000 0.00000 0.00000 0.11404 0.00000 0.00000 0.11404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24274E+00 :EFG002: EFG = -2.19672 *10**21 V / m**2 V20 TOT/SRF= -1.90241 -0.01045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09836 0.00000 0.00000 1.09836 0.00000 0.00000 0.00000 1.09836 0.00000 0.00000 1.09836 0.00000 0.00000 0.00000 -2.19672 0.00000 0.00000 -2.19672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43290E+00 :EFG003: EFG = -1.11951 *10**21 V / m**2 V20 TOT/SRF= -0.96952 -0.02372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55976 0.00000 0.00000 0.55976 0.00000 0.00000 0.00000 0.55976 0.00000 0.00000 0.55976 0.00000 0.00000 0.00000 -1.11951 0.00000 0.00000 -1.11951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.054 0.000 0.000 99.054 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.922 0.000 0.000 -132.922 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119671E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224661E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224661E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879275E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879275E-02 :DEN : DENSITY INTEGRALS = -6085.422280 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45938 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52170 -0.54929 v5,v5c,v5x -1.21407 -0.45938 -0.75469 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00099 0.69806 -0.69707 v5,v5c,v5x 0.00099 0.69806 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990970 -5.0990622 -3.5004993 -3.5004993 -3.4944030 :EIG00006: -3.4944030 -3.4924671 -3.4911313 -2.6568611 -2.6568611 :EIG00011: -2.6566421 -2.6566421 -2.6543620 -2.6540687 -1.2934808 :EIG00016: -1.2932964 -1.2928016 -1.2925297 -1.2922887 -1.2922887 :EIG00021: -1.2919437 -1.2919437 -1.2913734 -1.2913169 -0.3413077 :EIG00026: -0.1914395 0.0509466 0.1601226 0.2194088 0.2194088 :EIG00031: 0.2360716 0.3185165 0.3265786 0.3265786 0.3345631 :EIG00036: 0.3931381 0.4070559 0.4070559 0.4352555 0.5386373 :EIG00041: 0.6561693 0.6796505 0.6796505 0.7231539 0.7354193 :EIG00046: 0.8016798 0.8205488 0.8205488 0.9996626 1.0035072 :EIG00051: 1.0963109 1.1739554 1.1739554 1.2265273 1.2308633 :EIG00056: 1.3162000 1.3191265 1.3191265 1.5212175 1.5212175 :EIG00061: 1.5232230 1.5232230 1.5712190 1.6140904 1.6513980 :EIG00066: 1.6513980 1.6726367 1.7210190 1.7272055 1.8538662 :EIG00071: 1.9639908 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181655 0.243776 2.00000000 :BAN00031: 31 0.222096 0.268547 2.00000000 :BAN00032: 32 0.235603 0.333975 2.00000000 :BAN00033: 33 0.265262 0.333975 2.00000000 :BAN00034: 34 0.273254 0.347921 2.00000000 :BAN00035: 35 0.287578 0.376288 2.00000000 :BAN00036: 36 0.298838 0.393142 1.93044289 :BAN00037: 37 0.338369 0.422745 1.89660272 :BAN00038: 38 0.338770 0.429485 1.87052640 :BAN00039: 39 0.369165 0.524155 0.19701647 :BAN00040: 40 0.369730 0.554550 0.10541152 :BAN00041: 41 0.439655 0.662131 0.00000000 :BAN00042: 42 0.439696 0.679679 0.00000000 :BAN00043: 43 0.601419 0.820655 0.00000000 :BAN00044: 44 0.605640 0.839574 0.00000000 :BAN00045: 45 0.631479 0.911649 0.00000000 Energy to separate low and high energystates: -0.00638 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88738 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236399 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2520 0.0254 2.1568 4.3520 0.0000 1.3207 1.2603 1.2113 2.4597 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0947 -3.4396 0.0149 -0.5060 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2824 0.1781 0.4141 0.2125 6.2371 0.3245 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.210115 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124108 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6318 -0.2164 0.0767 -0.2023 9.9194 -1.2921 0.0002 -2.0347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3706 0.1372 1.0562 0.2168 0.0580 0.3043 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.172752 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877965 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1368 -4.7851 6.0412 -2.6362 0.0086 -0.2622 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2399 0.1896 0.3352 0.2215 0.0986 0.2557 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.118611 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.319279049 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3936658612 = 26.1922356864 sum_i Sigma_oo(i)*n(i)/2= 82.0343227534 *n/2= 82.0113317132 :EORB -0.678784419904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397456142 Ry :2S 001: 2S -59.323942032 Ry :2PP001: 2P* -51.025955647 Ry :2P 001: 2P -50.108549271 Ry :3S 001: 3S -5.989729052 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.849 0.000 0.000 -82.849 :1S 002: 1S -804.518589075 Ry :2S 002: 2S -99.917533199 Ry :2PP002: 2P* -88.775823950 Ry :2P 002: 2P -86.433293999 Ry :3S 002: 3S -11.515530643 Ry :3PP002: 3P* -7.843063058 Ry :3P 002: 3P -7.528816300 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.356 0.000 0.000 44.356 :1S 003: 1S -91.802652618 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061347 0.000000 14883.184219 14889.245565 :RTO002: 2 27.391285 0.000000 31233.454231 31260.845516 :RTO003: 3 71.052687 0.000000 1081.935235 1152.987922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5229905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229054 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5271916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341917 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787529 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010927 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005065 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007462 :DIS : CHARGE DISTANCE ( 0.0010927 for atom 1 spin 1) 0.0007818 :BIG check (qbig,qrms,qtot) 0.364D-03 0.578D-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 5.41852 DISTAN 0.0004172 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0006286 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 1.0066 Expected 0.2388 Next 0.2315 All 1.0110 :INFO : Bounds 0.482D-01 0.200D+00 0.432D+00 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 3.912 RED 1.007 PRED 0.239 NEXT 0.231 :INFO : DMIXM and Projections 0.482D-01 0.231D+00 :DIRP : |BROYD|= 0.461D-03 |PRATT|= 0.335D-03 ANGLE= 100.1 DEGREES :DIRB : |BROYD|= 0.217D-02 |PRATT|= 0.153D-02 ANGLE= 146.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273340 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341747 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234077 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787506 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426722 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.205 0.000 0.000 16.205 partial forces :FOR003: 3.ATOM 88.566 0.000 0.000 -88.566 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.205 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.566 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.205000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.566000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE247:247. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42225E+00 :EFG001: EFG = 0.11135 *10**21 V / m**2 V20 TOT/SRF= 0.09644 0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.05568 0.00000 0.00000 -0.05568 0.00000 0.00000 0.00000 -0.05568 0.00000 0.00000 -0.05568 0.00000 0.00000 0.00000 0.11135 0.00000 0.00000 0.11135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24274E+00 :EFG002: EFG = -2.19919 *10**21 V / m**2 V20 TOT/SRF= -1.90456 -0.01044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09960 0.00000 0.00000 1.09960 0.00000 0.00000 0.00000 1.09960 0.00000 0.00000 1.09960 0.00000 0.00000 0.00000 -2.19919 0.00000 0.00000 -2.19919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.11981 *10**21 V / m**2 V20 TOT/SRF= -0.96978 -0.02371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55991 0.00000 0.00000 0.55991 0.00000 0.00000 0.00000 0.55991 0.00000 0.00000 0.55991 0.00000 0.00000 0.00000 -1.11981 0.00000 0.00000 -1.11981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.495 0.000 0.000 98.495 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.698 0.000 0.000 -132.698 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119955E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119955E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223665E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223665E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879226E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879226E-02 :DEN : DENSITY INTEGRALS = -6085.422132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52175 -0.45946 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02755 0.52175 -0.54930 v5,v5c,v5x -1.21414 -0.45946 -0.75468 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00100 0.69808 -0.69708 v5,v5c,v5x 0.00100 0.69808 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990648 -5.0990301 -3.5005113 -3.5005113 -3.4944148 :EIG00006: -3.4944148 -3.4924618 -3.4911260 -2.6568287 -2.6568287 :EIG00011: -2.6566096 -2.6566096 -2.6543299 -2.6540366 -1.2934911 :EIG00016: -1.2933066 -1.2928120 -1.2925401 -1.2922988 -1.2922988 :EIG00021: -1.2919538 -1.2919538 -1.2913835 -1.2913271 -0.3413101 :EIG00026: -0.1914400 0.0509516 0.1601049 0.2194052 0.2194052 :EIG00031: 0.2360552 0.3185213 0.3265760 0.3265760 0.3345644 :EIG00036: 0.3931198 0.4070560 0.4070560 0.4352424 0.5386525 :EIG00041: 0.6561704 0.6796570 0.6796570 0.7231670 0.7354122 :EIG00046: 0.8016901 0.8205608 0.8205608 0.9996702 1.0035174 :EIG00051: 1.0963221 1.1739579 1.1739579 1.2265458 1.2308734 :EIG00056: 1.3162081 1.3191331 1.3191331 1.5212249 1.5212249 :EIG00061: 1.5232379 1.5232379 1.5712259 1.6140832 1.6514101 :EIG00066: 1.6514101 1.6726501 1.7210234 1.7272043 1.8538783 :EIG00071: 1.9640026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181644 0.243771 2.00000000 :BAN00031: 31 0.222097 0.268541 2.00000000 :BAN00032: 32 0.235598 0.333971 2.00000000 :BAN00033: 33 0.265256 0.333971 2.00000000 :BAN00034: 34 0.273248 0.347918 2.00000000 :BAN00035: 35 0.287571 0.376287 2.00000000 :BAN00036: 36 0.298847 0.393124 1.93045234 :BAN00037: 37 0.338358 0.422742 1.89664487 :BAN00038: 38 0.338756 0.429481 1.87059114 :BAN00039: 39 0.369162 0.524160 0.19692459 :BAN00040: 40 0.369728 0.554556 0.10538707 :BAN00041: 41 0.439657 0.662133 0.00000000 :BAN00042: 42 0.439698 0.679686 0.00000000 :BAN00043: 43 0.601429 0.820668 0.00000000 :BAN00044: 44 0.605653 0.839582 0.00000000 :BAN00045: 45 0.631489 0.911650 0.00000000 Energy to separate low and high energystates: -0.00638 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88738 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2521 0.0254 2.1568 4.3520 0.0000 1.3207 1.2605 1.2114 2.4596 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0947 -3.4396 0.0149 -0.5060 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2824 0.1781 0.4141 0.2125 6.2372 0.3245 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.215819 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124107 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6318 -0.2164 0.0767 -0.2023 9.9194 -1.2921 0.0002 -2.0347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3707 0.1372 1.0562 0.2168 0.0580 0.3043 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.173233 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877914 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1368 -4.7851 6.0412 -2.6361 0.0086 -0.2622 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2399 0.1896 0.3352 0.2215 0.0986 0.2557 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.118541 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.319147785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3936658612 = 26.1922356864 sum_i Sigma_oo(i)*n(i)/2= 82.0343227534 *n/2= 82.0113317132 :EORB -0.678784419904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397470551 Ry :2S 001: 2S -59.323945356 Ry :2PP001: 2P* -51.025960158 Ry :2P 001: 2P -50.108553675 Ry :3S 001: 3S -5.989734416 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.554 0.000 0.000 -82.554 :1S 002: 1S -804.518599230 Ry :2S 002: 2S -99.917540539 Ry :2PP002: 2P* -88.775831514 Ry :2P 002: 2P -86.433301536 Ry :3S 002: 3S -11.515541414 Ry :3PP002: 3P* -7.843073823 Ry :3P 002: 3P -7.528827122 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.322 0.000 0.000 44.322 :1S 003: 1S -91.802609771 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061477 0.000000 14883.184355 14889.245831 :RTO002: 2 27.391551 0.000000 31233.453761 31260.845312 :RTO003: 3 71.051326 0.000000 1081.935200 1152.986526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228509 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2358902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229048 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779142 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273340 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341747 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234077 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787506 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011825 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004643 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007918 :DIS : CHARGE DISTANCE ( 0.0011825 for atom 1 spin 1) 0.0008129 :BIG check (qbig,qrms,qtot) 0.394D-03 0.611D-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 5.41864 DISTAN 0.0004253 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0006754 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 1.0473 Expected 0.2315 Next 0.2157 All 1.0720 :INFO : Bounds 0.449D-01 0.200D+00 0.464D+00 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 3.889 RED 1.047 PRED 0.231 NEXT 0.216 :INFO : DMIXM and Projections 0.449D-01 0.216D+00 :DIRP : |BROYD|= 0.314D-04 |PRATT|= 0.317D-03 ANGLE= 125.3 DEGREES :DIRB : |BROYD|= 0.128D-03 |PRATT|= 0.153D-02 ANGLE= 132.1 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341741 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234118 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787508 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.941 0.000 0.000 15.941 partial forces :FOR003: 3.ATOM 88.376 0.000 0.000 -88.376 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.941 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.376 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.941000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.376000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE248:248. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42225E+00 :EFG001: EFG = 0.11118 *10**21 V / m**2 V20 TOT/SRF= 0.09628 0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.05559 0.00000 0.00000 -0.05559 0.00000 0.00000 0.00000 -0.05559 0.00000 0.00000 -0.05559 0.00000 0.00000 0.00000 0.11118 0.00000 0.00000 0.11118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24274E+00 :EFG002: EFG = -2.19932 *10**21 V / m**2 V20 TOT/SRF= -1.90467 -0.01044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09966 0.00000 0.00000 1.09966 0.00000 0.00000 0.00000 1.09966 0.00000 0.00000 1.09966 0.00000 0.00000 0.00000 -2.19932 0.00000 0.00000 -2.19932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.11977 *10**21 V / m**2 V20 TOT/SRF= -0.96975 -0.02371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55989 0.00000 0.00000 0.55989 0.00000 0.00000 0.00000 0.55989 0.00000 0.00000 0.55989 0.00000 0.00000 0.00000 -1.11977 0.00000 0.00000 -1.11977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.484 0.000 0.000 98.484 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.712 0.000 0.000 -132.712 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119952E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119952E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223733E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879227E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879227E-02 :DEN : DENSITY INTEGRALS = -6085.422290 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52175 -0.45946 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02755 0.52175 -0.54930 v5,v5c,v5x -1.21414 -0.45946 -0.75468 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00100 0.69808 -0.69708 v5,v5c,v5x 0.00100 0.69808 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990665 -5.0990317 -3.5005111 -3.5005111 -3.4944147 :EIG00006: -3.4944147 -3.4924615 -3.4911256 -2.6568304 -2.6568304 :EIG00011: -2.6566113 -2.6566113 -2.6543316 -2.6540383 -1.2934889 :EIG00016: -1.2933045 -1.2928098 -1.2925379 -1.2922966 -1.2922966 :EIG00021: -1.2919516 -1.2919516 -1.2913813 -1.2913249 -0.3413099 :EIG00026: -0.1914396 0.0509515 0.1601050 0.2194054 0.2194054 :EIG00031: 0.2360552 0.3185212 0.3265762 0.3265762 0.3345643 :EIG00036: 0.3931198 0.4070561 0.4070561 0.4352424 0.5386526 :EIG00041: 0.6561707 0.6796572 0.6796572 0.7231667 0.7354123 :EIG00046: 0.8016898 0.8205605 0.8205605 0.9996701 1.0035171 :EIG00051: 1.0963217 1.1739578 1.1739578 1.2265456 1.2308735 :EIG00056: 1.3162082 1.3191332 1.3191332 1.5212247 1.5212247 :EIG00061: 1.5232377 1.5232377 1.5712259 1.6140833 1.6514099 :EIG00066: 1.6514099 1.6726497 1.7210234 1.7272043 1.8538780 :EIG00071: 1.9640021 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181644 0.243771 2.00000000 :BAN00031: 31 0.222097 0.268541 2.00000000 :BAN00032: 32 0.235598 0.333971 2.00000000 :BAN00033: 33 0.265256 0.333971 2.00000000 :BAN00034: 34 0.273248 0.347919 2.00000000 :BAN00035: 35 0.287571 0.376287 2.00000000 :BAN00036: 36 0.298847 0.393124 1.93045233 :BAN00037: 37 0.338358 0.422743 1.89664483 :BAN00038: 38 0.338756 0.429481 1.87059110 :BAN00039: 39 0.369162 0.524161 0.19692455 :BAN00040: 40 0.369728 0.554556 0.10538719 :BAN00041: 41 0.439657 0.662133 0.00000000 :BAN00042: 42 0.439698 0.679686 0.00000000 :BAN00043: 43 0.601429 0.820668 0.00000000 :BAN00044: 44 0.605653 0.839582 0.00000000 :BAN00045: 45 0.631489 0.911650 0.00000000 Energy to separate low and high energystates: -0.00638 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88738 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236519 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2521 0.0254 2.1568 4.3520 0.0000 1.3207 1.2605 1.2114 2.4596 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0947 -3.4396 0.0149 -0.5060 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2824 0.1781 0.4141 0.2125 6.2372 0.3245 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.215896 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124105 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6318 -0.2164 0.0767 -0.2023 9.9194 -1.2921 0.0002 -2.0347 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3707 0.1372 1.0562 0.2168 0.0580 0.3043 0.0091 0.3226 :VZZ002: EFG INSIDE SPHERE 2 = -2.173218 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1368 -4.7851 6.0412 -2.6361 0.0086 -0.2622 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2399 0.1896 0.3352 0.2215 0.0986 0.2557 0.0131 0.2589 :VZZ003: EFG INSIDE SPHERE 3 = -1.118543 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.319125015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3936658612 = 26.1922356864 sum_i Sigma_oo(i)*n(i)/2= 82.0343227534 *n/2= 82.0113317132 :EORB -0.678784419904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397467160 Ry :2S 001: 2S -59.323943531 Ry :2PP001: 2P* -51.025958129 Ry :2P 001: 2P -50.108551664 Ry :3S 001: 3S -5.989734151 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.543 0.000 0.000 -82.543 :1S 002: 1S -804.518595707 Ry :2S 002: 2S -99.917537322 Ry :2PP002: 2P* -88.775828238 Ry :2P 002: 2P -86.433298268 Ry :3S 002: 3S -11.515539067 Ry :3PP002: 3P* -7.843071494 Ry :3P 002: 3P -7.528824811 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.323 0.000 0.000 44.323 :1S 003: 1S -91.802613329 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061479 0.000000 14883.184331 14889.245810 :RTO002: 2 27.391521 0.000000 31233.453742 31260.845263 :RTO003: 3 71.051399 0.000000 1081.935207 1152.986606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228544 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2358892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229027 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2341741 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234118 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787508 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004695 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007906 :DIS : CHARGE DISTANCE ( 0.0011828 for atom 1 spin 1) 0.0008143 :BIG check (qbig,qrms,qtot) 0.394D-03 0.612D-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 5.41864 DISTAN 0.0004264 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0006771 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 1.0025 Expected 0.2157 Next 0.2227 All 1.0025 :INFO : Bounds 0.448D-01 0.200D+00 0.449D+00 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 4.158 RED 1.002 PRED 0.216 NEXT 0.223 :INFO : DMIXM and Projections 0.448D-01 0.223D+00 :DIRP : |BROYD|= 0.538D-02 |PRATT|= 0.339D-03 ANGLE= 33.1 DEGREES :DIRB : |BROYD|= 0.286D-01 |PRATT|= 0.153D-02 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5272300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343436 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234576 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785838 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.941 0.000 0.000 15.941 partial forces :FOR003: 3.ATOM 88.389 0.000 0.000 -88.389 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.941 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.389 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.941000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.389000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE249:249. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42252E+00 :EFG001: EFG = 0.19781 *10**21 V / m**2 V20 TOT/SRF= 0.17131 0.02262 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09890 0.00000 0.00000 -0.09890 0.00000 0.00000 0.00000 -0.09890 0.00000 0.00000 -0.09890 0.00000 0.00000 0.00000 0.19781 0.00000 0.00000 0.19781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.17252 *10**21 V / m**2 V20 TOT/SRF= -1.88146 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08626 0.00000 0.00000 1.08626 0.00000 0.00000 0.00000 1.08626 0.00000 0.00000 1.08626 0.00000 0.00000 0.00000 -2.17252 0.00000 0.00000 -2.17252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43278E+00 :EFG003: EFG = -1.12052 *10**21 V / m**2 V20 TOT/SRF= -0.97040 -0.02395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56026 0.00000 0.00000 0.56026 0.00000 0.00000 0.00000 0.56026 0.00000 0.00000 0.56026 0.00000 0.00000 0.00000 -1.12052 0.00000 0.00000 -1.12052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.940 0.000 0.000 101.940 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.915 0.000 0.000 -133.915 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120602E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120602E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228564E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882711E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882711E-02 :DEN : DENSITY INTEGRALS = -6085.423082 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52142 -0.45882 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02783 0.52142 -0.54925 v5,v5c,v5x -1.21366 -0.45882 -0.75484 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00098 0.69806 -0.69708 v5,v5c,v5x 0.00098 0.69806 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991731 -5.0991384 -3.5002517 -3.5002517 -3.4941554 :EIG00006: -3.4941554 -3.4924230 -3.4910873 -2.6569332 -2.6569332 :EIG00011: -2.6567141 -2.6567141 -2.6544209 -2.6541275 -1.2935356 :EIG00016: -1.2933512 -1.2928568 -1.2925849 -1.2923378 -1.2923378 :EIG00021: -1.2919929 -1.2919929 -1.2914192 -1.2913628 -0.3412339 :EIG00026: -0.1913951 0.0509893 0.1603793 0.2195274 0.2195274 :EIG00031: 0.2363396 0.3185873 0.3266827 0.3266827 0.3346650 :EIG00036: 0.3934455 0.4071360 0.4071360 0.4355110 0.5385889 :EIG00041: 0.6562051 0.6796574 0.6796574 0.7231334 0.7355662 :EIG00046: 0.8016738 0.8205392 0.8205392 0.9996835 1.0035232 :EIG00051: 1.0963173 1.1740120 1.1740120 1.2264449 1.2308493 :EIG00056: 1.3161825 1.3191358 1.3191358 1.5212352 1.5212352 :EIG00061: 1.5231859 1.5231859 1.5712371 1.6142154 1.6513798 :EIG00066: 1.6513798 1.6726165 1.7210759 1.7272850 1.8538672 :EIG00071: 1.9639957 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181832 0.243916 2.00000000 :BAN00031: 31 0.222175 0.268710 2.00000000 :BAN00032: 32 0.235728 0.334095 2.00000000 :BAN00033: 33 0.265408 0.334095 2.00000000 :BAN00034: 34 0.273409 0.348052 2.00000000 :BAN00035: 35 0.287749 0.376383 2.00000000 :BAN00036: 36 0.298854 0.393450 1.93037002 :BAN00037: 37 0.338588 0.422841 1.89615511 :BAN00038: 38 0.339014 0.429591 1.86982103 :BAN00039: 39 0.369292 0.524201 0.19797214 :BAN00040: 40 0.369856 0.554584 0.10568170 :BAN00041: 41 0.439757 0.662166 0.00000000 :BAN00042: 42 0.439796 0.679687 0.00000000 :BAN00043: 43 0.601424 0.820627 0.00000000 :BAN00044: 44 0.605618 0.839589 0.00000000 :BAN00045: 45 0.631503 0.911708 0.00000000 Energy to separate low and high energystates: -0.00634 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88757 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234963 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2508 0.0254 2.1568 4.3518 0.0000 1.3208 1.2589 1.2110 2.4601 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1615 -0.2514 6.0946 -3.4395 0.0149 -0.5061 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2824 0.1782 0.4141 0.2126 6.2359 0.3247 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.142178 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6318 -0.2164 0.0767 -0.2022 9.9194 -1.2921 0.0002 -2.0354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3706 0.1374 1.0565 0.2169 0.0580 0.3045 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.166836 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878395 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1369 -4.7851 6.0413 -2.6362 0.0086 -0.2621 0.0015 -0.4340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2400 0.1897 0.3354 0.2217 0.0986 0.2559 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.119411 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.315777150 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3936658612 = 26.1922356864 sum_i Sigma_oo(i)*n(i)/2= 82.0343227534 *n/2= 82.0113317132 :EORB -0.678784419904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397282220 Ry :2S 001: 2S -59.323835242 Ry :2PP001: 2P* -51.025842249 Ry :2P 001: 2P -50.108436417 Ry :3S 001: 3S -5.989555592 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.812 0.000 0.000 -84.812 :1S 002: 1S -804.518892880 Ry :2S 002: 2S -99.917752482 Ry :2PP002: 2P* -88.776057348 Ry :2P 002: 2P -86.433525617 Ry :3S 002: 3S -11.515594731 Ry :3PP002: 3P* -7.843125521 Ry :3P 002: 3P -7.528876227 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.657 0.000 0.000 44.657 :1S 003: 1S -91.802572343 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060032 0.000000 14883.184533 14889.244566 :RTO002: 2 27.391792 0.000000 31233.456831 31260.848622 :RTO003: 3 71.055757 0.000000 1081.934170 1152.989927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343329 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231803 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783951 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5272300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343436 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234576 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785838 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001747 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003741 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002267 :DIS : CHARGE DISTANCE ( 0.0003741 for atom 2 spin 1) 0.0002585 :BIG check (qbig,qrms,qtot) 0.125D-03 0.192D-03 0.259D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41933 DISTAN 0.0002279 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0001183 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 0.3977 Expected 0.2227 Next 0.9901 All 0.2025 :INFO : Bounds 0.897D-01 0.200D+00 0.101D+00 0.897D-01 :DIRM : MEMORY 8/8 RESCALE 3.797 RED 0.398 PRED 0.223 NEXT 0.990 :INFO : DMIXM and Projections 0.897D-01 0.990D+00 :DIRP : |BROYD|= 0.533D-03 |PRATT|= 0.331D-03 ANGLE= 8.8 DEGREES :DIRB : |BROYD|= 0.955D-03 |PRATT|= 0.619D-03 ANGLE= 26.5 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234089 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426392 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.128 0.000 0.000 17.128 partial forces :FOR003: 3.ATOM 89.258 0.000 0.000 -89.258 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.128 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.258 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.128000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.258000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE250:250. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42254E+00 :EFG001: EFG = 0.19843 *10**21 V / m**2 V20 TOT/SRF= 0.17184 0.02257 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09921 0.00000 0.00000 -0.09921 0.00000 0.00000 0.00000 -0.09921 0.00000 0.00000 -0.09921 0.00000 0.00000 0.00000 0.19843 0.00000 0.00000 0.19843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.17218 *10**21 V / m**2 V20 TOT/SRF= -1.88116 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08609 0.00000 0.00000 1.08609 0.00000 0.00000 0.00000 1.08609 0.00000 0.00000 1.08609 0.00000 0.00000 0.00000 -2.17218 0.00000 0.00000 -2.17218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12103 *10**21 V / m**2 V20 TOT/SRF= -0.97084 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56051 0.00000 0.00000 0.56051 0.00000 0.00000 0.00000 0.56051 0.00000 0.00000 0.56051 0.00000 0.00000 0.00000 -1.12103 0.00000 0.00000 -1.12103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.912 0.000 0.000 101.912 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.916 0.000 0.000 -133.916 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121176E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228086E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228086E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883095E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883095E-02 :DEN : DENSITY INTEGRALS = -6085.424604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52143 -0.45886 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02783 0.52143 -0.54926 v5,v5c,v5x -1.21370 -0.45886 -0.75484 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00099 0.69808 -0.69709 v5,v5c,v5x 0.00099 0.69808 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991696 -5.0991349 -3.5002429 -3.5002429 -3.4941465 :EIG00006: -3.4941465 -3.4923928 -3.4910571 -2.6569305 -2.6569305 :EIG00011: -2.6567113 -2.6567113 -2.6544167 -2.6541234 -1.2935233 :EIG00016: -1.2933389 -1.2928447 -1.2925729 -1.2923255 -1.2923255 :EIG00021: -1.2919805 -1.2919805 -1.2914067 -1.2913503 -0.3412204 :EIG00026: -0.1913813 0.0510008 0.1603884 0.2195471 0.2195471 :EIG00031: 0.2363473 0.3186110 0.3267010 0.3267010 0.3346914 :EIG00036: 0.3934529 0.4071525 0.4071525 0.4355175 0.5386016 :EIG00041: 0.6562168 0.6796729 0.6796729 0.7231500 0.7355760 :EIG00046: 0.8016935 0.8205496 0.8205496 0.9996974 1.0035334 :EIG00051: 1.0963327 1.1740258 1.1740258 1.2264571 1.2308606 :EIG00056: 1.3161967 1.3191486 1.3191486 1.5212480 1.5212480 :EIG00061: 1.5231969 1.5231969 1.5712494 1.6142287 1.6513934 :EIG00066: 1.6513934 1.6726337 1.7210883 1.7273006 1.8538791 :EIG00071: 1.9640110 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181844 0.243932 2.00000000 :BAN00031: 31 0.222193 0.268727 2.00000000 :BAN00032: 32 0.235744 0.334115 2.00000000 :BAN00033: 33 0.265423 0.334115 2.00000000 :BAN00034: 34 0.273426 0.348074 2.00000000 :BAN00035: 35 0.287766 0.376402 2.00000000 :BAN00036: 36 0.298868 0.393457 1.93037087 :BAN00037: 37 0.338605 0.422856 1.89617216 :BAN00038: 38 0.339028 0.429607 1.86985481 :BAN00039: 39 0.369313 0.524218 0.19792365 :BAN00040: 40 0.369878 0.554597 0.10567851 :BAN00041: 41 0.439773 0.662178 0.00000000 :BAN00042: 42 0.439813 0.679702 0.00000000 :BAN00043: 43 0.601438 0.820641 0.00000000 :BAN00044: 44 0.605632 0.839601 0.00000000 :BAN00045: 45 0.631514 0.911721 0.00000000 Energy to separate low and high energystates: -0.00633 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88759 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2511 0.0254 2.1570 4.3517 0.0000 1.3184 1.2589 1.2157 2.4582 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2512 6.0942 -3.4396 0.0151 -0.5030 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1779 0.4145 0.2125 6.2361 0.3247 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.345122 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6351 -0.2162 0.0757 -0.2026 9.9193 -1.2921 0.0002 -2.0393 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3674 0.1378 1.0574 0.2170 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.185061 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878409 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7876 6.0413 -2.6362 0.0087 -0.2618 0.0015 -0.4341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1894 0.3354 0.2221 0.0986 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117402 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.313619580 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3398461895 = 26.1856107649 sum_i Sigma_oo(i)*n(i)/2= 81.9928383532 *n/2= 82.0444543325 :EORB -0.691564702068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397286419 Ry :2S 001: 2S -59.323832572 Ry :2PP001: 2P* -51.025840527 Ry :2P 001: 2P -50.108434601 Ry :3S 001: 3S -5.989539894 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.870 0.000 0.000 -84.870 :1S 002: 1S -804.518881466 Ry :2S 002: 2S -99.917733271 Ry :2PP002: 2P* -88.776038884 Ry :2P 002: 2P -86.433507060 Ry :3S 002: 3S -11.515582216 Ry :3PP002: 3P* -7.843113177 Ry :3P 002: 3P -7.528864082 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.680 0.000 0.000 44.680 :1S 003: 1S -91.802574577 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059465 0.000000 14883.185043 14889.244509 :RTO002: 2 27.393923 0.000000 31233.455823 31260.849747 :RTO003: 3 71.055708 0.000000 1081.934108 1152.989816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240639 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346343 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234089 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004206 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001937 :DIS : CHARGE DISTANCE ( 0.0009945 for atom 1 spin 1) 0.0005363 :BIG check (qbig,qrms,qtot) 0.331D-03 0.448D-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 5.41969 DISTAN 0.0001791 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0003077 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 1.9212 Expected 0.9901 Next 0.3790 All 2.2318 :INFO : Bounds 0.448D-01 0.200D+00 0.264D+00 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 3.837 RED 1.921 PRED 0.990 NEXT 0.379 :INFO : DMIXM and Projections 0.448D-01 0.379D+00 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.131D-03 ANGLE= 56.2 DEGREES :DIRB : |BROYD|= 0.725D-03 |PRATT|= 0.693D-03 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274359 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233841 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437926 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.042 0.000 0.000 17.042 partial forces :FOR003: 3.ATOM 89.236 0.000 0.000 -89.236 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.042 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.236 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.042000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.236000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE251:251. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.20130 *10**21 V / m**2 V20 TOT/SRF= 0.17433 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10065 0.00000 0.00000 -0.10065 0.00000 0.00000 0.00000 -0.10065 0.00000 0.00000 -0.10065 0.00000 0.00000 0.00000 0.20130 0.00000 0.00000 0.20130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.17311 *10**21 V / m**2 V20 TOT/SRF= -1.88196 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08655 0.00000 0.00000 1.08655 0.00000 0.00000 0.00000 1.08655 0.00000 0.00000 1.08655 0.00000 0.00000 0.00000 -2.17311 0.00000 0.00000 -2.17311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43280E+00 :EFG003: EFG = -1.12113 *10**21 V / m**2 V20 TOT/SRF= -0.97093 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56057 0.00000 0.00000 0.56057 0.00000 0.00000 0.00000 0.56057 0.00000 0.00000 0.56057 0.00000 0.00000 0.00000 -1.12113 0.00000 0.00000 -1.12113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.681 0.000 0.000 101.681 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.782 0.000 0.000 -133.782 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121211E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121211E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227583E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227583E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883035E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883035E-02 :DEN : DENSITY INTEGRALS = -6085.424495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52145 -0.45887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52145 -0.54926 v5,v5c,v5x -1.21371 -0.45887 -0.75484 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00099 0.69808 -0.69709 v5,v5c,v5x 0.00099 0.69808 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991530 -5.0991183 -3.5002309 -3.5002309 -3.4941344 :EIG00006: -3.4941344 -3.4923917 -3.4910560 -2.6569132 -2.6569132 :EIG00011: -2.6566941 -2.6566941 -2.6543997 -2.6541064 -1.2935387 :EIG00016: -1.2933543 -1.2928602 -1.2925883 -1.2923406 -1.2923406 :EIG00021: -1.2919956 -1.2919956 -1.2914218 -1.2913654 -0.3412240 :EIG00026: -0.1913853 0.0510032 0.1603899 0.2195472 0.2195472 :EIG00031: 0.2363548 0.3186137 0.3267015 0.3267015 0.3346925 :EIG00036: 0.3934626 0.4071532 0.4071532 0.4355298 0.5386050 :EIG00041: 0.6562143 0.6796740 0.6796740 0.7231538 0.7355780 :EIG00046: 0.8016930 0.8205548 0.8205548 0.9996997 1.0035390 :EIG00051: 1.0963369 1.1740253 1.1740253 1.2264624 1.2308625 :EIG00056: 1.3161959 1.3191493 1.3191493 1.5212498 1.5212498 :EIG00061: 1.5232026 1.5232026 1.5712507 1.6142248 1.6513974 :EIG00066: 1.6513974 1.6726365 1.7210928 1.7272971 1.8538838 :EIG00071: 1.9640155 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181843 0.243933 2.00000000 :BAN00031: 31 0.222193 0.268730 2.00000000 :BAN00032: 32 0.235743 0.334116 2.00000000 :BAN00033: 33 0.265423 0.334116 2.00000000 :BAN00034: 34 0.273428 0.348076 2.00000000 :BAN00035: 35 0.287770 0.376402 2.00000000 :BAN00036: 36 0.298873 0.393467 1.93037319 :BAN00037: 37 0.338608 0.422855 1.89616310 :BAN00038: 38 0.339033 0.429605 1.86983756 :BAN00039: 39 0.369317 0.524220 0.19794060 :BAN00040: 40 0.369881 0.554599 0.10568556 :BAN00041: 41 0.439780 0.662176 0.00000000 :BAN00042: 42 0.439820 0.679703 0.00000000 :BAN00043: 43 0.601443 0.820644 0.00000000 :BAN00044: 44 0.605637 0.839603 0.00000000 :BAN00045: 45 0.631521 0.911721 0.00000000 Energy to separate low and high energystates: -0.00633 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88759 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2511 0.0254 2.1570 4.3517 0.0000 1.3184 1.2589 1.2157 2.4582 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2513 6.0942 -3.4396 0.0151 -0.5030 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1779 0.4145 0.2125 6.2360 0.3247 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.341910 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124292 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6351 -0.2162 0.0757 -0.2026 9.9194 -1.2921 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3674 0.1378 1.0574 0.2170 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.185088 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878400 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7876 6.0413 -2.6362 0.0087 -0.2618 0.0015 -0.4341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1894 0.3354 0.2221 0.0986 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117390 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.313507933 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3398461895 = 26.1856107649 sum_i Sigma_oo(i)*n(i)/2= 81.9928383532 *n/2= 82.0444543325 :EORB -0.691564702068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397273847 Ry :2S 001: 2S -59.323815908 Ry :2PP001: 2P* -51.025824186 Ry :2P 001: 2P -50.108418233 Ry :3S 001: 3S -5.989530692 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.741 0.000 0.000 -84.741 :1S 002: 1S -804.518904378 Ry :2S 002: 2S -99.917754198 Ry :2PP002: 2P* -88.776060160 Ry :2P 002: 2P -86.433528293 Ry :3S 002: 3S -11.515598380 Ry :3PP002: 3P* -7.843129226 Ry :3P 002: 3P -7.528880014 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.657 0.000 0.000 44.657 :1S 003: 1S -91.802543378 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059516 0.000000 14883.184872 14889.244389 :RTO002: 2 27.394182 0.000000 31233.455917 31260.850098 :RTO003: 3 71.054992 0.000000 1081.934065 1152.989057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274359 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233841 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003844 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002275 :DIS : CHARGE DISTANCE ( 0.0009144 for atom 1 spin 1) 0.0005088 :BIG check (qbig,qrms,qtot) 0.305D-03 0.415D-03 0.509D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41967 DISTAN 0.0001747 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0002889 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 0.9575 Expected 0.3790 Next 0.4029 All 0.9404 :INFO : Bounds 0.477D-01 0.200D+00 0.248D+00 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 3.849 RED 0.957 PRED 0.379 NEXT 0.403 :INFO : DMIXM and Projections 0.477D-01 0.403D+00 :DIRP : |BROYD|= 0.361D-04 |PRATT|= 0.137D-03 ANGLE= 67.8 DEGREES :DIRB : |BROYD|= 0.147D-03 |PRATT|= 0.693D-03 ANGLE= 124.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343426 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233862 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437917 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.940 0.000 0.000 16.940 partial forces :FOR003: 3.ATOM 89.125 0.000 0.000 -89.125 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.940 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.125 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.940000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.125000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE252:252. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.20019 *10**21 V / m**2 V20 TOT/SRF= 0.17337 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10010 0.00000 0.00000 -0.10010 0.00000 0.00000 0.00000 -0.10010 0.00000 0.00000 -0.10010 0.00000 0.00000 0.00000 0.20019 0.00000 0.00000 0.20019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.17312 *10**21 V / m**2 V20 TOT/SRF= -1.88198 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08656 0.00000 0.00000 1.08656 0.00000 0.00000 0.00000 1.08656 0.00000 0.00000 1.08656 0.00000 0.00000 0.00000 -2.17312 0.00000 0.00000 -2.17312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43280E+00 :EFG003: EFG = -1.12115 *10**21 V / m**2 V20 TOT/SRF= -0.97094 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56057 0.00000 0.00000 0.56057 0.00000 0.00000 0.00000 0.56057 0.00000 0.00000 0.56057 0.00000 0.00000 0.00000 -1.12115 0.00000 0.00000 -1.12115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.692 0.000 0.000 101.692 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.807 0.000 0.000 -133.807 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121181E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121181E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227593E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227593E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883073E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883073E-02 :DEN : DENSITY INTEGRALS = -6085.424596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52144 -0.45887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52144 -0.54926 v5,v5c,v5x -1.21371 -0.45887 -0.75484 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00099 0.69808 -0.69709 v5,v5c,v5x 0.00099 0.69808 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991549 -5.0991201 -3.5002331 -3.5002331 -3.4941366 :EIG00006: -3.4941366 -3.4923882 -3.4910525 -2.6569152 -2.6569152 :EIG00011: -2.6566960 -2.6566960 -2.6544015 -2.6541082 -1.2935365 :EIG00016: -1.2933521 -1.2928580 -1.2925861 -1.2923384 -1.2923384 :EIG00021: -1.2919934 -1.2919934 -1.2914195 -1.2913632 -0.3412231 :EIG00026: -0.1913843 0.0510032 0.1603894 0.2195486 0.2195486 :EIG00031: 0.2363532 0.3186155 0.3267026 0.3267026 0.3346948 :EIG00036: 0.3934603 0.4071540 0.4071540 0.4355273 0.5386050 :EIG00041: 0.6562150 0.6796747 0.6796747 0.7231543 0.7355775 :EIG00046: 0.8016943 0.8205541 0.8205541 0.9997000 1.0035383 :EIG00051: 1.0963369 1.1740260 1.1740260 1.2264619 1.2308626 :EIG00056: 1.3161966 1.3191496 1.3191496 1.5212499 1.5212499 :EIG00061: 1.5232019 1.5232019 1.5712509 1.6142259 1.6513973 :EIG00066: 1.6513973 1.6726371 1.7210924 1.7272984 1.8538834 :EIG00071: 1.9640154 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181843 0.243934 2.00000000 :BAN00031: 31 0.222194 0.268731 2.00000000 :BAN00032: 32 0.235744 0.334117 2.00000000 :BAN00033: 33 0.265424 0.334117 2.00000000 :BAN00034: 34 0.273428 0.348078 2.00000000 :BAN00035: 35 0.287771 0.376403 2.00000000 :BAN00036: 36 0.298873 0.393465 1.93037299 :BAN00037: 37 0.338609 0.422856 1.89616766 :BAN00038: 38 0.339033 0.429606 1.86984649 :BAN00039: 39 0.369318 0.524221 0.19792918 :BAN00040: 40 0.369883 0.554599 0.10568368 :BAN00041: 41 0.439781 0.662176 0.00000000 :BAN00042: 42 0.439820 0.679704 0.00000000 :BAN00043: 43 0.601443 0.820644 0.00000000 :BAN00044: 44 0.605637 0.839603 0.00000000 :BAN00045: 45 0.631520 0.911722 0.00000000 Energy to separate low and high energystates: -0.00633 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88759 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2511 0.0254 2.1570 4.3517 0.0000 1.3184 1.2589 1.2157 2.4581 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2513 6.0942 -3.4396 0.0151 -0.5030 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1779 0.4145 0.2125 6.2360 0.3247 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.343639 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124289 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6351 -0.2162 0.0757 -0.2026 9.9194 -1.2921 0.0002 -2.0393 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3674 0.1378 1.0574 0.2170 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.185091 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878403 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7876 6.0413 -2.6362 0.0087 -0.2618 0.0015 -0.4341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1894 0.3354 0.2221 0.0986 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117396 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.313484399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3398461895 = 26.1856107649 sum_i Sigma_oo(i)*n(i)/2= 81.9928383532 *n/2= 82.0444543325 :EORB -0.691564702068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397272253 Ry :2S 001: 2S -59.323816539 Ry :2PP001: 2P* -51.025824569 Ry :2P 001: 2P -50.108418637 Ry :3S 001: 3S -5.989531108 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.749 0.000 0.000 -84.749 :1S 002: 1S -804.518901820 Ry :2S 002: 2S -99.917751293 Ry :2PP002: 2P* -88.776057279 Ry :2P 002: 2P -86.433525409 Ry :3S 002: 3S -11.515596094 Ry :3PP002: 3P* -7.843126956 Ry :3P 002: 3P -7.528877759 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.661 0.000 0.000 44.661 :1S 003: 1S -91.802546475 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059505 0.000000 14883.184894 14889.244399 :RTO002: 2 27.394155 0.000000 31233.455882 31260.850037 :RTO003: 3 71.055075 0.000000 1081.934068 1152.989143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346014 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784026 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343426 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233862 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009258 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003873 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002229 :DIS : CHARGE DISTANCE ( 0.0009258 for atom 1 spin 1) 0.0005120 :BIG check (qbig,qrms,qtot) 0.309D-03 0.420D-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 5.41969 DISTAN 0.0001738 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0002920 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 1.0026 Expected 0.4029 Next 0.3851 All 1.0099 :INFO : Bounds 0.472D-01 0.200D+00 0.260D+00 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 3.868 RED 1.003 PRED 0.403 NEXT 0.385 :INFO : DMIXM and Projections 0.472D-01 0.385D+00 :DIRP : |BROYD|= 0.365D-03 |PRATT|= 0.135D-03 ANGLE= 63.5 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.693D-03 ANGLE= 122.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274029 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233998 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785474 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437917 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.943 0.000 0.000 16.943 partial forces :FOR003: 3.ATOM 89.146 0.000 0.000 -89.146 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.943 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.146 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.943000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.146000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE253:253. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.18907 *10**21 V / m**2 V20 TOT/SRF= 0.16374 0.02251 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09453 0.00000 0.00000 -0.09453 0.00000 0.00000 0.00000 -0.09453 0.00000 0.00000 -0.09453 0.00000 0.00000 0.00000 0.18907 0.00000 0.00000 0.18907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24282E+00 :EFG002: EFG = -2.17351 *10**21 V / m**2 V20 TOT/SRF= -1.88232 -0.01064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08676 0.00000 0.00000 1.08676 0.00000 0.00000 0.00000 1.08676 0.00000 0.00000 1.08676 0.00000 0.00000 0.00000 -2.17351 0.00000 0.00000 -2.17351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12135 *10**21 V / m**2 V20 TOT/SRF= -0.97112 -0.02397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56067 0.00000 0.00000 0.56067 0.00000 0.00000 0.00000 0.56067 0.00000 0.00000 0.56067 0.00000 0.00000 0.00000 -1.12135 0.00000 0.00000 -1.12135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.667 0.000 0.000 101.667 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.008 0.000 0.000 -134.008 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120880E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120880E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227590E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227590E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883438E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883438E-02 :DEN : DENSITY INTEGRALS = -6085.425274 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52142 -0.45889 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02783 0.52142 -0.54926 v5,v5c,v5x -1.21374 -0.45889 -0.75485 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00100 0.69808 -0.69708 v5,v5c,v5x 0.00100 0.69808 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991661 -5.0991314 -3.5002563 -3.5002563 -3.4941599 :EIG00006: -3.4941599 -3.4923535 -3.4910177 -2.6569270 -2.6569270 :EIG00011: -2.6567079 -2.6567079 -2.6544120 -2.6541186 -1.2935213 :EIG00016: -1.2933369 -1.2928429 -1.2925710 -1.2923233 -1.2923233 :EIG00021: -1.2919783 -1.2919783 -1.2914043 -1.2913479 -0.3412149 :EIG00026: -0.1913749 0.0510033 0.1603805 0.2195603 0.2195603 :EIG00031: 0.2363333 0.3186334 0.3267126 0.3267126 0.3347177 :EIG00036: 0.3934348 0.4071616 0.4071616 0.4354997 0.5386069 :EIG00041: 0.6562210 0.6796815 0.6796815 0.7231611 0.7355707 :EIG00046: 0.8017079 0.8205487 0.8205487 0.9997035 1.0035332 :EIG00051: 1.0963386 1.1740315 1.1740315 1.2264595 1.2308642 :EIG00056: 1.3162034 1.3191526 1.3191526 1.5212520 1.5212520 :EIG00061: 1.5231968 1.5231968 1.5712530 1.6142344 1.6513979 :EIG00066: 1.6513979 1.6726443 1.7210881 1.7273103 1.8538819 :EIG00071: 1.9640160 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181843 0.243938 2.00000000 :BAN00031: 31 0.222203 0.268735 2.00000000 :BAN00032: 32 0.235752 0.334128 2.00000000 :BAN00033: 33 0.265430 0.334128 2.00000000 :BAN00034: 34 0.273433 0.348093 2.00000000 :BAN00035: 35 0.287775 0.376418 2.00000000 :BAN00036: 36 0.298875 0.393439 1.93037005 :BAN00037: 37 0.338610 0.422865 1.89621532 :BAN00038: 38 0.339027 0.429615 1.86993966 :BAN00039: 39 0.369329 0.524226 0.19779940 :BAN00040: 40 0.369893 0.554600 0.10565996 :BAN00041: 41 0.439781 0.662182 0.00000000 :BAN00042: 42 0.439821 0.679711 0.00000000 :BAN00043: 43 0.601443 0.820647 0.00000000 :BAN00044: 44 0.605639 0.839604 0.00000000 :BAN00045: 45 0.631512 0.911724 0.00000000 Energy to separate low and high energystates: -0.00632 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88758 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2511 0.0254 2.1570 4.3517 0.0000 1.3183 1.2591 1.2158 2.4580 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2512 6.0942 -3.4396 0.0151 -0.5030 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1779 0.4145 0.2126 6.2361 0.3247 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.361443 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6351 -0.2162 0.0757 -0.2026 9.9193 -1.2921 0.0002 -2.0394 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3674 0.1378 1.0574 0.2170 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.185183 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878416 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7876 6.0413 -2.6362 0.0087 -0.2618 0.0015 -0.4341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1894 0.3354 0.2221 0.0986 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117440 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.313314527 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3398461895 = 26.1856107649 sum_i Sigma_oo(i)*n(i)/2= 81.9928383532 *n/2= 82.0444543325 :EORB -0.691564702068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397254925 Ry :2S 001: 2S -59.323821112 Ry :2PP001: 2P* -51.025826643 Ry :2P 001: 2P -50.108420927 Ry :3S 001: 3S -5.989536212 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.755 0.000 0.000 -84.755 :1S 002: 1S -804.518889676 Ry :2S 002: 2S -99.917733956 Ry :2PP002: 2P* -88.776040493 Ry :2P 002: 2P -86.433508552 Ry :3S 002: 3S -11.515580648 Ry :3PP002: 3P* -7.843111589 Ry :3P 002: 3P -7.528862475 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.698 0.000 0.000 44.698 :1S 003: 1S -91.802563636 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059426 0.000000 14883.185063 14889.244489 :RTO002: 2 27.393961 0.000000 31233.455636 31260.849597 :RTO003: 3 71.055567 0.000000 1081.934085 1152.989652 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240774 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346205 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230594 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274029 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233998 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010312 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001982 :DIS : CHARGE DISTANCE ( 0.0010312 for atom 1 spin 1) 0.0005486 :BIG check (qbig,qrms,qtot) 0.344D-03 0.461D-03 0.549D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41992 DISTAN 0.0001644 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0003224 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 1.0282 Expected 0.3851 Next 0.3512 All 1.0987 :INFO : Bounds 0.430D-01 0.200D+00 0.285D+00 0.430D-01 :DIRM : MEMORY 8/8 RESCALE 3.913 RED 1.028 PRED 0.385 NEXT 0.351 :INFO : DMIXM and Projections 0.430D-01 0.351D+00 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.118D-03 ANGLE= 106.2 DEGREES :DIRB : |BROYD|= 0.589D-03 |PRATT|= 0.693D-03 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233990 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437924 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.912 0.000 0.000 16.912 partial forces :FOR003: 3.ATOM 89.310 0.000 0.000 -89.310 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.912 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.310 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.912000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.310000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE254:254. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42254E+00 :EFG001: EFG = 0.19371 *10**21 V / m**2 V20 TOT/SRF= 0.16776 0.02254 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09686 0.00000 0.00000 -0.09686 0.00000 0.00000 0.00000 -0.09686 0.00000 0.00000 -0.09686 0.00000 0.00000 0.00000 0.19371 0.00000 0.00000 0.19371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.17390 *10**21 V / m**2 V20 TOT/SRF= -1.88265 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08695 0.00000 0.00000 1.08695 0.00000 0.00000 0.00000 1.08695 0.00000 0.00000 1.08695 0.00000 0.00000 0.00000 -2.17390 0.00000 0.00000 -2.17390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12122 *10**21 V / m**2 V20 TOT/SRF= -0.97101 -0.02397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56061 0.00000 0.00000 0.56061 0.00000 0.00000 0.00000 0.56061 0.00000 0.00000 0.56061 0.00000 0.00000 0.00000 -1.12122 0.00000 0.00000 -1.12122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.622 0.000 0.000 101.622 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.940 0.000 0.000 -133.940 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120925E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120925E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227548E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227548E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883306E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883306E-02 :DEN : DENSITY INTEGRALS = -6085.425260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52143 -0.45888 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02783 0.52143 -0.54926 v5,v5c,v5x -1.21373 -0.45888 -0.75485 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00100 0.69808 -0.69708 v5,v5c,v5x 0.00100 0.69808 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991620 -5.0991273 -3.5002456 -3.5002456 -3.4941492 :EIG00006: -3.4941492 -3.4923678 -3.4910321 -2.6569227 -2.6569227 :EIG00011: -2.6567035 -2.6567035 -2.6544081 -2.6541147 -1.2935259 :EIG00016: -1.2933416 -1.2928475 -1.2925756 -1.2923275 -1.2923275 :EIG00021: -1.2919826 -1.2919826 -1.2914085 -1.2913521 -0.3412184 :EIG00026: -0.1913789 0.0510032 0.1603848 0.2195555 0.2195555 :EIG00031: 0.2363426 0.3186258 0.3267085 0.3267085 0.3347080 :EIG00036: 0.3934462 0.4071584 0.4071584 0.4355123 0.5386061 :EIG00041: 0.6562185 0.6796784 0.6796784 0.7231576 0.7355735 :EIG00046: 0.8017012 0.8205507 0.8205507 0.9997017 1.0035350 :EIG00051: 1.0963373 1.1740288 1.1740288 1.2264598 1.2308636 :EIG00056: 1.3162000 1.3191510 1.3191510 1.5212507 1.5212507 :EIG00061: 1.5231986 1.5231986 1.5712519 1.6142307 1.6513972 :EIG00066: 1.6513972 1.6726404 1.7210899 1.7273049 1.8538821 :EIG00071: 1.9640150 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181843 0.243937 2.00000000 :BAN00031: 31 0.222199 0.268733 2.00000000 :BAN00032: 32 0.235749 0.334123 2.00000000 :BAN00033: 33 0.265428 0.334123 2.00000000 :BAN00034: 34 0.273431 0.348087 2.00000000 :BAN00035: 35 0.287773 0.376412 2.00000000 :BAN00036: 36 0.298874 0.393450 1.93037246 :BAN00037: 37 0.338610 0.422861 1.89619582 :BAN00038: 38 0.339030 0.429611 1.86990073 :BAN00039: 39 0.369324 0.524224 0.19785928 :BAN00040: 40 0.369889 0.554600 0.10567171 :BAN00041: 41 0.439781 0.662179 0.00000000 :BAN00042: 42 0.439821 0.679708 0.00000000 :BAN00043: 43 0.601443 0.820645 0.00000000 :BAN00044: 44 0.605638 0.839603 0.00000000 :BAN00045: 45 0.631515 0.911723 0.00000000 Energy to separate low and high energystates: -0.00632 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88759 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2511 0.0254 2.1570 4.3517 0.0000 1.3183 1.2590 1.2158 2.4580 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2512 6.0942 -3.4396 0.0151 -0.5030 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1779 0.4145 0.2126 6.2361 0.3247 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.353790 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124273 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6351 -0.2162 0.0757 -0.2026 9.9193 -1.2921 0.0002 -2.0393 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3674 0.1378 1.0574 0.2170 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.185063 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878413 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7876 6.0413 -2.6362 0.0087 -0.2618 0.0015 -0.4341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1894 0.3354 0.2221 0.0986 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117426 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.313343073 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3398461895 = 26.1856107649 sum_i Sigma_oo(i)*n(i)/2= 81.9928383532 *n/2= 82.0444543325 :EORB -0.691564702068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397253015 Ry :2S 001: 2S -59.323814756 Ry :2PP001: 2P* -51.025820737 Ry :2P 001: 2P -50.108414984 Ry :3S 001: 3S -5.989533385 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.713 0.000 0.000 -84.713 :1S 002: 1S -804.518890776 Ry :2S 002: 2S -99.917737522 Ry :2PP002: 2P* -88.776043749 Ry :2P 002: 2P -86.433511847 Ry :3S 002: 3S -11.515584966 Ry :3PP002: 3P* -7.843115897 Ry :3P 002: 3P -7.528866768 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.683 0.000 0.000 44.683 :1S 003: 1S -91.802556114 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059457 0.000000 14883.184922 14889.244380 :RTO002: 2 27.394022 0.000000 31233.455723 31260.849745 :RTO003: 3 71.055386 0.000000 1081.934080 1152.989466 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346063 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230706 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233990 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009870 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004063 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002087 :DIS : CHARGE DISTANCE ( 0.0009870 for atom 1 spin 1) 0.0005340 :BIG check (qbig,qrms,qtot) 0.329D-03 0.444D-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 5.41982 DISTAN 0.0001675 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0003077 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 0.9872 Expected 0.3512 Next 0.3404 All 0.9564 :INFO : Bounds 0.449D-01 0.200D+00 0.294D+00 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 3.949 RED 0.987 PRED 0.351 NEXT 0.340 :INFO : DMIXM and Projections 0.449D-01 0.340D+00 :DIRP : |BROYD|= 0.692D-03 |PRATT|= 0.127D-03 ANGLE= 90.2 DEGREES :DIRB : |BROYD|= 0.213D-02 |PRATT|= 0.693D-03 ANGLE= 122.0 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5275399 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233448 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785375 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437920 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.909 0.000 0.000 16.909 partial forces :FOR003: 3.ATOM 89.257 0.000 0.000 -89.257 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.909 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.257 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.909000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.257000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE255:255. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.17868 *10**21 V / m**2 V20 TOT/SRF= 0.15474 0.02242 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08934 0.00000 0.00000 -0.08934 0.00000 0.00000 0.00000 -0.08934 0.00000 0.00000 -0.08934 0.00000 0.00000 0.00000 0.17868 0.00000 0.00000 0.17868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24282E+00 :EFG002: EFG = -2.16662 *10**21 V / m**2 V20 TOT/SRF= -1.87635 -0.01057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08331 0.00000 0.00000 1.08331 0.00000 0.00000 0.00000 1.08331 0.00000 0.00000 1.08331 0.00000 0.00000 0.00000 -2.16662 0.00000 0.00000 -2.16662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43280E+00 :EFG003: EFG = -1.12196 *10**21 V / m**2 V20 TOT/SRF= -0.97165 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56098 0.00000 0.00000 0.56098 0.00000 0.00000 0.00000 0.56098 0.00000 0.00000 0.56098 0.00000 0.00000 0.00000 -1.12196 0.00000 0.00000 -1.12196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.552 0.000 0.000 102.552 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.902 0.000 0.000 -133.902 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121651E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121651E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228028E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228028E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883177E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883177E-02 :DEN : DENSITY INTEGRALS = -6085.422289 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52142 -0.45893 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02783 0.52142 -0.54926 v5,v5c,v5x -1.21377 -0.45893 -0.75484 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00100 0.69808 -0.69709 v5,v5c,v5x 0.00100 0.69808 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991693 -5.0991345 -3.5002810 -3.5002810 -3.4941848 :EIG00006: -3.4941848 -3.4923282 -3.4909924 -2.6569308 -2.6569308 :EIG00011: -2.6567117 -2.6567117 -2.6544173 -2.6541240 -1.2935348 :EIG00016: -1.2933505 -1.2928570 -1.2925851 -1.2923419 -1.2923419 :EIG00021: -1.2919969 -1.2919969 -1.2914244 -1.2913681 -0.3412122 :EIG00026: -0.1913706 0.0510003 0.1603645 0.2195674 0.2195674 :EIG00031: 0.2363079 0.3186483 0.3267182 0.3267182 0.3347369 :EIG00036: 0.3934089 0.4071660 0.4071660 0.4354694 0.5386030 :EIG00041: 0.6562219 0.6796879 0.6796879 0.7231738 0.7355645 :EIG00046: 0.8017278 0.8205465 0.8205465 0.9997083 1.0035318 :EIG00051: 1.0963465 1.1740375 1.1740375 1.2264659 1.2308596 :EIG00056: 1.3162124 1.3191566 1.3191566 1.5212569 1.5212569 :EIG00061: 1.5231954 1.5231954 1.5712529 1.6142374 1.6514023 :EIG00066: 1.6514023 1.6726596 1.7210828 1.7273192 1.8538831 :EIG00071: 1.9640242 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181838 0.243938 2.00000000 :BAN00031: 31 0.222210 0.268733 2.00000000 :BAN00032: 32 0.235754 0.334134 2.00000000 :BAN00033: 33 0.265428 0.334134 2.00000000 :BAN00034: 34 0.273433 0.348103 2.00000000 :BAN00035: 35 0.287773 0.376427 2.00000000 :BAN00036: 36 0.298873 0.393413 1.93037594 :BAN00037: 37 0.338606 0.422869 1.89627410 :BAN00038: 38 0.339017 0.429619 1.87004227 :BAN00039: 39 0.369335 0.524229 0.19766772 :BAN00040: 40 0.369900 0.554594 0.10563996 :BAN00041: 41 0.439781 0.662182 0.00000000 :BAN00042: 42 0.439820 0.679717 0.00000000 :BAN00043: 43 0.601447 0.820652 0.00000000 :BAN00044: 44 0.605645 0.839607 0.00000000 :BAN00045: 45 0.631508 0.911725 0.00000000 Energy to separate low and high energystates: -0.00632 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88757 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235304 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2512 0.0254 2.1570 4.3517 0.0000 1.3182 1.2593 1.2159 2.4578 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2512 6.0942 -3.4396 0.0151 -0.5029 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1779 0.4145 0.2126 6.2361 0.3247 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.376864 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124260 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6351 -0.2161 0.0757 -0.2026 9.9194 -1.2921 0.0002 -2.0394 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3674 0.1378 1.0574 0.2170 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.186556 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878399 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7877 6.0413 -2.6362 0.0087 -0.2618 0.0015 -0.4341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1894 0.3354 0.2221 0.0986 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117405 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.313839036 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3398461895 = 26.1856107649 sum_i Sigma_oo(i)*n(i)/2= 81.9928383532 *n/2= 82.0444543325 :EORB -0.691564702068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397366223 Ry :2S 001: 2S -59.323876932 Ry :2PP001: 2P* -51.025889534 Ry :2P 001: 2P -50.108483181 Ry :3S 001: 3S -5.989544819 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.367 0.000 0.000 -85.367 :1S 002: 1S -804.518921109 Ry :2S 002: 2S -99.917764527 Ry :2PP002: 2P* -88.776071528 Ry :2P 002: 2P -86.433539533 Ry :3S 002: 3S -11.515599176 Ry :3PP002: 3P* -7.843129929 Ry :3P 002: 3P -7.528880578 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.708 0.000 0.000 44.708 :1S 003: 1S -91.802591423 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059412 0.000000 14883.185997 14889.245409 :RTO002: 2 27.394165 0.000000 31233.455728 31260.849893 :RTO003: 3 71.055760 0.000000 1081.934125 1152.989884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346740 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230583 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783989 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5275399 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233448 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785375 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010552 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003878 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001708 :DIS : CHARGE DISTANCE ( 0.0010552 for atom 1 spin 1) 0.0005379 :BIG check (qbig,qrms,qtot) 0.352D-03 0.464D-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 5.41999 DISTAN 0.0001737 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0003538 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 1.0948 Expected 0.3404 Next 0.3090 All 1.1460 :INFO : Bounds 0.392D-01 0.200D+00 0.324D+00 0.392D-01 :DIRM : MEMORY 8/8 RESCALE 4.002 RED 1.095 PRED 0.340 NEXT 0.309 :INFO : DMIXM and Projections 0.392D-01 0.309D+00 :DIRP : |BROYD|= 0.342D-03 |PRATT|= 0.116D-03 ANGLE= 142.6 DEGREES :DIRB : |BROYD|= 0.648D-03 |PRATT|= 0.694D-03 ANGLE= 128.6 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274752 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343559 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233542 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437940 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.185 0.000 0.000 17.185 partial forces :FOR003: 3.ATOM 89.194 0.000 0.000 -89.194 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.185 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.194 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.185000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.194000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE256:256. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42254E+00 :EFG001: EFG = 0.16979 *10**21 V / m**2 V20 TOT/SRF= 0.14704 0.02240 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08490 0.00000 0.00000 -0.08490 0.00000 0.00000 0.00000 -0.08490 0.00000 0.00000 -0.08490 0.00000 0.00000 0.00000 0.16979 0.00000 0.00000 0.16979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.16366 *10**21 V / m**2 V20 TOT/SRF= -1.87379 -0.01053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08183 0.00000 0.00000 1.08183 0.00000 0.00000 0.00000 1.08183 0.00000 0.00000 1.08183 0.00000 0.00000 0.00000 -2.16366 0.00000 0.00000 -2.16366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43280E+00 :EFG003: EFG = -1.12198 *10**21 V / m**2 V20 TOT/SRF= -0.97166 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56099 0.00000 0.00000 0.56099 0.00000 0.00000 0.00000 0.56099 0.00000 0.00000 0.56099 0.00000 0.00000 0.00000 -1.12198 0.00000 0.00000 -1.12198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 103.109 0.000 0.000 103.109 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.906 0.000 0.000 -133.906 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121515E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121515E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228470E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228470E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882804E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882804E-02 :DEN : DENSITY INTEGRALS = -6085.420575 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52141 -0.45893 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02784 0.52141 -0.54926 v5,v5c,v5x -1.21376 -0.45893 -0.75483 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00099 0.69807 -0.69709 v5,v5c,v5x 0.00099 0.69807 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991796 -5.0991449 -3.5002969 -3.5002969 -3.4942006 :EIG00006: -3.4942006 -3.4923203 -3.4909846 -2.6569413 -2.6569413 :EIG00011: -2.6567222 -2.6567222 -2.6544293 -2.6541360 -1.2935436 :EIG00016: -1.2933593 -1.2928659 -1.2925940 -1.2923533 -1.2923533 :EIG00021: -1.2920084 -1.2920084 -1.2914367 -1.2913803 -0.3412184 :EIG00026: -0.1913763 0.0509906 0.1603520 0.2195646 0.2195646 :EIG00031: 0.2362917 0.3186481 0.3267147 0.3267147 0.3347391 :EIG00036: 0.3933919 0.4071612 0.4071612 0.4354512 0.5385908 :EIG00041: 0.6562150 0.6796833 0.6796833 0.7231707 0.7355553 :EIG00046: 0.8017267 0.8205362 0.8205362 0.9997020 1.0035223 :EIG00051: 1.0963404 1.1740321 1.1740321 1.2264588 1.2308481 :EIG00056: 1.3162080 1.3191499 1.3191499 1.5212505 1.5212505 :EIG00061: 1.5231849 1.5231849 1.5712439 1.6142324 1.6513953 :EIG00066: 1.6513953 1.6726566 1.7210721 1.7273155 1.8538739 :EIG00071: 1.9640177 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181829 0.243931 2.00000000 :BAN00031: 31 0.222206 0.268727 2.00000000 :BAN00032: 32 0.235748 0.334131 2.00000000 :BAN00033: 33 0.265421 0.334131 2.00000000 :BAN00034: 34 0.273427 0.348103 2.00000000 :BAN00035: 35 0.287767 0.376425 2.00000000 :BAN00036: 36 0.298864 0.393396 1.93037914 :BAN00037: 37 0.338599 0.422864 1.89629774 :BAN00038: 38 0.339007 0.429614 1.87008415 :BAN00039: 39 0.369333 0.524222 0.19761505 :BAN00040: 40 0.369897 0.554582 0.10563556 :BAN00041: 41 0.439774 0.662175 0.00000000 :BAN00042: 42 0.439814 0.679712 0.00000000 :BAN00043: 43 0.601442 0.820644 0.00000000 :BAN00044: 44 0.605640 0.839601 0.00000000 :BAN00045: 45 0.631498 0.911717 0.00000000 Energy to separate low and high energystates: -0.00632 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88756 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48202 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235299 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2512 0.0254 2.1570 4.3517 0.0000 1.3181 1.2594 1.2159 2.4577 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2512 6.0942 -3.4396 0.0151 -0.5030 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1779 0.4145 0.2125 6.2361 0.3247 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.384268 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6351 -0.2162 0.0757 -0.2026 9.9194 -1.2921 0.0002 -2.0395 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3674 0.1378 1.0574 0.2170 0.0579 0.3047 0.0091 0.3227 :VZZ002: EFG INSIDE SPHERE 2 = -2.187219 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878400 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7877 6.0413 -2.6362 0.0087 -0.2618 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1894 0.3354 0.2221 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117389 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.314511927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3398461895 = 26.1856107649 sum_i Sigma_oo(i)*n(i)/2= 81.9928383532 *n/2= 82.0444543325 :EORB -0.691564702068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397403746 Ry :2S 001: 2S -59.323895698 Ry :2PP001: 2P* -51.025910636 Ry :2P 001: 2P -50.108504079 Ry :3S 001: 3S -5.989552801 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.688 0.000 0.000 -85.688 :1S 002: 1S -804.518929322 Ry :2S 002: 2S -99.917779525 Ry :2PP002: 2P* -88.776085855 Ry :2P 002: 2P -86.433553946 Ry :3S 002: 3S -11.515609981 Ry :3PP002: 3P* -7.843140623 Ry :3P 002: 3P -7.528891154 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.706 0.000 0.000 44.706 :1S 003: 1S -91.802615305 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059409 0.000000 14883.186068 14889.245477 :RTO002: 2 27.394175 0.000000 31233.456313 31260.850488 :RTO003: 3 71.056207 0.000000 1081.934217 1152.990424 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346696 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230605 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274752 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343559 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233542 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010610 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004044 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001642 :DIS : CHARGE DISTANCE ( 0.0010610 for atom 1 spin 1) 0.0005432 :BIG check (qbig,qrms,qtot) 0.354D-03 0.468D-03 0.543D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.41980 DISTAN 0.0001923 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0003652 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 1.0702 Expected 0.3090 Next 0.2155 All 1.0343 :INFO : Bounds 0.379D-01 0.200D+00 0.464D+00 0.379D-01 :DIRM : MEMORY 8/8 RESCALE 4.034 RED 1.070 PRED 0.309 NEXT 0.215 :INFO : DMIXM and Projections 0.379D-01 0.215D+00 :DIRP : |BROYD|= 0.195D-02 |PRATT|= 0.125D-03 ANGLE= 54.5 DEGREES :DIRB : |BROYD|= 0.317D-02 |PRATT|= 0.694D-03 ANGLE= 97.1 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280567 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343103 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232128 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784485 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437939 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.421 0.000 0.000 17.421 partial forces :FOR003: 3.ATOM 89.200 0.000 0.000 -89.200 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.421 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.200 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.421000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.200000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE257:257. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42260E+00 :EFG001: EFG = 0.18281 *10**21 V / m**2 V20 TOT/SRF= 0.15832 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09141 0.00000 0.00000 -0.09141 0.00000 0.00000 0.00000 -0.09141 0.00000 0.00000 -0.09141 0.00000 0.00000 0.00000 0.18281 0.00000 0.00000 0.18281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.16497 *10**21 V / m**2 V20 TOT/SRF= -1.87492 -0.01057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08248 0.00000 0.00000 1.08248 0.00000 0.00000 0.00000 1.08248 0.00000 0.00000 1.08248 0.00000 0.00000 0.00000 -2.16497 0.00000 0.00000 -2.16497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12322 *10**21 V / m**2 V20 TOT/SRF= -0.97274 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56161 0.00000 0.00000 0.56161 0.00000 0.00000 0.00000 0.56161 0.00000 0.00000 0.56161 0.00000 0.00000 0.00000 -1.12322 0.00000 0.00000 -1.12322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.287 0.000 0.000 102.287 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.914 0.000 0.000 -133.914 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123669E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123669E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227310E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884446E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884446E-02 :DEN : DENSITY INTEGRALS = -6085.424507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52145 -0.45906 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52145 -0.54926 v5,v5c,v5x -1.21391 -0.45906 -0.75485 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00105 0.69814 -0.69710 v5,v5c,v5x 0.00105 0.69814 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991559 -5.0991212 -3.5002847 -3.5002847 -3.4941885 :EIG00006: -3.4941885 -3.4922745 -3.4909387 -2.6569195 -2.6569195 :EIG00011: -2.6567004 -2.6567004 -2.6544021 -2.6541088 -1.2935006 :EIG00016: -1.2933163 -1.2928233 -1.2925515 -1.2923070 -1.2923070 :EIG00021: -1.2919620 -1.2919620 -1.2913893 -1.2913329 -0.3411710 :EIG00026: -0.1913272 0.0510337 0.1603787 0.2196077 0.2196077 :EIG00031: 0.2363080 0.3186966 0.3267564 0.3267564 0.3347897 :EIG00036: 0.3934058 0.4072043 0.4072043 0.4354604 0.5386454 :EIG00041: 0.6562596 0.6797280 0.6797280 0.7232175 0.7355860 :EIG00046: 0.8017850 0.8205787 0.8205787 0.9997474 1.0035620 :EIG00051: 1.0963886 1.1740782 1.1740782 1.2265047 1.2308978 :EIG00056: 1.3162569 1.3191956 1.3191956 1.5212953 1.5212953 :EIG00061: 1.5232301 1.5232301 1.5712916 1.6142750 1.6514410 :EIG00066: 1.6514410 1.6727090 1.7211132 1.7273656 1.8539198 :EIG00071: 1.9640675 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181865 0.243971 2.00000000 :BAN00031: 31 0.222251 0.268761 2.00000000 :BAN00032: 32 0.235790 0.334171 2.00000000 :BAN00033: 33 0.265461 0.334171 2.00000000 :BAN00034: 34 0.273464 0.348144 2.00000000 :BAN00035: 35 0.287800 0.376471 2.00000000 :BAN00036: 36 0.298909 0.393410 1.93037838 :BAN00037: 37 0.338629 0.422907 1.89634434 :BAN00038: 38 0.339033 0.429657 1.87016536 :BAN00039: 39 0.369370 0.524268 0.19750990 :BAN00040: 40 0.369935 0.554630 0.10560202 :BAN00041: 41 0.439807 0.662219 0.00000000 :BAN00042: 42 0.439847 0.679757 0.00000000 :BAN00043: 43 0.601481 0.820693 0.00000000 :BAN00044: 44 0.605681 0.839644 0.00000000 :BAN00045: 45 0.631536 0.911762 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88759 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48206 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235426 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2513 0.0254 2.1570 4.3517 0.0000 1.3181 1.2596 1.2160 2.4576 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2512 6.0942 -3.4396 0.0151 -0.5029 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1780 0.4145 0.2126 6.2363 0.3248 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.394197 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6351 -0.2161 0.0757 -0.2025 9.9194 -1.2921 0.0002 -2.0396 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3674 0.1378 1.0573 0.2171 0.0579 0.3047 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.186759 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878384 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7876 6.0413 -2.6362 0.0087 -0.2618 0.0015 -0.4341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1895 0.3353 0.2222 0.0986 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117452 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.311855359 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3398461895 = 26.1856107649 sum_i Sigma_oo(i)*n(i)/2= 81.9928383532 *n/2= 82.0444543325 :EORB -0.691564702068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397429957 Ry :2S 001: 2S -59.323919453 Ry :2PP001: 2P* -51.025935261 Ry :2P 001: 2P -50.108528587 Ry :3S 001: 3S -5.989531453 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.435 0.000 0.000 -85.435 :1S 002: 1S -804.518913505 Ry :2S 002: 2S -99.917726760 Ry :2PP002: 2P* -88.776037229 Ry :2P 002: 2P -86.433504800 Ry :3S 002: 3S -11.515565316 Ry :3PP002: 3P* -7.843096376 Ry :3P 002: 3P -7.528847291 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.781 0.000 0.000 44.781 :1S 003: 1S -91.802596260 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059305 0.000000 14883.187882 14889.247186 :RTO002: 2 27.394273 0.000000 31233.452997 31260.847270 :RTO003: 3 71.055331 0.000000 1081.933888 1152.989219 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230180 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783835 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280567 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343103 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232128 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784485 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011811 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002857 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001254 :DIS : CHARGE DISTANCE ( 0.0011811 for atom 1 spin 1) 0.0005307 :BIG check (qbig,qrms,qtot) 0.394D-03 0.499D-03 0.531D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42111 DISTAN 0.0001544 :CHARG: CLM CHARGE TOTAL 3.35147 DISTAN 0.0004033 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 0.9654 Expected 0.2155 Next 0.1239 All 1.0955 :INFO : Bounds 0.346D-01 0.200D+00 0.807D+00 0.346D-01 :DIRM : MEMORY 8/8 RESCALE 4.114 RED 0.965 PRED 0.215 NEXT 0.124 :INFO : DMIXM and Projections 0.346D-01 0.124D+00 :DIRP : |BROYD|= 0.834D-03 |PRATT|= 0.937D-04 ANGLE= 80.6 DEGREES :DIRB : |BROYD|= 0.151D-02 |PRATT|= 0.694D-03 ANGLE= 93.4 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282642 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342881 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231766 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784032 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.852 0.000 0.000 16.852 partial forces :FOR003: 3.ATOM 89.133 0.000 0.000 -89.133 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.852 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.133 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.852000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.133000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE258:258. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.18584 *10**21 V / m**2 V20 TOT/SRF= 0.16094 0.02226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09292 0.00000 0.00000 -0.09292 0.00000 0.00000 0.00000 -0.09292 0.00000 0.00000 -0.09292 0.00000 0.00000 0.00000 0.18584 0.00000 0.00000 0.18584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.16771 *10**21 V / m**2 V20 TOT/SRF= -1.87730 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08386 0.00000 0.00000 1.08386 0.00000 0.00000 0.00000 1.08386 0.00000 0.00000 1.08386 0.00000 0.00000 0.00000 -2.16771 0.00000 0.00000 -2.16771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12347 *10**21 V / m**2 V20 TOT/SRF= -0.97295 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56173 0.00000 0.00000 0.56173 0.00000 0.00000 0.00000 0.56173 0.00000 0.00000 0.56173 0.00000 0.00000 0.00000 -1.12347 0.00000 0.00000 -1.12347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.096 0.000 0.000 102.096 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.098 0.000 0.000 -134.098 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124592E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124592E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226908E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226908E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885195E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885195E-02 :DEN : DENSITY INTEGRALS = -6085.428238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52145 -0.45911 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52145 -0.54926 v5,v5c,v5x -1.21396 -0.45911 -0.75485 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69817 -0.69710 v5,v5c,v5x 0.00107 0.69817 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991665 -5.0991318 -3.5002701 -3.5002701 -3.4941739 :EIG00006: -3.4941739 -3.4922421 -3.4909063 -2.6569322 -2.6569322 :EIG00011: -2.6567130 -2.6567130 -2.6544119 -2.6541186 -1.2934593 :EIG00016: -1.2932750 -1.2927819 -1.2925101 -1.2922630 -1.2922630 :EIG00021: -1.2919180 -1.2919180 -1.2913446 -1.2912882 -0.3411456 :EIG00026: -0.1913014 0.0510538 0.1603993 0.2196359 0.2196359 :EIG00031: 0.2363254 0.3187228 0.3267832 0.3267832 0.3348182 :EIG00036: 0.3934202 0.4072292 0.4072292 0.4354739 0.5386682 :EIG00041: 0.6562829 0.6797511 0.6797511 0.7232357 0.7356041 :EIG00046: 0.8018082 0.8205954 0.8205954 0.9997674 1.0035767 :EIG00051: 1.0964081 1.1741001 1.1741001 1.2265210 1.2309195 :EIG00056: 1.3162795 1.3192164 1.3192164 1.5213151 1.5213151 :EIG00061: 1.5232472 1.5232472 1.5713122 1.6142997 1.6514608 :EIG00066: 1.6514608 1.6727286 1.7211348 1.7273908 1.8539363 :EIG00071: 1.9640862 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181888 0.243994 2.00000000 :BAN00031: 31 0.222277 0.268784 2.00000000 :BAN00032: 32 0.235815 0.334199 2.00000000 :BAN00033: 33 0.265486 0.334199 2.00000000 :BAN00034: 34 0.273488 0.348172 2.00000000 :BAN00035: 35 0.287823 0.376497 2.00000000 :BAN00036: 36 0.298932 0.393424 1.93037836 :BAN00037: 37 0.338652 0.422933 1.89635809 :BAN00038: 38 0.339054 0.429684 1.87019166 :BAN00039: 39 0.369398 0.524292 0.19747522 :BAN00040: 40 0.369962 0.554654 0.10559668 :BAN00041: 41 0.439827 0.662242 0.00000000 :BAN00042: 42 0.439866 0.679780 0.00000000 :BAN00043: 43 0.601500 0.820713 0.00000000 :BAN00044: 44 0.605699 0.839663 0.00000000 :BAN00045: 45 0.631552 0.911784 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88761 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48208 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2513 0.0254 2.1569 4.3517 0.0000 1.3180 1.2597 1.2161 2.4576 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2512 6.0942 -3.4396 0.0151 -0.5029 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1780 0.4145 0.2126 6.2363 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.399867 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124201 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6351 -0.2161 0.0757 -0.2025 9.9193 -1.2920 0.0002 -2.0397 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3674 0.1378 1.0573 0.2171 0.0579 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.186323 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878405 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7876 6.0413 -2.6362 0.0087 -0.2617 0.0015 -0.4341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1895 0.3354 0.2222 0.0986 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117525 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.310265522 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3398461895 = 26.1856107649 sum_i Sigma_oo(i)*n(i)/2= 81.9928383532 *n/2= 82.0444543325 :EORB -0.691564702068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397408694 Ry :2S 001: 2S -59.323910030 Ry :2PP001: 2P* -51.025924605 Ry :2P 001: 2P -50.108518024 Ry :3S 001: 3S -5.989511819 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.383 0.000 0.000 -85.383 :1S 002: 1S -804.518859404 Ry :2S 002: 2S -99.917661732 Ry :2PP002: 2P* -88.775972957 Ry :2P 002: 2P -86.433440434 Ry :3S 002: 3S -11.515520423 Ry :3PP002: 3P* -7.843051938 Ry :3P 002: 3P -7.528803338 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.837 0.000 0.000 44.837 :1S 003: 1S -91.802632683 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059218 0.000000 14883.188576 14889.247794 :RTO002: 2 27.394134 0.000000 31233.451065 31260.845198 :RTO003: 3 71.055899 0.000000 1081.933815 1152.989714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5239123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229984 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784046 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282642 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342881 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231766 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784032 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002347 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000644 :DIS : CHARGE DISTANCE ( 0.0012042 for atom 1 spin 1) 0.0005011 :BIG check (qbig,qrms,qtot) 0.401D-03 0.502D-03 0.501D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42169 DISTAN 0.0001551 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0004104 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 1.0112 Expected 0.1239 Next 0.3926 All 1.0174 :INFO : Bounds 0.340D-01 0.200D+00 0.255D+00 0.340D-01 :DIRM : MEMORY 8/8 RESCALE 4.749 RED 1.011 PRED 0.124 NEXT 0.393 :INFO : DMIXM and Projections 0.340D-01 0.393D+00 :DIRP : |BROYD|= 0.363D-02 |PRATT|= 0.107D-03 ANGLE= 35.1 DEGREES :DIRB : |BROYD|= 0.127D-01 |PRATT|= 0.696D-03 ANGLE= 42.1 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279240 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232622 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784901 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437980 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.713 0.000 0.000 16.713 partial forces :FOR003: 3.ATOM 89.261 0.000 0.000 -89.261 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.713 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.261 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.713000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.261000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE259:259. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.26876 *10**21 V / m**2 V20 TOT/SRF= 0.23275 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13438 0.00000 0.00000 -0.13438 0.00000 0.00000 0.00000 -0.13438 0.00000 0.00000 -0.13438 0.00000 0.00000 0.00000 0.26876 0.00000 0.00000 0.26876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.19567 *10**21 V / m**2 V20 TOT/SRF= -1.90151 -0.01090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09784 0.00000 0.00000 1.09784 0.00000 0.00000 0.00000 1.09784 0.00000 0.00000 1.09784 0.00000 0.00000 0.00000 -2.19567 0.00000 0.00000 -2.19567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12058 *10**21 V / m**2 V20 TOT/SRF= -0.97045 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56029 0.00000 0.00000 0.56029 0.00000 0.00000 0.00000 0.56029 0.00000 0.00000 0.56029 0.00000 0.00000 0.00000 -1.12058 0.00000 0.00000 -1.12058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.467 0.000 0.000 98.467 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.309 0.000 0.000 -133.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223423E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223423E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884114E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884114E-02 :DEN : DENSITY INTEGRALS = -6085.436917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52159 -0.45891 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02769 0.52159 -0.54928 v5,v5c,v5x -1.21375 -0.45891 -0.75484 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69816 -0.69710 v5,v5c,v5x 0.00107 0.69816 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990772 -5.0990424 -3.5000376 -3.5000376 -3.4939402 :EIG00006: -3.4939402 -3.4924438 -3.4911081 -2.6568371 -2.6568371 :EIG00011: -2.6566180 -2.6566180 -2.6543185 -2.6540251 -1.2935176 :EIG00016: -1.2933332 -1.2928381 -1.2925662 -1.2923025 -1.2923025 :EIG00021: -1.2919576 -1.2919576 -1.2913792 -1.2913228 -0.3412051 :EIG00026: -0.1913727 0.0510660 0.1604962 0.2195718 0.2195718 :EIG00031: 0.2365268 0.3186164 0.3267318 0.3267318 0.3346735 :EIG00036: 0.3936525 0.4071879 0.4071879 0.4357432 0.5386777 :EIG00041: 0.6562415 0.6797058 0.6797058 0.7231748 0.7356579 :EIG00046: 0.8016769 0.8206352 0.8206352 0.9997392 1.0036132 :EIG00051: 1.0963828 1.1740491 1.1740491 1.2265198 1.2309275 :EIG00056: 1.3162130 1.3191873 1.3191873 1.5212898 1.5212898 :EIG00061: 1.5232838 1.5232838 1.5713007 1.6142369 1.6514521 :EIG00066: 1.6514521 1.6726499 1.7211843 1.7272937 1.8539452 :EIG00071: 1.9640639 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181901 0.243988 2.00000000 :BAN00031: 31 0.222219 0.268793 2.00000000 :BAN00032: 32 0.235775 0.334147 2.00000000 :BAN00033: 33 0.265469 0.334147 2.00000000 :BAN00034: 34 0.273481 0.348095 2.00000000 :BAN00035: 35 0.287835 0.376410 2.00000000 :BAN00036: 36 0.298945 0.393657 1.93040041 :BAN00037: 37 0.338684 0.422884 1.89590870 :BAN00038: 38 0.339138 0.429630 1.86938760 :BAN00039: 39 0.369359 0.524270 0.19850280 :BAN00040: 40 0.369924 0.554675 0.10580049 :BAN00041: 41 0.439858 0.662207 0.00000000 :BAN00042: 42 0.439897 0.679735 0.00000000 :BAN00043: 43 0.601500 0.820691 0.00000000 :BAN00044: 44 0.605689 0.839650 0.00000000 :BAN00045: 45 0.631619 0.911769 0.00000000 Energy to separate low and high energystates: -0.00630 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88771 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2507 0.0254 2.1570 4.3517 0.0000 1.3188 1.2579 1.2151 2.4588 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2512 6.0942 -3.4395 0.0151 -0.5030 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1780 0.4145 0.2126 6.2356 0.3248 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.267443 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124443 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3881 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6350 -0.2161 0.0757 -0.2026 9.9193 -1.2921 0.0002 -2.0390 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3675 0.1378 1.0575 0.2171 0.0580 0.3048 0.0091 0.3228 :VZZ002: EFG INSIDE SPHERE 2 = -2.181444 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878412 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7875 6.0413 -2.6361 0.0087 -0.2618 0.0015 -0.4341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1895 0.3354 0.2222 0.0986 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117464 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.308708034 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3398461895 = 26.1856107649 sum_i Sigma_oo(i)*n(i)/2= 81.9928383532 *n/2= 82.0444543325 :EORB -0.691564702068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396997152 Ry :2S 001: 2S -59.323599759 Ry :2PP001: 2P* -51.025599331 Ry :2P 001: 2P -50.108194154 Ry :3S 001: 3S -5.989413300 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.809 0.000 0.000 -82.809 :1S 002: 1S -804.518844162 Ry :2S 002: 2S -99.917673578 Ry :2PP002: 2P* -88.775980641 Ry :2P 002: 2P -86.433448633 Ry :3S 002: 3S -11.515563545 Ry :3PP002: 3P* -7.843095158 Ry :3P 002: 3P -7.528846928 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.571 0.000 0.000 44.571 :1S 003: 1S -91.802414504 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059780 0.000000 14883.183570 14889.243350 :RTO002: 2 27.395065 0.000000 31233.452147 31260.847212 :RTO003: 3 71.051879 0.000000 1081.933624 1152.985503 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244433 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342598 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232409 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784124 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279240 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232622 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784901 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003504 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000939 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003766 :DIS : CHARGE DISTANCE ( 0.0003766 for atom 3 spin 1) 0.0002736 :BIG check (qbig,qrms,qtot) 0.126D-03 0.213D-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 5.42028 DISTAN 0.0001191 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0001451 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 0.5978 Expected 0.3926 Next 0.9816 All 0.3679 :INFO : Bounds 0.680D-01 0.200D+00 0.102D+00 0.680D-01 :DIRM : MEMORY 8/8 RESCALE 4.631 RED 0.598 PRED 0.393 NEXT 0.982 :INFO : DMIXM and Projections 0.680D-01 0.982D+00 :DIRP : |BROYD|= 0.484D-03 |PRATT|= 0.160D-03 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.512D-03 ANGLE= 33.6 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280448 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232193 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437832 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.658 0.000 0.000 15.658 partial forces :FOR003: 3.ATOM 88.738 0.000 0.000 -88.738 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.658 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.738 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.658000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.738000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE260:260. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42252E+00 :EFG001: EFG = 0.26958 *10**21 V / m**2 V20 TOT/SRF= 0.23346 0.02268 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13479 0.00000 0.00000 -0.13479 0.00000 0.00000 0.00000 -0.13479 0.00000 0.00000 -0.13479 0.00000 0.00000 0.00000 0.26958 0.00000 0.00000 0.26958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.19457 *10**21 V / m**2 V20 TOT/SRF= -1.90055 -0.01087 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09728 0.00000 0.00000 1.09728 0.00000 0.00000 0.00000 1.09728 0.00000 0.00000 1.09728 0.00000 0.00000 0.00000 -2.19457 0.00000 0.00000 -2.19457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12104 *10**21 V / m**2 V20 TOT/SRF= -0.97085 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56052 0.00000 0.00000 0.56052 0.00000 0.00000 0.00000 0.56052 0.00000 0.00000 0.56052 0.00000 0.00000 0.00000 -1.12104 0.00000 0.00000 -1.12104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.382 0.000 0.000 98.382 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.157 0.000 0.000 -133.157 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123234E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123234E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222760E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222760E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884054E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884054E-02 :DEN : DENSITY INTEGRALS = -6085.436762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52162 -0.45895 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02767 0.52162 -0.54928 v5,v5c,v5x -1.21379 -0.45895 -0.75484 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00108 0.69817 -0.69710 v5,v5c,v5x 0.00108 0.69817 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990823 -5.0990476 -3.5000279 -3.5000279 -3.4939303 :EIG00006: -3.4939303 -3.4924285 -3.4910928 -2.6568435 -2.6568435 :EIG00011: -2.6566244 -2.6566244 -2.6543256 -2.6540323 -1.2935186 :EIG00016: -1.2933342 -1.2928394 -1.2925675 -1.2923052 -1.2923052 :EIG00021: -1.2919603 -1.2919603 -1.2913826 -1.2913262 -0.3412012 :EIG00026: -0.1913667 0.0510711 0.1604953 0.2195806 0.2195806 :EIG00031: 0.2365309 0.3186310 0.3267406 0.3267406 0.3346889 :EIG00036: 0.3936585 0.4071959 0.4071959 0.4357516 0.5386866 :EIG00041: 0.6562448 0.6797175 0.6797175 0.7231897 0.7356624 :EIG00046: 0.8016925 0.8206438 0.8206438 0.9997478 1.0036201 :EIG00051: 1.0963950 1.1740545 1.1740545 1.2265345 1.2309340 :EIG00056: 1.3162231 1.3191960 1.3191960 1.5212974 1.5212974 :EIG00061: 1.5232939 1.5232939 1.5713077 1.6142364 1.6514626 :EIG00066: 1.6514626 1.6726647 1.7211926 1.7272971 1.8539531 :EIG00071: 1.9640782 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181901 0.243995 2.00000000 :BAN00031: 31 0.222229 0.268802 2.00000000 :BAN00032: 32 0.235779 0.334156 2.00000000 :BAN00033: 33 0.265473 0.334156 2.00000000 :BAN00034: 34 0.273489 0.348107 2.00000000 :BAN00035: 35 0.287844 0.376419 2.00000000 :BAN00036: 36 0.298955 0.393663 1.93040332 :BAN00037: 37 0.338692 0.422890 1.89592007 :BAN00038: 38 0.339144 0.429636 1.86940676 :BAN00039: 39 0.369370 0.524281 0.19846928 :BAN00040: 40 0.369935 0.554682 0.10580057 :BAN00041: 41 0.439871 0.662211 0.00000000 :BAN00042: 42 0.439910 0.679747 0.00000000 :BAN00043: 43 0.601511 0.820703 0.00000000 :BAN00044: 44 0.605701 0.839658 0.00000000 :BAN00045: 45 0.631631 0.911775 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88772 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235650 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2515 0.0254 2.1570 4.3517 0.0000 1.3182 1.2573 1.2118 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1639 -0.2508 6.0962 -3.4385 0.0148 -0.5094 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2801 0.1791 0.4125 0.2132 6.2367 0.3249 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.105649 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6250 -0.2168 0.0789 -0.2015 9.9194 -1.2921 0.0002 -2.0319 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3775 0.1365 1.0542 0.2175 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.168967 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7828 6.0409 -2.6363 0.0086 -0.2626 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2390 0.1903 0.3358 0.2220 0.0987 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.115329 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305992201 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3182890673 = 26.1821306856 sum_i Sigma_oo(i)*n(i)/2= 81.971182019 *n/2= 82.0720483846 :EORB -0.698789792068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397020058 Ry :2S 001: 2S -59.323598101 Ry :2PP001: 2P* -51.025600599 Ry :2P 001: 2P -50.108195157 Ry :3S 001: 3S -5.989400923 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.817 0.000 0.000 -82.817 :1S 002: 1S -804.518852891 Ry :2S 002: 2S -99.917677899 Ry :2PP002: 2P* -88.775985557 Ry :2P 002: 2P -86.433453476 Ry :3S 002: 3S -11.515566212 Ry :3PP002: 3P* -7.843097841 Ry :3P 002: 3P -7.528849611 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.556 0.000 0.000 44.556 :1S 003: 1S -91.802452110 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060338 0.000000 14883.183969 14889.244307 :RTO002: 2 27.396556 0.000000 31233.451701 31260.848257 :RTO003: 3 71.051972 0.000000 1081.933677 1152.985649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5233388 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231313 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783142 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280448 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232193 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015345 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003599 :DIS : CHARGE DISTANCE ( 0.0015345 for atom 1 spin 1) 0.0006890 :BIG check (qbig,qrms,qtot) 0.512D-03 0.647D-03 0.689D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42049 DISTAN 0.0001596 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003668 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 2.0234 Expected 0.9816 Next 0.3447 All 2.4350 :INFO : Bounds 0.340D-01 0.200D+00 0.290D+00 0.340D-01 :DIRM : MEMORY 8/8 RESCALE 4.714 RED 2.023 PRED 0.982 NEXT 0.345 :INFO : DMIXM and Projections 0.340D-01 0.345D+00 :DIRP : |BROYD|= 0.770D-03 |PRATT|= 0.109D-03 ANGLE= 70.1 DEGREES :DIRB : |BROYD|= 0.242D-02 |PRATT|= 0.624D-03 ANGLE= 55.1 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342845 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231449 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442539 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.565 0.000 0.000 15.565 partial forces :FOR003: 3.ATOM 88.601 0.000 0.000 -88.601 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.565 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.601 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.565000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.601000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE261:261. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42251E+00 :EFG001: EFG = 0.25750 *10**21 V / m**2 V20 TOT/SRF= 0.22300 0.02260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12875 0.00000 0.00000 -0.12875 0.00000 0.00000 0.00000 -0.12875 0.00000 0.00000 -0.12875 0.00000 0.00000 0.00000 0.25750 0.00000 0.00000 0.25750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.19010 *10**21 V / m**2 V20 TOT/SRF= -1.89668 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09505 0.00000 0.00000 1.09505 0.00000 0.00000 0.00000 1.09505 0.00000 0.00000 1.09505 0.00000 0.00000 0.00000 -2.19010 0.00000 0.00000 -2.19010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12150 *10**21 V / m**2 V20 TOT/SRF= -0.97125 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56075 0.00000 0.00000 0.56075 0.00000 0.00000 0.00000 0.56075 0.00000 0.00000 0.56075 0.00000 0.00000 0.00000 -1.12150 0.00000 0.00000 -1.12150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.343 0.000 0.000 99.343 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.987 0.000 0.000 -132.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124159E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124159E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222691E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222691E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883503E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883503E-02 :DEN : DENSITY INTEGRALS = -6085.435678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52164 -0.45900 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52164 -0.54929 v5,v5c,v5x -1.21382 -0.45900 -0.75482 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00108 0.69818 -0.69710 v5,v5c,v5x 0.00108 0.69818 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990826 -5.0990478 -3.5000169 -3.5000169 -3.4939191 :EIG00006: -3.4939191 -3.4923736 -3.4910378 -2.6568446 -2.6568446 :EIG00011: -2.6566255 -2.6566255 -2.6543291 -2.6540358 -1.2935381 :EIG00016: -1.2933537 -1.2928593 -1.2925874 -1.2923292 -1.2923292 :EIG00021: -1.2919843 -1.2919843 -1.2914082 -1.2913518 -0.3412019 :EIG00026: -0.1913668 0.0510709 0.1604908 0.2196028 0.2196028 :EIG00031: 0.2365305 0.3186628 0.3267606 0.3267606 0.3347252 :EIG00036: 0.3936612 0.4072103 0.4072103 0.4357556 0.5386829 :EIG00041: 0.6562430 0.6797315 0.6797315 0.7232085 0.7356650 :EIG00046: 0.8017097 0.8206460 0.8206460 0.9997561 1.0036239 :EIG00051: 1.0964085 1.1740602 1.1740602 1.2265451 1.2309282 :EIG00056: 1.3162310 1.3192007 1.3192007 1.5213042 1.5213042 :EIG00061: 1.5232969 1.5232969 1.5713069 1.6142377 1.6514735 :EIG00066: 1.6514735 1.6726820 1.7211979 1.7273022 1.8539562 :EIG00071: 1.9640904 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181900 0.244006 2.00000000 :BAN00031: 31 0.222246 0.268819 2.00000000 :BAN00032: 32 0.235788 0.334180 2.00000000 :BAN00033: 33 0.265480 0.334180 2.00000000 :BAN00034: 34 0.273503 0.348139 2.00000000 :BAN00035: 35 0.287863 0.376437 2.00000000 :BAN00036: 36 0.298964 0.393665 1.93040886 :BAN00037: 37 0.338709 0.422900 1.89595422 :BAN00038: 38 0.339157 0.429644 1.86947339 :BAN00039: 39 0.369404 0.524293 0.19835613 :BAN00040: 40 0.369969 0.554680 0.10580739 :BAN00041: 41 0.439893 0.662209 0.00000000 :BAN00042: 42 0.439932 0.679761 0.00000000 :BAN00043: 43 0.601528 0.820710 0.00000000 :BAN00044: 44 0.605721 0.839664 0.00000000 :BAN00045: 45 0.631639 0.911778 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88773 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2513 0.0254 2.1570 4.3517 0.0000 1.3181 1.2574 1.2118 2.4640 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1639 -0.2508 6.0962 -3.4384 0.0148 -0.5094 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2801 0.1791 0.4126 0.2132 6.2365 0.3250 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.120104 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124403 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6251 -0.2168 0.0789 -0.2015 9.9194 -1.2921 0.0002 -2.0320 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3775 0.1365 1.0543 0.2175 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.170502 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7828 6.0409 -2.6363 0.0086 -0.2626 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2390 0.1903 0.3358 0.2220 0.0987 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.115333 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305856923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3182890673 = 26.1821306856 sum_i Sigma_oo(i)*n(i)/2= 81.971182019 *n/2= 82.0720483846 :EORB -0.698789792068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397081238 Ry :2S 001: 2S -59.323596361 Ry :2PP001: 2P* -51.025606395 Ry :2P 001: 2P -50.108200284 Ry :3S 001: 3S -5.989373628 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.444 0.000 0.000 -83.444 :1S 002: 1S -804.518873269 Ry :2S 002: 2S -99.917703613 Ry :2PP002: 2P* -88.776010739 Ry :2P 002: 2P -86.433478731 Ry :3S 002: 3S -11.515589787 Ry :3PP002: 3P* -7.843121309 Ry :3P 002: 3P -7.528873010 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.547 0.000 0.000 44.547 :1S 003: 1S -91.802484796 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060389 0.000000 14883.184450 14889.244840 :RTO002: 2 27.397101 0.000000 31233.451568 31260.848669 :RTO003: 3 71.052115 0.000000 1081.933756 1152.985871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5234875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348679 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783218 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342845 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231449 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013005 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001091 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003021 :DIS : CHARGE DISTANCE ( 0.0013005 for atom 1 spin 1) 0.0005705 :BIG check (qbig,qrms,qtot) 0.433D-03 0.547D-03 0.571D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42044 DISTAN 0.0001447 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003062 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.8715 Expected 0.3447 Next 0.4163 All 0.8372 :INFO : Bounds 0.406D-01 0.200D+00 0.240D+00 0.406D-01 :DIRM : MEMORY 8/8 RESCALE 4.777 RED 0.871 PRED 0.345 NEXT 0.416 :INFO : DMIXM and Projections 0.406D-01 0.416D+00 :DIRP : |BROYD|= 0.290D-03 |PRATT|= 0.120D-03 ANGLE= 84.5 DEGREES :DIRB : |BROYD|= 0.111D-02 |PRATT|= 0.625D-03 ANGLE= 54.4 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231360 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442505 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.899 0.000 0.000 15.899 partial forces :FOR003: 3.ATOM 88.440 0.000 0.000 -88.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.899 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.899000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.440000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE262:262. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42251E+00 :EFG001: EFG = 0.24957 *10**21 V / m**2 V20 TOT/SRF= 0.21613 0.02258 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12479 0.00000 0.00000 -0.12479 0.00000 0.00000 0.00000 -0.12479 0.00000 0.00000 -0.12479 0.00000 0.00000 0.00000 0.24957 0.00000 0.00000 0.24957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.18797 *10**21 V / m**2 V20 TOT/SRF= -1.89483 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09398 0.00000 0.00000 1.09398 0.00000 0.00000 0.00000 1.09398 0.00000 0.00000 1.09398 0.00000 0.00000 0.00000 -2.18797 0.00000 0.00000 -2.18797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12152 *10**21 V / m**2 V20 TOT/SRF= -0.97127 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56076 0.00000 0.00000 0.56076 0.00000 0.00000 0.00000 0.56076 0.00000 0.00000 0.56076 0.00000 0.00000 0.00000 -1.12152 0.00000 0.00000 -1.12152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.771 0.000 0.000 99.771 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.987 0.000 0.000 -132.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124411E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124411E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223128E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883299E-02 :DEN : DENSITY INTEGRALS = -6085.435935 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45902 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02766 0.52163 -0.54929 v5,v5c,v5x -1.21383 -0.45902 -0.75481 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69817 -0.69710 v5,v5c,v5x 0.00107 0.69817 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990869 -5.0990521 -3.5000136 -3.5000136 -3.4939158 :EIG00006: -3.4939158 -3.4923418 -3.4910059 -2.6568491 -2.6568491 :EIG00011: -2.6566300 -2.6566300 -2.6543345 -2.6540412 -1.2935386 :EIG00016: -1.2933542 -1.2928599 -1.2925881 -1.2923315 -1.2923315 :EIG00021: -1.2919866 -1.2919866 -1.2914111 -1.2913547 -0.3412021 :EIG00026: -0.1913663 0.0510692 0.1604885 0.2196145 0.2196145 :EIG00031: 0.2365279 0.3186789 0.3267712 0.3267712 0.3347442 :EIG00036: 0.3936604 0.4072169 0.4072169 0.4357538 0.5386792 :EIG00041: 0.6562423 0.6797377 0.6797377 0.7232145 0.7356653 :EIG00046: 0.8017151 0.8206429 0.8206429 0.9997582 1.0036222 :EIG00051: 1.0964111 1.1740611 1.1740611 1.2265454 1.2309242 :EIG00056: 1.3162323 1.3192012 1.3192012 1.5213044 1.5213044 :EIG00061: 1.5232944 1.5232944 1.5713051 1.6142391 1.6514755 :EIG00066: 1.6514755 1.6726867 1.7211973 1.7273048 1.8539545 :EIG00071: 1.9640917 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181899 0.244012 2.00000000 :BAN00031: 31 0.222253 0.268828 2.00000000 :BAN00032: 32 0.235793 0.334193 2.00000000 :BAN00033: 33 0.265483 0.334193 2.00000000 :BAN00034: 34 0.273510 0.348156 2.00000000 :BAN00035: 35 0.287872 0.376447 2.00000000 :BAN00036: 36 0.298967 0.393665 1.93041011 :BAN00037: 37 0.338719 0.422905 1.89597280 :BAN00038: 38 0.339163 0.429649 1.86951121 :BAN00039: 39 0.369422 0.524297 0.19829504 :BAN00040: 40 0.369986 0.554677 0.10581083 :BAN00041: 41 0.439903 0.662208 0.00000000 :BAN00042: 42 0.439942 0.679767 0.00000000 :BAN00043: 43 0.601534 0.820710 0.00000000 :BAN00044: 44 0.605728 0.839665 0.00000000 :BAN00045: 45 0.631638 0.911779 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88773 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235407 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2512 0.0254 2.1570 4.3518 0.0000 1.3180 1.2575 1.2119 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1639 -0.2508 6.0962 -3.4384 0.0148 -0.5094 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2801 0.1791 0.4126 0.2132 6.2364 0.3250 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.129337 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6251 -0.2168 0.0789 -0.2015 9.9194 -1.2921 0.0002 -2.0320 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3775 0.1365 1.0543 0.2175 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.171054 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878337 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7828 6.0409 -2.6363 0.0086 -0.2626 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2390 0.1903 0.3358 0.2220 0.0987 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.115358 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305671217 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3182890673 = 26.1821306856 sum_i Sigma_oo(i)*n(i)/2= 81.971182019 *n/2= 82.0720483846 :EORB -0.698789792068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397088805 Ry :2S 001: 2S -59.323586124 Ry :2PP001: 2P* -51.025598227 Ry :2P 001: 2P -50.108191935 Ry :3S 001: 3S -5.989360093 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.707 0.000 0.000 -83.707 :1S 002: 1S -804.518869785 Ry :2S 002: 2S -99.917704009 Ry :2PP002: 2P* -88.776010666 Ry :2P 002: 2P -86.433478719 Ry :3S 002: 3S -11.515591350 Ry :3PP002: 3P* -7.843122879 Ry :3P 002: 3P -7.528874591 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.553 0.000 0.000 44.553 :1S 003: 1S -91.802499509 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060407 0.000000 14883.184459 14889.244866 :RTO002: 2 27.397197 0.000000 31233.451580 31260.848777 :RTO003: 3 71.052344 0.000000 1081.933793 1152.986137 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235905 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347767 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232259 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783369 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231360 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011920 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001130 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002723 :DIS : CHARGE DISTANCE ( 0.0011920 for atom 1 spin 1) 0.0005258 :BIG check (qbig,qrms,qtot) 0.397D-03 0.501D-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 5.42039 DISTAN 0.0001414 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002740 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 0.9369 Expected 0.4163 Next 0.4534 All 0.8981 :INFO : Bounds 0.452D-01 0.200D+00 0.221D+00 0.452D-01 :DIRM : MEMORY 8/8 RESCALE 4.774 RED 0.937 PRED 0.416 NEXT 0.453 :INFO : DMIXM and Projections 0.452D-01 0.453D+00 :DIRP : |BROYD|= 0.790D-03 |PRATT|= 0.130D-03 ANGLE= 77.4 DEGREES :DIRB : |BROYD|= 0.378D-02 |PRATT|= 0.625D-03 ANGLE= 54.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342916 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231558 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784632 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442484 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.064 0.000 0.000 16.064 partial forces :FOR003: 3.ATOM 88.434 0.000 0.000 -88.434 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.064 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.434 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.064000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.434000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE263:263. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42249E+00 :EFG001: EFG = 0.22992 *10**21 V / m**2 V20 TOT/SRF= 0.19912 0.02251 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11496 0.00000 0.00000 -0.11496 0.00000 0.00000 0.00000 -0.11496 0.00000 0.00000 -0.11496 0.00000 0.00000 0.00000 0.22992 0.00000 0.00000 0.22992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.18270 *10**21 V / m**2 V20 TOT/SRF= -1.89027 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09135 0.00000 0.00000 1.09135 0.00000 0.00000 0.00000 1.09135 0.00000 0.00000 1.09135 0.00000 0.00000 0.00000 -2.18270 0.00000 0.00000 -2.18270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12113 *10**21 V / m**2 V20 TOT/SRF= -0.97093 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56056 0.00000 0.00000 0.56056 0.00000 0.00000 0.00000 0.56056 0.00000 0.00000 0.56056 0.00000 0.00000 0.00000 -1.12113 0.00000 0.00000 -1.12113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.253 0.000 0.000 100.253 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.039 0.000 0.000 -133.039 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125078E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125078E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225447E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225447E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883096E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883096E-02 :DEN : DENSITY INTEGRALS = -6085.440002 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52162 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02766 0.52162 -0.54928 v5,v5c,v5x -1.21385 -0.45907 -0.75478 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00106 0.69816 -0.69710 v5,v5c,v5x 0.00106 0.69816 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990925 -5.0990577 -3.4999950 -3.4999950 -3.4938969 :EIG00006: -3.4938969 -3.4922408 -3.4909048 -2.6568545 -2.6568545 :EIG00011: -2.6566354 -2.6566354 -2.6543415 -2.6540482 -1.2935116 :EIG00016: -1.2933272 -1.2928332 -1.2925613 -1.2923073 -1.2923073 :EIG00021: -1.2919624 -1.2919624 -1.2913881 -1.2913317 -0.3411981 :EIG00026: -0.1913577 0.0510699 0.1604869 0.2196518 0.2196518 :EIG00031: 0.2365233 0.3187301 0.3268064 0.3268064 0.3348025 :EIG00036: 0.3936665 0.4072395 0.4072395 0.4357539 0.5386797 :EIG00041: 0.6562469 0.6797629 0.6797629 0.7232333 0.7356726 :EIG00046: 0.8017287 0.8206373 0.8206373 0.9997679 1.0036207 :EIG00051: 1.0964182 1.1740631 1.1740631 1.2265484 1.2309238 :EIG00056: 1.3162367 1.3192073 1.3192073 1.5213046 1.5213046 :EIG00061: 1.5232926 1.5232926 1.5713081 1.6142448 1.6514833 :EIG00066: 1.6514833 1.6726992 1.7211977 1.7273135 1.8539546 :EIG00071: 1.9640951 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181899 0.244034 2.00000000 :BAN00031: 31 0.222278 0.268856 2.00000000 :BAN00032: 32 0.235808 0.334236 2.00000000 :BAN00033: 33 0.265498 0.334236 2.00000000 :BAN00034: 34 0.273535 0.348210 2.00000000 :BAN00035: 35 0.287903 0.376481 2.00000000 :BAN00036: 36 0.298986 0.393671 1.93041327 :BAN00037: 37 0.338752 0.422923 1.89602276 :BAN00038: 38 0.339188 0.429664 1.86961477 :BAN00039: 39 0.369478 0.524318 0.19812784 :BAN00040: 40 0.370043 0.554680 0.10582137 :BAN00041: 41 0.439937 0.662213 0.00000000 :BAN00042: 42 0.439975 0.679792 0.00000000 :BAN00043: 43 0.601553 0.820716 0.00000000 :BAN00044: 44 0.605751 0.839669 0.00000000 :BAN00045: 45 0.631638 0.911787 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88775 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2509 0.0254 2.1570 4.3518 0.0000 1.3178 1.2578 1.2120 2.4633 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1639 -0.2508 6.0962 -3.4384 0.0148 -0.5095 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2801 0.1791 0.4126 0.2133 6.2361 0.3250 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.155727 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6251 -0.2168 0.0789 -0.2015 9.9194 -1.2921 0.0002 -2.0319 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3775 0.1365 1.0543 0.2175 0.0579 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.171902 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878392 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7828 6.0409 -2.6363 0.0086 -0.2626 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2390 0.1903 0.3358 0.2221 0.0987 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.115476 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304167342 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3182890673 = 26.1821306856 sum_i Sigma_oo(i)*n(i)/2= 81.971182019 *n/2= 82.0720483846 :EORB -0.698789792068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397038881 Ry :2S 001: 2S -59.323516806 Ry :2PP001: 2P* -51.025530737 Ry :2P 001: 2P -50.108124294 Ry :3S 001: 3S -5.989310933 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.018 0.000 0.000 -84.018 :1S 002: 1S -804.518826010 Ry :2S 002: 2S -99.917667624 Ry :2PP002: 2P* -88.775973222 Ry :2P 002: 2P -86.433441412 Ry :3S 002: 3S -11.515564341 Ry :3PP002: 3P* -7.843096119 Ry :3P 002: 3P -7.528848032 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.581 0.000 0.000 44.581 :1S 003: 1S -91.802512891 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060537 0.000000 14883.183905 14889.244442 :RTO002: 2 27.397089 0.000000 31233.451226 31260.848315 :RTO003: 3 71.052680 0.000000 1081.933800 1152.986480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5239318 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345060 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783924 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342916 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231558 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784632 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001178 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002239 :DIS : CHARGE DISTANCE ( 0.0008339 for atom 1 spin 1) 0.0003919 :BIG check (qbig,qrms,qtot) 0.278D-03 0.356D-03 0.392D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42034 DISTAN 0.0001293 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0001741 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 0.7877 Expected 0.4534 Next 0.6641 All 0.6493 :INFO : Bounds 0.697D-01 0.200D+00 0.151D+00 0.697D-01 :DIRM : MEMORY 8/8 RESCALE 4.673 RED 0.788 PRED 0.453 NEXT 0.664 :INFO : DMIXM and Projections 0.697D-01 0.664D+00 :DIRP : |BROYD|= 0.993D-03 |PRATT|= 0.180D-03 ANGLE= 86.0 DEGREES :DIRB : |BROYD|= 0.485D-02 |PRATT|= 0.624D-03 ANGLE= 62.5 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281517 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231792 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784546 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442419 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.235 0.000 0.000 16.235 partial forces :FOR003: 3.ATOM 88.458 0.000 0.000 -88.458 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.235 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.458 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.235000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.458000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE264:264. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.20510 *10**21 V / m**2 V20 TOT/SRF= 0.17762 0.02237 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10255 0.00000 0.00000 -0.10255 0.00000 0.00000 0.00000 -0.10255 0.00000 0.00000 -0.10255 0.00000 0.00000 0.00000 0.20510 0.00000 0.00000 0.20510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.17471 *10**21 V / m**2 V20 TOT/SRF= -1.88335 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08736 0.00000 0.00000 1.08736 0.00000 0.00000 0.00000 1.08736 0.00000 0.00000 1.08736 0.00000 0.00000 0.00000 -2.17471 0.00000 0.00000 -2.17471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43289E+00 :EFG003: EFG = -1.12063 *10**21 V / m**2 V20 TOT/SRF= -0.97050 -0.02388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56032 0.00000 0.00000 0.56032 0.00000 0.00000 0.00000 0.56032 0.00000 0.00000 0.56032 0.00000 0.00000 0.00000 -1.12063 0.00000 0.00000 -1.12063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.257 0.000 0.000 100.257 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.868 0.000 0.000 -132.868 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125990E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125990E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228610E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228610E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882632E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882632E-02 :DEN : DENSITY INTEGRALS = -6085.444899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02764 0.52165 -0.54928 v5,v5c,v5x -1.21391 -0.45917 -0.75474 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00105 0.69814 -0.69710 v5,v5c,v5x 0.00105 0.69814 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0990928 -5.0990580 -3.4999750 -3.4999750 -3.4938763 :EIG00006: -3.4938763 -3.4921126 -3.4907764 -2.6568547 -2.6568547 :EIG00011: -2.6566356 -2.6566356 -2.6543456 -2.6540523 -1.2934786 :EIG00016: -1.2932942 -1.2928006 -1.2925287 -1.2922794 -1.2922794 :EIG00021: -1.2919345 -1.2919345 -1.2913620 -1.2913056 -0.3411991 :EIG00026: -0.1913483 0.0510703 0.1604682 0.2196914 0.2196914 :EIG00031: 0.2365033 0.3187961 0.3268455 0.3268455 0.3348748 :EIG00036: 0.3936657 0.4072633 0.4072633 0.4357463 0.5386897 :EIG00041: 0.6562497 0.6797999 0.6797999 0.7232660 0.7356768 :EIG00046: 0.8017510 0.8206351 0.8206351 0.9997823 1.0036222 :EIG00051: 1.0964313 1.1740598 1.1740598 1.2265650 1.2309293 :EIG00056: 1.3162437 1.3192179 1.3192179 1.5213035 1.5213035 :EIG00061: 1.5232992 1.5232992 1.5713155 1.6142380 1.6514975 :EIG00066: 1.6514975 1.6727224 1.7211958 1.7273160 1.8539601 :EIG00071: 1.9641057 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181884 0.244057 2.00000000 :BAN00031: 31 0.222307 0.268884 2.00000000 :BAN00032: 32 0.235816 0.334283 2.00000000 :BAN00033: 33 0.265506 0.334283 2.00000000 :BAN00034: 34 0.273560 0.348274 2.00000000 :BAN00035: 35 0.287934 0.376518 2.00000000 :BAN00036: 36 0.299015 0.393670 1.93042102 :BAN00037: 37 0.338785 0.422937 1.89610867 :BAN00038: 38 0.339210 0.429674 1.86977805 :BAN00039: 39 0.369545 0.524347 0.19786892 :BAN00040: 40 0.370109 0.554685 0.10582334 :BAN00041: 41 0.439981 0.662216 0.00000000 :BAN00042: 42 0.440020 0.679828 0.00000000 :BAN00043: 43 0.601583 0.820732 0.00000000 :BAN00044: 44 0.605788 0.839676 0.00000000 :BAN00045: 45 0.631644 0.911795 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88777 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48221 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2506 0.0254 2.1570 4.3518 0.0000 1.3176 1.2581 1.2121 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1639 -0.2508 6.0962 -3.4383 0.0148 -0.5095 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2801 0.1791 0.4126 0.2133 6.2358 0.3250 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.190355 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6250 -0.2168 0.0789 -0.2015 9.9194 -1.2921 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3775 0.1365 1.0544 0.2175 0.0579 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.173467 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878431 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7829 6.0409 -2.6363 0.0086 -0.2626 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2390 0.1903 0.3359 0.2221 0.0987 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.115567 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302392721 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3182890673 = 26.1821306856 sum_i Sigma_oo(i)*n(i)/2= 81.971182019 *n/2= 82.0720483846 :EORB -0.698789792068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396981380 Ry :2S 001: 2S -59.323421011 Ry :2PP001: 2P* -51.025438653 Ry :2P 001: 2P -50.108031899 Ry :3S 001: 3S -5.989249283 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.084 0.000 0.000 -84.084 :1S 002: 1S -804.518779667 Ry :2S 002: 2S -99.917629065 Ry :2PP002: 2P* -88.775933671 Ry :2P 002: 2P -86.433401991 Ry :3S 002: 3S -11.515532554 Ry :3PP002: 3P* -7.843064615 Ry :3P 002: 3P -7.528816705 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.574 0.000 0.000 44.574 :1S 003: 1S -91.802537192 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060893 0.000000 14883.183064 14889.243957 :RTO002: 2 27.396941 0.000000 31233.450847 31260.847789 :RTO003: 3 71.052841 0.000000 1081.933849 1152.986691 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242883 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233150 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784308 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281517 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231792 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784546 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001358 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001750 :DIS : CHARGE DISTANCE ( 0.0003125 for atom 1 spin 1) 0.0002078 :BIG check (qbig,qrms,qtot) 0.104D-03 0.156D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42033 DISTAN 0.0001230 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000990 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 0.7836 Expected 0.6641 Next 0.7003 All 0.6046 :INFO : Bounds 0.115D+00 0.200D+00 0.143D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 4.345 RED 0.784 PRED 0.664 NEXT 0.700 :INFO : DMIXM and Projections 0.115D+00 0.700D+00 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.263D-03 ANGLE= 75.1 DEGREES :DIRB : |BROYD|= 0.553D-02 |PRATT|= 0.621D-03 ANGLE= 93.8 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343047 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232181 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784324 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.173 0.000 0.000 16.173 partial forces :FOR003: 3.ATOM 88.294 0.000 0.000 -88.294 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.173 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.294 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.173000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.294000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE265:265. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42230E+00 :EFG001: EFG = 0.17777 *10**21 V / m**2 V20 TOT/SRF= 0.15396 0.02204 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08889 0.00000 0.00000 -0.08889 0.00000 0.00000 0.00000 -0.08889 0.00000 0.00000 -0.08889 0.00000 0.00000 0.00000 0.17777 0.00000 0.00000 0.17777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.16438 *10**21 V / m**2 V20 TOT/SRF= -1.87440 -0.01049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08219 0.00000 0.00000 1.08219 0.00000 0.00000 0.00000 1.08219 0.00000 0.00000 1.08219 0.00000 0.00000 0.00000 -2.16438 0.00000 0.00000 -2.16438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.11994 *10**21 V / m**2 V20 TOT/SRF= -0.96989 -0.02373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55997 0.00000 0.00000 0.55997 0.00000 0.00000 0.00000 0.55997 0.00000 0.00000 0.55997 0.00000 0.00000 0.00000 -1.11994 0.00000 0.00000 -1.11994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.888 0.000 0.000 98.888 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.301 0.000 0.000 -132.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126898E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126898E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232648E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232648E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881681E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881681E-02 :DEN : DENSITY INTEGRALS = -6085.452777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45938 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02755 0.52174 -0.54929 v5,v5c,v5x -1.21407 -0.45938 -0.75469 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00103 0.69812 -0.69709 v5,v5c,v5x 0.00103 0.69812 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991105 -5.0990757 -3.4999146 -3.4999146 -3.4938159 :EIG00006: -3.4938159 -3.4919166 -3.4905802 -2.6568742 -2.6568742 :EIG00011: -2.6566551 -2.6566551 -2.6543734 -2.6540801 -1.2934267 :EIG00016: -1.2932423 -1.2927499 -1.2924780 -1.2922370 -1.2922370 :EIG00021: -1.2918920 -1.2918920 -1.2913224 -1.2912660 -0.3412050 :EIG00026: -0.1913317 0.0510753 0.1604331 0.2197503 0.2197503 :EIG00031: 0.2364842 0.3189074 0.3269067 0.3269067 0.3349930 :EIG00036: 0.3936861 0.4073007 0.4073007 0.4357635 0.5387242 :EIG00041: 0.6562507 0.6798714 0.6798714 0.7233347 0.7356874 :EIG00046: 0.8017984 0.8206448 0.8206448 0.9998113 1.0036323 :EIG00051: 1.0964633 1.1740489 1.1740489 1.2266153 1.2309513 :EIG00056: 1.3162609 1.3192430 1.3192430 1.5213035 1.5213035 :EIG00061: 1.5233277 1.5233277 1.5713364 1.6142068 1.6515294 :EIG00066: 1.6515294 1.6727733 1.7212022 1.7273058 1.8539780 :EIG00071: 1.9641408 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181852 0.244097 2.00000000 :BAN00031: 31 0.222354 0.268933 2.00000000 :BAN00032: 32 0.235818 0.334355 2.00000000 :BAN00033: 33 0.265514 0.334355 2.00000000 :BAN00034: 34 0.273603 0.348376 2.00000000 :BAN00035: 35 0.287989 0.376574 2.00000000 :BAN00036: 36 0.299077 0.393690 1.93044303 :BAN00037: 37 0.338841 0.422954 1.89622577 :BAN00038: 38 0.339251 0.429683 1.86999875 :BAN00039: 39 0.369651 0.524404 0.19749481 :BAN00040: 40 0.370215 0.554703 0.10583765 :BAN00041: 41 0.440069 0.662219 0.00000000 :BAN00042: 42 0.440108 0.679899 0.00000000 :BAN00043: 43 0.601642 0.820775 0.00000000 :BAN00044: 44 0.605860 0.839694 0.00000000 :BAN00045: 45 0.631673 0.911811 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88781 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48227 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5089 6.2500 0.0254 2.1570 4.3519 0.0000 1.3172 1.2586 1.2122 2.4619 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1640 -0.2508 6.0962 -3.4382 0.0148 -0.5095 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2801 0.1791 0.4127 0.2133 6.2352 0.3251 0.0210 0.2637 :VZZ001: EFG INSIDE SPHERE 1 = 0.234407 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124596 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1333 9.9773 0.0093 0.3881 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6250 -0.2168 0.0789 -0.2015 9.9194 -1.2920 0.0002 -2.0313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3776 0.1365 1.0544 0.2176 0.0579 0.3052 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.176376 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878471 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2307 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1378 -4.7829 6.0408 -2.6363 0.0086 -0.2626 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2390 0.1904 0.3359 0.2221 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115643 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.299633604 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3182890673 = 26.1821306856 sum_i Sigma_oo(i)*n(i)/2= 81.971182019 *n/2= 82.0720483846 :EORB -0.698789792068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396857534 Ry :2S 001: 2S -59.323229994 Ry :2PP001: 2P* -51.025253959 Ry :2P 001: 2P -50.107846676 Ry :3S 001: 3S -5.989131614 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.413 0.000 0.000 -83.413 :1S 002: 1S -804.518731790 Ry :2S 002: 2S -99.917581348 Ry :2PP002: 2P* -88.775886146 Ry :2P 002: 2P -86.433354450 Ry :3S 002: 3S -11.515484346 Ry :3PP002: 3P* -7.843016791 Ry :3P 002: 3P -7.528769012 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.491 0.000 0.000 44.491 :1S 003: 1S -91.802653095 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061707 0.000000 14883.181765 14889.243472 :RTO002: 2 27.396809 0.000000 31233.450177 31260.846986 :RTO003: 3 71.053962 0.000000 1081.934100 1152.988062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2338508 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233934 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343047 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232181 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784324 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007691 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001867 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000553 :DIS : CHARGE DISTANCE ( 0.0007691 for atom 1 spin 1) 0.0003370 :BIG check (qbig,qrms,qtot) 0.256D-03 0.324D-03 0.337D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42067 DISTAN 0.0001189 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002248 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 1.7450 Expected 0.7003 Next 0.2321 All 2.0977 :INFO : Bounds 0.576D-01 0.200D+00 0.431D+00 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.344 RED 1.745 PRED 0.700 NEXT 0.232 :INFO : DMIXM and Projections 0.576D-01 0.232D+00 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.127D-03 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.616D-02 |PRATT|= 0.651D-03 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280884 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232364 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784258 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442268 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.475 0.000 0.000 15.475 partial forces :FOR003: 3.ATOM 87.810 0.000 0.000 -87.810 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.475 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.810 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.475000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.810000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE266:266. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42235E+00 :EFG001: EFG = 0.21585 *10**21 V / m**2 V20 TOT/SRF= 0.18693 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10792 0.00000 0.00000 -0.10792 0.00000 0.00000 0.00000 -0.10792 0.00000 0.00000 -0.10792 0.00000 0.00000 0.00000 0.21585 0.00000 0.00000 0.21585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.17643 *10**21 V / m**2 V20 TOT/SRF= -1.88484 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08821 0.00000 0.00000 1.08821 0.00000 0.00000 0.00000 1.08821 0.00000 0.00000 1.08821 0.00000 0.00000 0.00000 -2.17643 0.00000 0.00000 -2.17643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12015 *10**21 V / m**2 V20 TOT/SRF= -0.97008 -0.02381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56007 0.00000 0.00000 0.56007 0.00000 0.00000 0.00000 0.56007 0.00000 0.00000 0.56007 0.00000 0.00000 0.00000 -1.12015 0.00000 0.00000 -1.12015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.583 0.000 0.000 97.583 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.491 0.000 0.000 -132.491 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125584E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125584E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229346E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229346E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882643E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882643E-02 :DEN : DENSITY INTEGRALS = -6085.450602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52174 -0.45928 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02755 0.52174 -0.54929 v5,v5c,v5x -1.21403 -0.45928 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69815 -0.69709 v5,v5c,v5x 0.00106 0.69815 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991114 -5.0990766 -3.4999261 -3.4999261 -3.4938279 :EIG00006: -3.4938279 -3.4920710 -3.4907349 -2.6568756 -2.6568756 :EIG00011: -2.6566565 -2.6566565 -2.6543696 -2.6540763 -1.2934294 :EIG00016: -1.2932450 -1.2927519 -1.2924800 -1.2922312 -1.2922312 :EIG00021: -1.2918862 -1.2918862 -1.2913137 -1.2912572 -0.3411974 :EIG00026: -0.1913311 0.0510837 0.1604565 0.2197026 0.2197026 :EIG00031: 0.2365110 0.3188317 0.3268624 0.3268624 0.3349065 :EIG00036: 0.3936967 0.4072748 0.4072748 0.4357816 0.5387341 :EIG00041: 0.6562563 0.6798398 0.6798398 0.7233036 0.7356896 :EIG00046: 0.8017767 0.8206575 0.8206575 0.9998016 1.0036380 :EIG00051: 1.0964522 1.1740525 1.1740525 1.2266091 1.2309642 :EIG00056: 1.3162588 1.3192407 1.3192407 1.5213073 1.5213073 :EIG00061: 1.5233342 1.5233342 1.5713415 1.6142113 1.6515198 :EIG00066: 1.6515198 1.6727512 1.7212109 1.7273021 1.8539816 :EIG00071: 1.9641356 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181868 0.244075 2.00000000 :BAN00031: 31 0.222323 0.268900 2.00000000 :BAN00032: 32 0.235806 0.334300 2.00000000 :BAN00033: 33 0.265505 0.334300 2.00000000 :BAN00034: 34 0.273576 0.348299 2.00000000 :BAN00035: 35 0.287952 0.376532 2.00000000 :BAN00036: 36 0.299057 0.393701 1.93043334 :BAN00037: 37 0.338803 0.422939 1.89611981 :BAN00038: 38 0.339229 0.429672 1.86979616 :BAN00039: 39 0.369571 0.524381 0.19781944 :BAN00040: 40 0.370136 0.554712 0.10583125 :BAN00041: 41 0.440024 0.662225 0.00000000 :BAN00042: 42 0.440063 0.679868 0.00000000 :BAN00043: 43 0.601614 0.820769 0.00000000 :BAN00044: 44 0.605824 0.839693 0.00000000 :BAN00045: 45 0.631676 0.911810 0.00000000 Energy to separate low and high energystates: -0.00628 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234863 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5089 6.2504 0.0254 2.1570 4.3519 0.0000 1.3176 1.2581 1.2121 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1640 -0.2508 6.0962 -3.4382 0.0148 -0.5094 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2801 0.1791 0.4127 0.2133 6.2357 0.3250 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.188560 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124494 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6250 -0.2168 0.0789 -0.2015 9.9194 -1.2920 0.0002 -2.0313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3776 0.1365 1.0544 0.2175 0.0579 0.3052 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.173859 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878420 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7829 6.0408 -2.6363 0.0086 -0.2626 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2390 0.1904 0.3359 0.2221 0.0987 0.2564 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.115542 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300784423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3182890673 = 26.1821306856 sum_i Sigma_oo(i)*n(i)/2= 81.971182019 *n/2= 82.0720483846 :EORB -0.698789792068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396837796 Ry :2S 001: 2S -59.323296031 Ry :2PP001: 2P* -51.025310339 Ry :2P 001: 2P -50.107903893 Ry :3S 001: 3S -5.989196103 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.579 0.000 0.000 -82.579 :1S 002: 1S -804.518751176 Ry :2S 002: 2S -99.917581852 Ry :2PP002: 2P* -88.775888834 Ry :2P 002: 2P -86.433356855 Ry :3S 002: 3S -11.515482326 Ry :3PP002: 3P* -7.843014716 Ry :3P 002: 3P -7.528766922 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.490 0.000 0.000 44.490 :1S 003: 1S -91.802631408 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061448 0.000000 14883.182233 14889.243681 :RTO002: 2 27.396523 0.000000 31233.449921 31260.846444 :RTO003: 3 71.053839 0.000000 1081.934008 1152.987847 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342334 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232921 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784196 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280884 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232364 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784258 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002071 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000610 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000622 :DIS : CHARGE DISTANCE ( 0.0002071 for atom 1 spin 1) 0.0001101 :BIG check (qbig,qrms,qtot) 0.690D-04 0.917D-04 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42102 DISTAN 0.0000499 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000516 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 0.3381 Expected 0.2321 Next 0.5219 All 0.2388 :INFO : Bounds 0.115D+00 0.200D+00 0.192D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 4.131 RED 0.338 PRED 0.232 NEXT 0.522 :INFO : DMIXM and Projections 0.115D+00 0.522D+00 :DIRP : |BROYD|= 0.763D-03 |PRATT|= 0.101D-03 ANGLE= 42.1 DEGREES :DIRB : |BROYD|= 0.225D-02 |PRATT|= 0.310D-03 ANGLE= 34.0 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342817 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784022 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442360 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.004 0.000 0.000 15.004 partial forces :FOR003: 3.ATOM 88.001 0.000 0.000 -88.001 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.004 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.001 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.004000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.001000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE267:267. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42240E+00 :EFG001: EFG = 0.22728 *10**21 V / m**2 V20 TOT/SRF= 0.19683 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11364 0.00000 0.00000 -0.11364 0.00000 0.00000 0.00000 -0.11364 0.00000 0.00000 -0.11364 0.00000 0.00000 0.00000 0.22728 0.00000 0.00000 0.22728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.18045 *10**21 V / m**2 V20 TOT/SRF= -1.88833 -0.01064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09023 0.00000 0.00000 1.09023 0.00000 0.00000 0.00000 1.09023 0.00000 0.00000 1.09023 0.00000 0.00000 0.00000 -2.18045 0.00000 0.00000 -2.18045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12043 *10**21 V / m**2 V20 TOT/SRF= -0.97032 -0.02384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56021 0.00000 0.00000 0.56021 0.00000 0.00000 0.00000 0.56021 0.00000 0.00000 0.56021 0.00000 0.00000 0.00000 -1.12043 0.00000 0.00000 -1.12043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.654 0.000 0.000 97.654 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.732 0.000 0.000 -132.732 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125375E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125375E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227849E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227849E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883067E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883067E-02 :DEN : DENSITY INTEGRALS = -6085.451427 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52172 -0.45928 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52172 -0.54929 v5,v5c,v5x -1.21404 -0.45928 -0.75477 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00108 0.69817 -0.69709 v5,v5c,v5x 0.00108 0.69817 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991272 -5.0990924 -3.4999176 -3.4999176 -3.4938196 :EIG00006: -3.4938196 -3.4920932 -3.4907571 -2.6568929 -2.6568929 :EIG00011: -2.6566738 -2.6566738 -2.6543847 -2.6540914 -1.2934134 :EIG00016: -1.2932290 -1.2927358 -1.2924639 -1.2922131 -1.2922131 :EIG00021: -1.2918682 -1.2918682 -1.2912948 -1.2912384 -0.3411803 :EIG00026: -0.1913155 0.0510933 0.1604766 0.2197083 0.2197083 :EIG00031: 0.2365320 0.3188274 0.3268676 0.3268676 0.3349034 :EIG00036: 0.3937110 0.4072831 0.4072831 0.4357985 0.5387421 :EIG00041: 0.6562694 0.6798446 0.6798446 0.7233055 0.7357021 :EIG00046: 0.8017876 0.8206657 0.8206657 0.9998091 1.0036439 :EIG00051: 1.0964587 1.1740671 1.1740671 1.2266146 1.2309735 :EIG00056: 1.3162726 1.3192508 1.3192508 1.5213194 1.5213194 :EIG00061: 1.5233400 1.5233400 1.5713508 1.6142276 1.6515264 :EIG00066: 1.6515264 1.6727565 1.7212251 1.7273168 1.8539870 :EIG00071: 1.9641448 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181888 0.244083 2.00000000 :BAN00031: 31 0.222332 0.268907 2.00000000 :BAN00032: 32 0.235819 0.334303 2.00000000 :BAN00033: 33 0.265518 0.334303 2.00000000 :BAN00034: 34 0.273585 0.348297 2.00000000 :BAN00035: 35 0.287958 0.376537 2.00000000 :BAN00036: 36 0.299060 0.393715 1.93042952 :BAN00037: 37 0.338809 0.422951 1.89609217 :BAN00038: 38 0.339238 0.429686 1.86974564 :BAN00039: 39 0.369567 0.524387 0.19789850 :BAN00040: 40 0.370132 0.554724 0.10583418 :BAN00041: 41 0.440024 0.662238 0.00000000 :BAN00042: 42 0.440063 0.679873 0.00000000 :BAN00043: 43 0.601615 0.820776 0.00000000 :BAN00044: 44 0.605823 0.839703 0.00000000 :BAN00045: 45 0.631683 0.911821 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5089 6.2505 0.0254 2.1570 4.3519 0.0000 1.3176 1.2580 1.2120 2.4628 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1639 -0.2508 6.0962 -3.4382 0.0148 -0.5094 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2801 0.1791 0.4127 0.2133 6.2358 0.3251 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.178761 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6250 -0.2167 0.0789 -0.2015 9.9194 -1.2920 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3775 0.1365 1.0543 0.2176 0.0579 0.3052 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.173393 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878428 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7829 6.0409 -2.6363 0.0086 -0.2626 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2390 0.1904 0.3359 0.2221 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115557 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300438955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3182890673 = 26.1821306856 sum_i Sigma_oo(i)*n(i)/2= 81.971182019 *n/2= 82.0720483846 :EORB -0.698789792068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396810589 Ry :2S 001: 2S -59.323302803 Ry :2PP001: 2P* -51.025313307 Ry :2P 001: 2P -50.107907183 Ry :3S 001: 3S -5.989199937 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.641 0.000 0.000 -82.641 :1S 002: 1S -804.518745453 Ry :2S 002: 2S -99.917563177 Ry :2PP002: 2P* -88.775871633 Ry :2P 002: 2P -86.433339467 Ry :3S 002: 3S -11.515465104 Ry :3PP002: 3P* -7.842997587 Ry :3P 002: 3P -7.528749881 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.527 0.000 0.000 44.527 :1S 003: 1S -91.802667767 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061305 0.000000 14883.182737 14889.244042 :RTO002: 2 27.396420 0.000000 31233.449075 31260.845495 :RTO003: 3 71.054559 0.000000 1081.934012 1152.988572 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243080 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342916 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232616 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784275 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342817 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784022 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001250 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000290 :DIS : CHARGE DISTANCE ( 0.0001250 for atom 1 spin 1) 0.0000685 :BIG check (qbig,qrms,qtot) 0.417D-04 0.565D-04 0.685D-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 5.42150 DISTAN 0.0000340 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000327 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 0.6583 Expected 0.5219 Next 0.5900 All 0.6388 :INFO : Bounds 0.180D+00 0.200D+00 0.170D+00 0.170D+00 :DIRM : MEMORY 8/8 RESCALE 3.924 RED 0.658 PRED 0.522 NEXT 0.590 :INFO : DMIXM and Projections 0.170D+00 0.590D+00 :DIRP : |BROYD|= 0.243D-03 |PRATT|= 0.964D-04 ANGLE= 80.2 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.290D-03 ANGLE= 96.2 DEGREES MSEC1 MIXING SCHEME WITH 0.170 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342731 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784024 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.013 0.000 0.000 15.013 partial forces :FOR003: 3.ATOM 88.205 0.000 0.000 -88.205 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.013 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.205 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.013000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.205000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE268:268. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42242E+00 :EFG001: EFG = 0.23043 *10**21 V / m**2 V20 TOT/SRF= 0.19956 0.02220 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11522 0.00000 0.00000 -0.11522 0.00000 0.00000 0.00000 -0.11522 0.00000 0.00000 -0.11522 0.00000 0.00000 0.00000 0.23043 0.00000 0.00000 0.23043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.18095 *10**21 V / m**2 V20 TOT/SRF= -1.88876 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09048 0.00000 0.00000 1.09048 0.00000 0.00000 0.00000 1.09048 0.00000 0.00000 1.09048 0.00000 0.00000 0.00000 -2.18095 0.00000 0.00000 -2.18095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12057 *10**21 V / m**2 V20 TOT/SRF= -0.97045 -0.02384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56029 0.00000 0.00000 0.56029 0.00000 0.00000 0.00000 0.56029 0.00000 0.00000 0.56029 0.00000 0.00000 0.00000 -1.12057 0.00000 0.00000 -1.12057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.180 0.000 0.000 98.180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.863 0.000 0.000 -132.863 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125116E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125116E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227093E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227093E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882952E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882952E-02 :DEN : DENSITY INTEGRALS = -6085.450574 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45927 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52171 -0.54929 v5,v5c,v5x -1.21404 -0.45927 -0.75478 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991305 -5.0990958 -3.4999229 -3.4999229 -3.4938249 :EIG00006: -3.4938249 -3.4921142 -3.4907782 -2.6568964 -2.6568964 :EIG00011: -2.6566773 -2.6566773 -2.6543880 -2.6540948 -1.2934154 :EIG00016: -1.2932310 -1.2927378 -1.2924659 -1.2922156 -1.2922156 :EIG00021: -1.2918706 -1.2918706 -1.2912974 -1.2912410 -0.3411757 :EIG00026: -0.1913121 0.0510920 0.1604811 0.2197047 0.2197047 :EIG00031: 0.2365352 0.3188174 0.3268638 0.3268638 0.3348944 :EIG00036: 0.3937097 0.4072818 0.4072818 0.4357983 0.5387375 :EIG00041: 0.6562717 0.6798413 0.6798413 0.7233018 0.7357042 :EIG00046: 0.8017901 0.8206645 0.8206645 0.9998085 1.0036422 :EIG00051: 1.0964569 1.1740720 1.1740720 1.2266132 1.2309705 :EIG00056: 1.3162768 1.3192515 1.3192515 1.5213225 1.5213225 :EIG00061: 1.5233369 1.5233369 1.5713496 1.6142332 1.6515251 :EIG00066: 1.6515251 1.6727552 1.7212265 1.7273217 1.8539846 :EIG00071: 1.9641450 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181893 0.244081 2.00000000 :BAN00031: 31 0.222330 0.268904 2.00000000 :BAN00032: 32 0.235820 0.334298 2.00000000 :BAN00033: 33 0.265518 0.334298 2.00000000 :BAN00034: 34 0.273582 0.348288 2.00000000 :BAN00035: 35 0.287954 0.376533 2.00000000 :BAN00036: 36 0.299053 0.393714 1.93042696 :BAN00037: 37 0.338804 0.422953 1.89608086 :BAN00038: 38 0.339234 0.429689 1.86972297 :BAN00039: 39 0.369557 0.524383 0.19793593 :BAN00040: 40 0.370121 0.554721 0.10583328 :BAN00041: 41 0.440016 0.662240 0.00000000 :BAN00042: 42 0.440055 0.679870 0.00000000 :BAN00043: 43 0.601611 0.820774 0.00000000 :BAN00044: 44 0.605817 0.839704 0.00000000 :BAN00045: 45 0.631681 0.911821 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48223 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234980 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2506 0.0254 2.1570 4.3518 0.0000 1.3177 1.2580 1.2120 2.4629 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1639 -0.2508 6.0962 -3.4383 0.0148 -0.5094 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2801 0.1791 0.4126 0.2133 6.2358 0.3250 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.173697 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6250 -0.2167 0.0789 -0.2015 9.9194 -1.2920 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3775 0.1365 1.0543 0.2176 0.0579 0.3052 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.173541 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878423 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7829 6.0409 -2.6363 0.0086 -0.2626 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2390 0.1904 0.3359 0.2221 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115538 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300700818 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3182890673 = 26.1821306856 sum_i Sigma_oo(i)*n(i)/2= 81.971182019 *n/2= 82.0720483846 :EORB -0.698789792068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396818906 Ry :2S 001: 2S -59.323320909 Ry :2PP001: 2P* -51.025330425 Ry :2P 001: 2P -50.107924381 Ry :3S 001: 3S -5.989211734 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.953 0.000 0.000 -82.953 :1S 002: 1S -804.518756386 Ry :2S 002: 2S -99.917571170 Ry :2PP002: 2P* -88.775880116 Ry :2P 002: 2P -86.433347888 Ry :3S 002: 3S -11.515468021 Ry :3PP002: 3P* -7.843000420 Ry :3P 002: 3P -7.528752623 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.543 0.000 0.000 44.543 :1S 003: 1S -91.802674379 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061229 0.000000 14883.183011 14889.244240 :RTO002: 2 27.396401 0.000000 31233.449065 31260.845465 :RTO003: 3 71.054699 0.000000 1081.934041 1152.988740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232440 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342731 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784024 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001998 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000357 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000206 :DIS : CHARGE DISTANCE ( 0.0001998 for atom 1 spin 1) 0.0000854 :BIG check (qbig,qrms,qtot) 0.666D-04 0.833D-04 0.854D-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 5.42162 DISTAN 0.0000342 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000569 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 1.4211 Expected 0.5900 Next 0.2688 All 1.6721 :INFO : Bounds 0.101D+00 0.200D+00 0.372D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.989 RED 1.421 PRED 0.590 NEXT 0.269 :INFO : DMIXM and Projections 0.101D+00 0.269D+00 :DIRP : |BROYD|= 0.394D-03 |PRATT|= 0.590D-04 ANGLE= 44.4 DEGREES :DIRB : |BROYD|= 0.176D-02 |PRATT|= 0.291D-03 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281995 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342614 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232295 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784094 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442394 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.227 0.000 0.000 15.227 partial forces :FOR003: 3.ATOM 88.320 0.000 0.000 -88.320 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.227 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.320 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.227000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.320000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE269:269. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42240E+00 :EFG001: EFG = 0.21735 *10**21 V / m**2 V20 TOT/SRF= 0.18823 0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10867 0.00000 0.00000 -0.10867 0.00000 0.00000 0.00000 -0.10867 0.00000 0.00000 -0.10867 0.00000 0.00000 0.00000 0.21735 0.00000 0.00000 0.21735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.17597 *10**21 V / m**2 V20 TOT/SRF= -1.88444 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08798 0.00000 0.00000 1.08798 0.00000 0.00000 0.00000 1.08798 0.00000 0.00000 1.08798 0.00000 0.00000 0.00000 -2.17597 0.00000 0.00000 -2.17597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12039 *10**21 V / m**2 V20 TOT/SRF= -0.97028 -0.02379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56019 0.00000 0.00000 0.56019 0.00000 0.00000 0.00000 0.56019 0.00000 0.00000 0.56019 0.00000 0.00000 0.00000 -1.12039 0.00000 0.00000 -1.12039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.038 0.000 0.000 99.038 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.884 0.000 0.000 -132.884 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125233E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125233E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228157E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228157E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882278E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882278E-02 :DEN : DENSITY INTEGRALS = -6085.451758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52170 -0.54929 v5,v5c,v5x -1.21407 -0.45931 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69817 -0.69709 v5,v5c,v5x 0.00109 0.69817 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991270 -5.0990923 -3.4999220 -3.4999220 -3.4938239 :EIG00006: -3.4938239 -3.4920694 -3.4907333 -2.6568924 -2.6568924 :EIG00011: -2.6566733 -2.6566733 -2.6543868 -2.6540936 -1.2934072 :EIG00016: -1.2932228 -1.2927300 -1.2924580 -1.2922117 -1.2922117 :EIG00021: -1.2918667 -1.2918667 -1.2912949 -1.2912385 -0.3411761 :EIG00026: -0.1913081 0.0510864 0.1604704 0.2197181 0.2197181 :EIG00031: 0.2365221 0.3188388 0.3268769 0.3268769 0.3349199 :EIG00036: 0.3937030 0.4072894 0.4072894 0.4357890 0.5387324 :EIG00041: 0.6562715 0.6798542 0.6798542 0.7233127 0.7357056 :EIG00046: 0.8018013 0.8206583 0.8206583 0.9998126 1.0036387 :EIG00051: 1.0964586 1.1740722 1.1740722 1.2266182 1.2309648 :EIG00056: 1.3162819 1.3192544 1.3192544 1.5213224 1.5213224 :EIG00061: 1.5233335 1.5233335 1.5713480 1.6142319 1.6515285 :EIG00066: 1.6515285 1.6727632 1.7212226 1.7273249 1.8539819 :EIG00071: 1.9641475 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181887 0.244086 2.00000000 :BAN00031: 31 0.222340 0.268910 2.00000000 :BAN00032: 32 0.235822 0.334313 2.00000000 :BAN00033: 33 0.265519 0.334313 2.00000000 :BAN00034: 34 0.273589 0.348309 2.00000000 :BAN00035: 35 0.287962 0.376545 2.00000000 :BAN00036: 36 0.299057 0.393707 1.93042921 :BAN00037: 37 0.338812 0.422957 1.89611841 :BAN00038: 38 0.339237 0.429692 1.86979204 :BAN00039: 39 0.369578 0.524390 0.19782735 :BAN00040: 40 0.370143 0.554716 0.10583299 :BAN00041: 41 0.440028 0.662239 0.00000000 :BAN00042: 42 0.440067 0.679883 0.00000000 :BAN00043: 43 0.601620 0.820777 0.00000000 :BAN00044: 44 0.605829 0.839705 0.00000000 :BAN00045: 45 0.631679 0.911822 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48224 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5089 6.2505 0.0254 2.1570 4.3519 0.0000 1.3176 1.2582 1.2121 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1640 -0.2508 6.0962 -3.4382 0.0148 -0.5094 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2801 0.1791 0.4127 0.2133 6.2357 0.3251 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.187775 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6250 -0.2167 0.0789 -0.2015 9.9194 -1.2920 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3775 0.1365 1.0543 0.2176 0.0579 0.3052 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.174840 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878433 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1379 -4.7829 6.0409 -2.6363 0.0086 -0.2626 0.0015 -0.4351 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2390 0.1904 0.3359 0.2221 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115548 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300235110 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3182890673 = 26.1821306856 sum_i Sigma_oo(i)*n(i)/2= 81.971182019 *n/2= 82.0720483846 :EORB -0.698789792068 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396804619 Ry :2S 001: 2S -59.323289990 Ry :2PP001: 2P* -51.025301165 Ry :2P 001: 2P -50.107894979 Ry :3S 001: 3S -5.989194301 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.484 0.000 0.000 -83.484 :1S 002: 1S -804.518749187 Ry :2S 002: 2S -99.917569503 Ry :2PP002: 2P* -88.775877980 Ry :2P 002: 2P -86.433345815 Ry :3S 002: 3S -11.515462380 Ry :3PP002: 3P* -7.842994769 Ry :3P 002: 3P -7.528746903 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.547 0.000 0.000 44.547 :1S 003: 1S -91.802678656 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061368 0.000000 14883.182722 14889.244090 :RTO002: 2 27.396347 0.000000 31233.449143 31260.845491 :RTO003: 3 71.054606 0.000000 1081.934113 1152.988719 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243450 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342744 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232551 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784326 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281995 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342614 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232295 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784094 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000589 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000281 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DIS : CHARGE DISTANCE ( 0.0000589 for atom 1 spin 1) 0.0000367 :BIG check (qbig,qrms,qtot) 0.196D-04 0.283D-04 0.367D-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 5.42162 DISTAN 0.0000206 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000151 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 0.4650 Expected 0.2688 Next 0.7269 All 0.2841 :INFO : Bounds 0.200D+00 0.200D+00 0.138D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 3.732 RED 0.465 PRED 0.269 NEXT 0.727 :INFO : DMIXM and Projections 0.138D+00 0.727D+00 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.451D-04 ANGLE= 47.5 DEGREES :DIRB : |BROYD|= 0.352D-03 |PRATT|= 0.112D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281795 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342569 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232378 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784156 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442375 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.554 0.000 0.000 15.554 partial forces :FOR003: 3.ATOM 88.337 0.000 0.000 -88.337 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.554 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.337 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.554000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.337000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE270:270. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.21594 *10**21 V / m**2 V20 TOT/SRF= 0.18701 0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10797 0.00000 0.00000 -0.10797 0.00000 0.00000 0.00000 -0.10797 0.00000 0.00000 -0.10797 0.00000 0.00000 0.00000 0.21594 0.00000 0.00000 0.21594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.17572 *10**21 V / m**2 V20 TOT/SRF= -1.88423 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08786 0.00000 0.00000 1.08786 0.00000 0.00000 0.00000 1.08786 0.00000 0.00000 1.08786 0.00000 0.00000 0.00000 -2.17572 0.00000 0.00000 -2.17572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12026 *10**21 V / m**2 V20 TOT/SRF= -0.97018 -0.02378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56013 0.00000 0.00000 0.56013 0.00000 0.00000 0.00000 0.56013 0.00000 0.00000 0.56013 0.00000 0.00000 0.00000 -1.12026 0.00000 0.00000 -1.12026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.279 0.000 0.000 99.279 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.927 0.000 0.000 -132.927 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124922E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124922E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228137E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228137E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881999E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881999E-02 :DEN : DENSITY INTEGRALS = -6085.452193 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52170 -0.54929 v5,v5c,v5x -1.21407 -0.45931 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69817 -0.69708 v5,v5c,v5x 0.00109 0.69817 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991243 -5.0990896 -3.4999202 -3.4999202 -3.4938221 :EIG00006: -3.4938221 -3.4920684 -3.4907323 -2.6568895 -2.6568895 :EIG00011: -2.6566704 -2.6566704 -2.6543846 -2.6540913 -1.2934060 :EIG00016: -1.2932216 -1.2927288 -1.2924569 -1.2922112 -1.2922112 :EIG00021: -1.2918662 -1.2918662 -1.2912947 -1.2912383 -0.3411766 :EIG00026: -0.1913079 0.0510843 0.1604695 0.2197180 0.2197180 :EIG00031: 0.2365218 0.3188385 0.3268770 0.3268770 0.3349202 :EIG00036: 0.3937036 0.4072892 0.4072892 0.4357902 0.5387301 :EIG00041: 0.6562709 0.6798553 0.6798553 0.7233128 0.7357068 :EIG00046: 0.8018018 0.8206566 0.8206566 0.9998126 1.0036376 :EIG00051: 1.0964570 1.1740719 1.1740719 1.2266190 1.2309627 :EIG00056: 1.3162827 1.3192543 1.3192543 1.5213223 1.5213223 :EIG00061: 1.5233321 1.5233321 1.5713468 1.6142310 1.6515283 :EIG00066: 1.6515283 1.6727625 1.7212222 1.7273246 1.8539805 :EIG00071: 1.9641470 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181886 0.244085 2.00000000 :BAN00031: 31 0.222340 0.268910 2.00000000 :BAN00032: 32 0.235821 0.334313 2.00000000 :BAN00033: 33 0.265518 0.334313 2.00000000 :BAN00034: 34 0.273588 0.348310 2.00000000 :BAN00035: 35 0.287962 0.376545 2.00000000 :BAN00036: 36 0.299056 0.393708 1.93042979 :BAN00037: 37 0.338812 0.422957 1.89611729 :BAN00038: 38 0.339237 0.429692 1.86979013 :BAN00039: 39 0.369578 0.524390 0.19782754 :BAN00040: 40 0.370143 0.554714 0.10583525 :BAN00041: 41 0.440028 0.662239 0.00000000 :BAN00042: 42 0.440067 0.679884 0.00000000 :BAN00043: 43 0.601621 0.820776 0.00000000 :BAN00044: 44 0.605830 0.839705 0.00000000 :BAN00045: 45 0.631678 0.911821 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235479 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2514 0.0254 2.1568 4.3518 0.0000 1.3148 1.2618 1.2137 2.4611 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0954 -3.4387 0.0151 -0.5026 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1789 0.4132 0.2129 6.2363 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.451366 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124157 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6358 -0.2161 0.0756 -0.2025 9.9194 -1.2920 0.0002 -2.0381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3666 0.1372 1.0575 0.2169 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.165454 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878211 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6363 0.0087 -0.2615 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2420 0.1890 0.3357 0.2219 0.0986 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117327 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304814443 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3732650393 = 26.1889052685 sum_i Sigma_oo(i)*n(i)/2= 82.0136674778 *n/2= 82.0280541274 :EORB -0.68424143543 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396781566 Ry :2S 001: 2S -59.323275701 Ry :2PP001: 2P* -51.025285697 Ry :2P 001: 2P -50.107879615 Ry :3S 001: 3S -5.989192419 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.620 0.000 0.000 -83.620 :1S 002: 1S -804.518748165 Ry :2S 002: 2S -99.917569811 Ry :2PP002: 2P* -88.775878178 Ry :2P 002: 2P -86.433346028 Ry :3S 002: 3S -11.515461619 Ry :3PP002: 3P* -7.842993990 Ry :3P 002: 3P -7.528746098 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.546 0.000 0.000 44.546 :1S 003: 1S -91.802674995 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061217 0.000000 14883.182524 14889.243740 :RTO002: 2 27.388883 0.000000 31233.449168 31260.838052 :RTO003: 3 71.053959 0.000000 1081.934150 1152.988108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242397 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348490 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229546 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281795 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342569 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232378 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784156 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002570 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001783 :DIS : CHARGE DISTANCE ( 0.0012519 for atom 1 spin 1) 0.0005624 :BIG check (qbig,qrms,qtot) 0.417D-03 0.527D-03 0.562D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42165 DISTAN 0.0001959 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003285 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 16.8114 Expected 0.7269 Next 0.0399 All 20.3240 :INFO : Bounds 0.688D-01 0.200D+00 0.251D+01 0.688D-01 :DIRM : MEMORY 8/8 RESCALE 3.702 RED 16.811 PRED 0.727 NEXT 0.040 :INFO : DMIXM and Projections 0.688D-01 0.399D-01 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.213D-03 ANGLE= 58.8 DEGREES :DIRB : |BROYD|= 0.394D-03 |PRATT|= 0.113D-02 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342654 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784094 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432471 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.659 0.000 0.000 15.659 partial forces :FOR003: 3.ATOM 88.381 0.000 0.000 -88.381 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.659 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.381 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.659000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.381000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE271:271. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42240E+00 :EFG001: EFG = 0.21932 *10**21 V / m**2 V20 TOT/SRF= 0.18994 0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10966 0.00000 0.00000 -0.10966 0.00000 0.00000 0.00000 -0.10966 0.00000 0.00000 -0.10966 0.00000 0.00000 0.00000 0.21932 0.00000 0.00000 0.21932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.17689 *10**21 V / m**2 V20 TOT/SRF= -1.88524 -0.01057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08844 0.00000 0.00000 1.08844 0.00000 0.00000 0.00000 1.08844 0.00000 0.00000 1.08844 0.00000 0.00000 0.00000 -2.17689 0.00000 0.00000 -2.17689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12037 *10**21 V / m**2 V20 TOT/SRF= -0.97027 -0.02380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56019 0.00000 0.00000 0.56019 0.00000 0.00000 0.00000 0.56019 0.00000 0.00000 0.56019 0.00000 0.00000 0.00000 -1.12037 0.00000 0.00000 -1.12037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.962 0.000 0.000 98.962 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.915 0.000 0.000 -132.915 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125170E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125170E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228094E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228094E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882409E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882409E-02 :DEN : DENSITY INTEGRALS = -6085.451766 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45929 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02759 0.52170 -0.54928 v5,v5c,v5x -1.21405 -0.45929 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69817 -0.69709 v5,v5c,v5x 0.00109 0.69817 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991273 -5.0990926 -3.4999204 -3.4999204 -3.4938223 :EIG00006: -3.4938223 -3.4920755 -3.4907394 -2.6568926 -2.6568926 :EIG00011: -2.6566736 -2.6566736 -2.6543864 -2.6540931 -1.2934085 :EIG00016: -1.2932241 -1.2927312 -1.2924593 -1.2922119 -1.2922119 :EIG00021: -1.2918670 -1.2918670 -1.2912949 -1.2912385 -0.3411758 :EIG00026: -0.1913093 0.0510871 0.1604750 0.2197171 0.2197171 :EIG00031: 0.2365268 0.3188353 0.3268757 0.3268757 0.3349161 :EIG00036: 0.3937064 0.4072887 0.4072887 0.4357925 0.5387315 :EIG00041: 0.6562715 0.6798511 0.6798511 0.7233090 0.7357062 :EIG00046: 0.8017974 0.8206581 0.8206581 0.9998112 1.0036387 :EIG00051: 1.0964571 1.1740723 1.1740723 1.2266147 1.2309645 :EIG00056: 1.3162798 1.3192529 1.3192529 1.5213220 1.5213220 :EIG00061: 1.5233324 1.5233324 1.5713473 1.6142337 1.6515269 :EIG00066: 1.6515269 1.6727598 1.7212233 1.7273250 1.8539813 :EIG00071: 1.9641453 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181890 0.244086 2.00000000 :BAN00031: 31 0.222339 0.268911 2.00000000 :BAN00032: 32 0.235824 0.334312 2.00000000 :BAN00033: 33 0.265520 0.334312 2.00000000 :BAN00034: 34 0.273589 0.348307 2.00000000 :BAN00035: 35 0.287962 0.376544 2.00000000 :BAN00036: 36 0.299055 0.393711 1.93042859 :BAN00037: 37 0.338813 0.422957 1.89610738 :BAN00038: 38 0.339239 0.429693 1.86977382 :BAN00039: 39 0.369576 0.524388 0.19785412 :BAN00040: 40 0.370141 0.554717 0.10583608 :BAN00041: 41 0.440026 0.662239 0.00000000 :BAN00042: 42 0.440065 0.679880 0.00000000 :BAN00043: 43 0.601618 0.820774 0.00000000 :BAN00044: 44 0.605826 0.839704 0.00000000 :BAN00045: 45 0.631678 0.911822 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235472 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2514 0.0254 2.1568 4.3517 0.0000 1.3148 1.2618 1.2137 2.4611 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0953 -3.4387 0.0151 -0.5026 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1789 0.4132 0.2129 6.2363 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.449073 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6358 -0.2161 0.0756 -0.2025 9.9194 -1.2920 0.0002 -2.0381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3666 0.1372 1.0575 0.2169 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.164878 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878217 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6363 0.0087 -0.2615 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2420 0.1890 0.3357 0.2219 0.0986 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117345 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304903500 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3732650393 = 26.1889052685 sum_i Sigma_oo(i)*n(i)/2= 82.0136674778 *n/2= 82.0280541274 :EORB -0.68424143543 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396800015 Ry :2S 001: 2S -59.323291916 Ry :2PP001: 2P* -51.025302366 Ry :2P 001: 2P -50.107896243 Ry :3S 001: 3S -5.989195686 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.428 0.000 0.000 -83.428 :1S 002: 1S -804.518747880 Ry :2S 002: 2S -99.917568180 Ry :2PP002: 2P* -88.775876590 Ry :2P 002: 2P -86.433344433 Ry :3S 002: 3S -11.515462958 Ry :3PP002: 3P* -7.842995357 Ry :3P 002: 3P -7.528747519 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.552 0.000 0.000 44.552 :1S 003: 1S -91.802672484 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061135 0.000000 14883.182705 14889.243840 :RTO002: 2 27.388913 0.000000 31233.449147 31260.838060 :RTO003: 3 71.054064 0.000000 1081.934091 1152.988155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242367 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229577 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782165 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281894 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342654 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784094 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011944 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002448 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001698 :DIS : CHARGE DISTANCE ( 0.0011944 for atom 1 spin 1) 0.0005363 :BIG check (qbig,qrms,qtot) 0.398D-03 0.503D-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 5.42159 DISTAN 0.0001888 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003187 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 0.9669 Expected 0.0399 Next 0.0267 All 0.9699 :INFO : Bounds 0.709D-01 0.200D+00 0.374D+01 0.709D-01 :DIRM : MEMORY 8/8 RESCALE 3.683 RED 0.967 PRED 0.040 NEXT 0.027 :INFO : DMIXM and Projections 0.709D-01 0.267D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.210D-03 ANGLE= 117.7 DEGREES :DIRB : |BROYD|= 0.390D-03 |PRATT|= 0.113D-02 ANGLE= 117.1 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281735 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342617 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232337 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.534 0.000 0.000 15.534 partial forces :FOR003: 3.ATOM 88.363 0.000 0.000 -88.363 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.534 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.363 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.534000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.363000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE272:272. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.21648 *10**21 V / m**2 V20 TOT/SRF= 0.18748 0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10824 0.00000 0.00000 -0.10824 0.00000 0.00000 0.00000 -0.10824 0.00000 0.00000 -0.10824 0.00000 0.00000 0.00000 0.21648 0.00000 0.00000 0.21648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.17635 *10**21 V / m**2 V20 TOT/SRF= -1.88477 -0.01055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08817 0.00000 0.00000 1.08817 0.00000 0.00000 0.00000 1.08817 0.00000 0.00000 1.08817 0.00000 0.00000 0.00000 -2.17635 0.00000 0.00000 -2.17635 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12028 *10**21 V / m**2 V20 TOT/SRF= -0.97020 -0.02378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56014 0.00000 0.00000 0.56014 0.00000 0.00000 0.00000 0.56014 0.00000 0.00000 0.56014 0.00000 0.00000 0.00000 -1.12028 0.00000 0.00000 -1.12028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.096 0.000 0.000 99.096 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.875 0.000 0.000 -132.875 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227997E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882045E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882045E-02 :DEN : DENSITY INTEGRALS = -6085.451697 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52171 -0.54929 v5,v5c,v5x -1.21407 -0.45931 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00108 0.69817 -0.69708 v5,v5c,v5x 0.00108 0.69817 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991232 -5.0990885 -3.4999220 -3.4999220 -3.4938238 :EIG00006: -3.4938238 -3.4920737 -3.4907376 -2.6568884 -2.6568884 :EIG00011: -2.6566693 -2.6566693 -2.6543834 -2.6540901 -1.2934115 :EIG00016: -1.2932271 -1.2927343 -1.2924623 -1.2922161 -1.2922161 :EIG00021: -1.2918712 -1.2918712 -1.2912994 -1.2912430 -0.3411794 :EIG00026: -0.1913113 0.0510841 0.1604680 0.2197145 0.2197145 :EIG00031: 0.2365210 0.3188353 0.3268736 0.3268736 0.3349159 :EIG00036: 0.3937022 0.4072864 0.4072864 0.4357894 0.5387301 :EIG00041: 0.6562687 0.6798520 0.6798520 0.7233109 0.7357041 :EIG00046: 0.8017984 0.8206570 0.8206570 0.9998109 1.0036377 :EIG00051: 1.0964563 1.1740698 1.1740698 1.2266178 1.2309624 :EIG00056: 1.3162799 1.3192522 1.3192522 1.5213208 1.5213208 :EIG00061: 1.5233324 1.5233324 1.5713457 1.6142284 1.6515271 :EIG00066: 1.6515271 1.6727607 1.7212211 1.7273215 1.8539805 :EIG00071: 1.9641458 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181884 0.244083 2.00000000 :BAN00031: 31 0.222337 0.268908 2.00000000 :BAN00032: 32 0.235819 0.334310 2.00000000 :BAN00033: 33 0.265516 0.334310 2.00000000 :BAN00034: 34 0.273586 0.348306 2.00000000 :BAN00035: 35 0.287959 0.376542 2.00000000 :BAN00036: 36 0.299055 0.393706 1.93043012 :BAN00037: 37 0.338809 0.422954 1.89611534 :BAN00038: 38 0.339235 0.429689 1.86978614 :BAN00039: 39 0.369575 0.524387 0.19783406 :BAN00040: 40 0.370139 0.554714 0.10583434 :BAN00041: 41 0.440026 0.662237 0.00000000 :BAN00042: 42 0.440065 0.679881 0.00000000 :BAN00043: 43 0.601619 0.820775 0.00000000 :BAN00044: 44 0.605828 0.839704 0.00000000 :BAN00045: 45 0.631678 0.911819 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2514 0.0254 2.1568 4.3518 0.0000 1.3148 1.2618 1.2137 2.4611 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0954 -3.4387 0.0151 -0.5026 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1789 0.4132 0.2129 6.2363 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.450226 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124161 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6358 -0.2161 0.0756 -0.2025 9.9194 -1.2920 0.0002 -2.0381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3666 0.1372 1.0575 0.2169 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.165303 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878207 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6363 0.0087 -0.2615 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2420 0.1890 0.3357 0.2219 0.0986 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.117318 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305003648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3732650393 = 26.1889052685 sum_i Sigma_oo(i)*n(i)/2= 82.0136674778 *n/2= 82.0280541274 :EORB -0.68424143543 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396791076 Ry :2S 001: 2S -59.323282029 Ry :2PP001: 2P* -51.025292447 Ry :2P 001: 2P -50.107886329 Ry :3S 001: 3S -5.989195433 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.505 0.000 0.000 -83.505 :1S 002: 1S -804.518751452 Ry :2S 002: 2S -99.917574091 Ry :2PP002: 2P* -88.775882302 Ry :2P 002: 2P -86.433350171 Ry :3S 002: 3S -11.515466822 Ry :3PP002: 3P* -7.842999176 Ry :3P 002: 3P -7.528751288 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.536 0.000 0.000 44.536 :1S 003: 1S -91.802672190 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061211 0.000000 14883.182542 14889.243753 :RTO002: 2 27.388942 0.000000 31233.449262 31260.838204 :RTO003: 3 71.053902 0.000000 1081.934145 1152.988046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348570 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782065 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281735 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342617 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232337 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002497 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001850 :DIS : CHARGE DISTANCE ( 0.0012430 for atom 1 spin 1) 0.0005592 :BIG check (qbig,qrms,qtot) 0.414D-03 0.523D-03 0.559D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42159 DISTAN 0.0001948 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003265 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 1.0281 Expected 0.0267 Next 0.0259 All 1.0247 :INFO : Bounds 0.692D-01 0.200D+00 0.387D+01 0.692D-01 :DIRM : MEMORY 8/8 RESCALE 3.719 RED 1.028 PRED 0.027 NEXT 0.026 :INFO : DMIXM and Projections 0.692D-01 0.259D-01 :DIRP : |BROYD|= 0.141D-04 |PRATT|= 0.214D-03 ANGLE= 77.4 DEGREES :DIRB : |BROYD|= 0.557D-04 |PRATT|= 0.113D-02 ANGLE= 68.9 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281741 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342610 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784174 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432472 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.591 0.000 0.000 15.591 partial forces :FOR003: 3.ATOM 88.339 0.000 0.000 -88.339 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.591 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.339 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.591000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.339000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE273:273. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.21687 *10**21 V / m**2 V20 TOT/SRF= 0.18782 0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10844 0.00000 0.00000 -0.10844 0.00000 0.00000 0.00000 -0.10844 0.00000 0.00000 -0.10844 0.00000 0.00000 0.00000 0.21687 0.00000 0.00000 0.21687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.17630 *10**21 V / m**2 V20 TOT/SRF= -1.88474 -0.01055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08815 0.00000 0.00000 1.08815 0.00000 0.00000 0.00000 1.08815 0.00000 0.00000 1.08815 0.00000 0.00000 0.00000 -2.17630 0.00000 0.00000 -2.17630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12028 *10**21 V / m**2 V20 TOT/SRF= -0.97019 -0.02378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56014 0.00000 0.00000 0.56014 0.00000 0.00000 0.00000 0.56014 0.00000 0.00000 0.56014 0.00000 0.00000 0.00000 -1.12028 0.00000 0.00000 -1.12028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.112 0.000 0.000 99.112 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.887 0.000 0.000 -132.887 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124912E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124912E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228028E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228028E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882060E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882060E-02 :DEN : DENSITY INTEGRALS = -6085.451764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52170 -0.45931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52170 -0.54929 v5,v5c,v5x -1.21407 -0.45931 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00108 0.69817 -0.69708 v5,v5c,v5x 0.00108 0.69817 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991232 -5.0990885 -3.4999216 -3.4999216 -3.4938234 :EIG00006: -3.4938234 -3.4920743 -3.4907382 -2.6568884 -2.6568884 :EIG00011: -2.6566693 -2.6566693 -2.6543833 -2.6540900 -1.2934107 :EIG00016: -1.2932263 -1.2927335 -1.2924616 -1.2922153 -1.2922153 :EIG00021: -1.2918704 -1.2918704 -1.2912986 -1.2912422 -0.3411788 :EIG00026: -0.1913108 0.0510842 0.1604688 0.2197147 0.2197147 :EIG00031: 0.2365217 0.3188351 0.3268738 0.3268738 0.3349157 :EIG00036: 0.3937029 0.4072867 0.4072867 0.4357900 0.5387300 :EIG00041: 0.6562691 0.6798521 0.6798521 0.7233107 0.7357047 :EIG00046: 0.8017985 0.8206570 0.8206570 0.9998110 1.0036378 :EIG00051: 1.0964562 1.1740702 1.1740702 1.2266176 1.2309625 :EIG00056: 1.3162802 1.3192525 1.3192525 1.5213210 1.5213210 :EIG00061: 1.5233323 1.5233323 1.5713459 1.6142290 1.6515271 :EIG00066: 1.6515271 1.6727606 1.7212214 1.7273220 1.8539805 :EIG00071: 1.9641457 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181885 0.244083 2.00000000 :BAN00031: 31 0.222337 0.268908 2.00000000 :BAN00032: 32 0.235819 0.334310 2.00000000 :BAN00033: 33 0.265516 0.334310 2.00000000 :BAN00034: 34 0.273586 0.348306 2.00000000 :BAN00035: 35 0.287960 0.376542 2.00000000 :BAN00036: 36 0.299055 0.393707 1.93042996 :BAN00037: 37 0.338809 0.422955 1.89611401 :BAN00038: 38 0.339235 0.429689 1.86978391 :BAN00039: 39 0.369575 0.524387 0.19783736 :BAN00040: 40 0.370139 0.554714 0.10583476 :BAN00041: 41 0.440026 0.662237 0.00000000 :BAN00042: 42 0.440065 0.679881 0.00000000 :BAN00043: 43 0.601619 0.820775 0.00000000 :BAN00044: 44 0.605828 0.839704 0.00000000 :BAN00045: 45 0.631678 0.911820 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2514 0.0254 2.1568 4.3518 0.0000 1.3148 1.2618 1.2137 2.4611 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0954 -3.4387 0.0151 -0.5026 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1789 0.4132 0.2129 6.2363 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.449914 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6358 -0.2161 0.0756 -0.2025 9.9194 -1.2920 0.0002 -2.0381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3666 0.1372 1.0575 0.2169 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.165284 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878207 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6363 0.0087 -0.2615 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2420 0.1890 0.3357 0.2219 0.0986 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.117321 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304977195 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3732650393 = 26.1889052685 sum_i Sigma_oo(i)*n(i)/2= 82.0136674778 *n/2= 82.0280541274 :EORB -0.68424143543 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396789414 Ry :2S 001: 2S -59.323281642 Ry :2PP001: 2P* -51.025291908 Ry :2P 001: 2P -50.107885803 Ry :3S 001: 3S -5.989195390 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.515 0.000 0.000 -83.515 :1S 002: 1S -804.518751172 Ry :2S 002: 2S -99.917573476 Ry :2PP002: 2P* -88.775881731 Ry :2P 002: 2P -86.433349595 Ry :3S 002: 3S -11.515466041 Ry :3PP002: 3P* -7.842998397 Ry :3P 002: 3P -7.528750508 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.539 0.000 0.000 44.539 :1S 003: 1S -91.802671430 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061207 0.000000 14883.182538 14889.243744 :RTO002: 2 27.388930 0.000000 31233.449249 31260.838179 :RTO003: 3 71.053900 0.000000 1081.934141 1152.988041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242249 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348569 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229579 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782074 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281741 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342610 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784174 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012398 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002514 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001839 :DIS : CHARGE DISTANCE ( 0.0012398 for atom 1 spin 1) 0.0005583 :BIG check (qbig,qrms,qtot) 0.413D-03 0.522D-03 0.558D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42160 DISTAN 0.0001944 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003256 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 0.9977 Expected 0.0259 Next 0.0319 All 0.9973 :INFO : Bounds 0.694D-01 0.200D+00 0.314D+01 0.694D-01 :DIRM : MEMORY 8/8 RESCALE 3.889 RED 0.998 PRED 0.026 NEXT 0.032 :INFO : DMIXM and Projections 0.694D-01 0.319D-01 :DIRP : |BROYD|= 0.512D-04 |PRATT|= 0.224D-03 ANGLE= 127.3 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.114D-02 ANGLE= 102.5 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232373 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432472 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.597 0.000 0.000 15.597 partial forces :FOR003: 3.ATOM 88.348 0.000 0.000 -88.348 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.597 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.348 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.597000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.348000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE274:274. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.21739 *10**21 V / m**2 V20 TOT/SRF= 0.18826 0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10869 0.00000 0.00000 -0.10869 0.00000 0.00000 0.00000 -0.10869 0.00000 0.00000 -0.10869 0.00000 0.00000 0.00000 0.21739 0.00000 0.00000 0.21739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.17612 *10**21 V / m**2 V20 TOT/SRF= -1.88458 -0.01055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08806 0.00000 0.00000 1.08806 0.00000 0.00000 0.00000 1.08806 0.00000 0.00000 1.08806 0.00000 0.00000 0.00000 -2.17612 0.00000 0.00000 -2.17612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12026 *10**21 V / m**2 V20 TOT/SRF= -0.97018 -0.02378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56013 0.00000 0.00000 0.56013 0.00000 0.00000 0.00000 0.56013 0.00000 0.00000 0.56013 0.00000 0.00000 0.00000 -1.12026 0.00000 0.00000 -1.12026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.052 0.000 0.000 99.052 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.873 0.000 0.000 -132.873 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124875E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228084E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228084E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882013E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882013E-02 :DEN : DENSITY INTEGRALS = -6085.451970 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52171 -0.54929 v5,v5c,v5x -1.21407 -0.45931 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00108 0.69817 -0.69708 v5,v5c,v5x 0.00108 0.69817 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991237 -5.0990889 -3.4999188 -3.4999188 -3.4938207 :EIG00006: -3.4938207 -3.4920727 -3.4907366 -2.6568889 -2.6568889 :EIG00011: -2.6566698 -2.6566698 -2.6543840 -2.6540908 -1.2934094 :EIG00016: -1.2932250 -1.2927322 -1.2924603 -1.2922143 -1.2922143 :EIG00021: -1.2918694 -1.2918694 -1.2912977 -1.2912413 -0.3411790 :EIG00026: -0.1913102 0.0510843 0.1604682 0.2197151 0.2197151 :EIG00031: 0.2365222 0.3188365 0.3268745 0.3268745 0.3349171 :EIG00036: 0.3937047 0.4072871 0.4072871 0.4357920 0.5387313 :EIG00041: 0.6562691 0.6798539 0.6798539 0.7233124 0.7357055 :EIG00046: 0.8017998 0.8206576 0.8206576 0.9998117 1.0036382 :EIG00051: 1.0964569 1.1740698 1.1740698 1.2266197 1.2309634 :EIG00056: 1.3162810 1.3192534 1.3192534 1.5213211 1.5213211 :EIG00061: 1.5233334 1.5233334 1.5713466 1.6142276 1.6515280 :EIG00066: 1.6515280 1.6727619 1.7212219 1.7273213 1.8539811 :EIG00071: 1.9641471 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181884 0.244084 2.00000000 :BAN00031: 31 0.222338 0.268909 2.00000000 :BAN00032: 32 0.235819 0.334311 2.00000000 :BAN00033: 33 0.265516 0.334311 2.00000000 :BAN00034: 34 0.273587 0.348307 2.00000000 :BAN00035: 35 0.287960 0.376542 2.00000000 :BAN00036: 36 0.299056 0.393709 1.93043067 :BAN00037: 37 0.338810 0.422955 1.89611355 :BAN00038: 38 0.339236 0.429689 1.86978306 :BAN00039: 39 0.369576 0.524389 0.19783677 :BAN00040: 40 0.370140 0.554715 0.10583595 :BAN00041: 41 0.440028 0.662237 0.00000000 :BAN00042: 42 0.440067 0.679882 0.00000000 :BAN00043: 43 0.601620 0.820776 0.00000000 :BAN00044: 44 0.605830 0.839705 0.00000000 :BAN00045: 45 0.631679 0.911820 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235485 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2514 0.0254 2.1568 4.3518 0.0000 1.3148 1.2618 1.2137 2.4611 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0954 -3.4387 0.0151 -0.5026 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1789 0.4132 0.2129 6.2363 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.449579 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6358 -0.2161 0.0756 -0.2025 9.9194 -1.2920 0.0002 -2.0380 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3666 0.1372 1.0575 0.2169 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.165369 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878207 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6363 0.0087 -0.2615 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2420 0.1890 0.3357 0.2219 0.0986 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117318 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304919423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3732650393 = 26.1889052685 sum_i Sigma_oo(i)*n(i)/2= 82.0136674778 *n/2= 82.0280541274 :EORB -0.68424143543 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396781647 Ry :2S 001: 2S -59.323274729 Ry :2PP001: 2P* -51.025284825 Ry :2P 001: 2P -50.107878736 Ry :3S 001: 3S -5.989192718 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.484 0.000 0.000 -83.484 :1S 002: 1S -804.518752131 Ry :2S 002: 2S -99.917573608 Ry :2PP002: 2P* -88.775882000 Ry :2P 002: 2P -86.433349846 Ry :3S 002: 3S -11.515464962 Ry :3PP002: 3P* -7.842997315 Ry :3P 002: 3P -7.528749411 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.535 0.000 0.000 44.535 :1S 003: 1S -91.802675312 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061236 0.000000 14883.182474 14889.243710 :RTO002: 2 27.388917 0.000000 31233.449240 31260.838158 :RTO003: 3 71.053929 0.000000 1081.934154 1152.988082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348547 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229577 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782067 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232373 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012643 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002549 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001845 :DIS : CHARGE DISTANCE ( 0.0012643 for atom 1 spin 1) 0.0005679 :BIG check (qbig,qrms,qtot) 0.421D-03 0.532D-03 0.568D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42163 DISTAN 0.0001971 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003281 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 1.0107 Expected 0.0319 Next 0.0288 All 1.0078 :INFO : Bounds 0.689D-01 0.200D+00 0.347D+01 0.689D-01 :DIRM : MEMORY 8/8 RESCALE 3.869 RED 1.011 PRED 0.032 NEXT 0.029 :INFO : DMIXM and Projections 0.689D-01 0.288D-01 :DIRP : |BROYD|= 0.355D-04 |PRATT|= 0.224D-03 ANGLE= 117.3 DEGREES :DIRB : |BROYD|= 0.161D-03 |PRATT|= 0.114D-02 ANGLE= 119.5 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281692 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232398 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784182 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432472 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.568 0.000 0.000 15.568 partial forces :FOR003: 3.ATOM 88.338 0.000 0.000 -88.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.568 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.568000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.338000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE275:275. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.21535 *10**21 V / m**2 V20 TOT/SRF= 0.18650 0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 0.00000 0.00000 0.00000 0.21535 0.00000 0.00000 0.21535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.17618 *10**21 V / m**2 V20 TOT/SRF= -1.88463 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08809 0.00000 0.00000 1.08809 0.00000 0.00000 0.00000 1.08809 0.00000 0.00000 1.08809 0.00000 0.00000 0.00000 -2.17618 0.00000 0.00000 -2.17618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12022 *10**21 V / m**2 V20 TOT/SRF= -0.97014 -0.02378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56011 0.00000 0.00000 0.56011 0.00000 0.00000 0.00000 0.56011 0.00000 0.00000 0.56011 0.00000 0.00000 0.00000 -1.12022 0.00000 0.00000 -1.12022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.142 0.000 0.000 99.142 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.887 0.000 0.000 -132.887 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124801E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881935E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881935E-02 :DEN : DENSITY INTEGRALS = -6085.452204 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45932 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52171 -0.54929 v5,v5c,v5x -1.21407 -0.45932 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69817 -0.69708 v5,v5c,v5x 0.00109 0.69817 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991225 -5.0990878 -3.4999212 -3.4999212 -3.4938230 :EIG00006: -3.4938230 -3.4920694 -3.4907333 -2.6568877 -2.6568877 :EIG00011: -2.6566686 -2.6566686 -2.6543830 -2.6540898 -1.2934071 :EIG00016: -1.2932227 -1.2927299 -1.2924580 -1.2922121 -1.2922121 :EIG00021: -1.2918672 -1.2918672 -1.2912956 -1.2912392 -0.3411787 :EIG00026: -0.1913095 0.0510839 0.1604664 0.2197157 0.2197157 :EIG00031: 0.2365194 0.3188377 0.3268750 0.3268750 0.3349185 :EIG00036: 0.3937017 0.4072874 0.4072874 0.4357890 0.5387311 :EIG00041: 0.6562695 0.6798548 0.6798548 0.7233131 0.7357050 :EIG00046: 0.8018007 0.8206570 0.8206570 0.9998122 1.0036378 :EIG00051: 1.0964567 1.1740700 1.1740700 1.2266201 1.2309632 :EIG00056: 1.3162817 1.3192536 1.3192536 1.5213213 1.5213213 :EIG00061: 1.5233332 1.5233332 1.5713466 1.6142278 1.6515282 :EIG00066: 1.6515282 1.6727623 1.7212214 1.7273220 1.8539810 :EIG00071: 1.9641470 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181883 0.244084 2.00000000 :BAN00031: 31 0.222339 0.268908 2.00000000 :BAN00032: 32 0.235819 0.334311 2.00000000 :BAN00033: 33 0.265515 0.334311 2.00000000 :BAN00034: 34 0.273586 0.348308 2.00000000 :BAN00035: 35 0.287960 0.376543 2.00000000 :BAN00036: 36 0.299056 0.393706 1.93043045 :BAN00037: 37 0.338810 0.422955 1.89611989 :BAN00038: 38 0.339235 0.429689 1.86979380 :BAN00039: 39 0.369577 0.524389 0.19782229 :BAN00040: 40 0.370141 0.554714 0.10583357 :BAN00041: 41 0.440028 0.662237 0.00000000 :BAN00042: 42 0.440067 0.679883 0.00000000 :BAN00043: 43 0.601621 0.820776 0.00000000 :BAN00044: 44 0.605830 0.839705 0.00000000 :BAN00045: 45 0.631678 0.911820 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2514 0.0254 2.1568 4.3518 0.0000 1.3148 1.2618 1.2137 2.4611 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0954 -3.4387 0.0151 -0.5026 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1789 0.4132 0.2129 6.2363 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.451354 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124157 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6358 -0.2161 0.0756 -0.2025 9.9194 -1.2920 0.0002 -2.0380 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3666 0.1372 1.0575 0.2169 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.165456 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878206 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6363 0.0087 -0.2615 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2420 0.1890 0.3357 0.2219 0.0986 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117316 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304868631 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3732650393 = 26.1889052685 sum_i Sigma_oo(i)*n(i)/2= 82.0136674778 *n/2= 82.0280541274 :EORB -0.68424143543 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396777211 Ry :2S 001: 2S -59.323272244 Ry :2PP001: 2P* -51.025282079 Ry :2P 001: 2P -50.107876013 Ry :3S 001: 3S -5.989193094 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.534 0.000 0.000 -83.534 :1S 002: 1S -804.518747417 Ry :2S 002: 2S -99.917569990 Ry :2PP002: 2P* -88.775878228 Ry :2P 002: 2P -86.433346094 Ry :3S 002: 3S -11.515462546 Ry :3PP002: 3P* -7.842994919 Ry :3P 002: 3P -7.528747035 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.535 0.000 0.000 44.535 :1S 003: 1S -91.802673683 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061248 0.000000 14883.182450 14889.243698 :RTO002: 2 27.388894 0.000000 31233.449199 31260.838093 :RTO003: 3 71.053883 0.000000 1081.934161 1152.988044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348603 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229546 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281692 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232398 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784182 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002591 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001856 :DIS : CHARGE DISTANCE ( 0.0012690 for atom 1 spin 1) 0.0005712 :BIG check (qbig,qrms,qtot) 0.423D-03 0.534D-03 0.571D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42164 DISTAN 0.0001987 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003310 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 1.0086 Expected 0.0288 Next 0.0291 All 1.0090 :INFO : Bounds 0.682D-01 0.200D+00 0.343D+01 0.682D-01 :DIRM : MEMORY 8/8 RESCALE 3.975 RED 1.009 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.682D-01 0.291D-01 :DIRP : |BROYD|= 0.244D-04 |PRATT|= 0.230D-03 ANGLE= 98.4 DEGREES :DIRB : |BROYD|= 0.469D-04 |PRATT|= 0.114D-02 ANGLE= 81.6 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281753 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232384 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432473 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.608 0.000 0.000 15.608 partial forces :FOR003: 3.ATOM 88.352 0.000 0.000 -88.352 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.608 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.352 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.608000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.352000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE276:276. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42239E+00 :EFG001: EFG = 0.21565 *10**21 V / m**2 V20 TOT/SRF= 0.18676 0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10783 0.00000 0.00000 -0.10783 0.00000 0.00000 0.00000 -0.10783 0.00000 0.00000 -0.10783 0.00000 0.00000 0.00000 0.21565 0.00000 0.00000 0.21565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.17627 *10**21 V / m**2 V20 TOT/SRF= -1.88471 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08814 0.00000 0.00000 1.08814 0.00000 0.00000 0.00000 1.08814 0.00000 0.00000 1.08814 0.00000 0.00000 0.00000 -2.17627 0.00000 0.00000 -2.17627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12023 *10**21 V / m**2 V20 TOT/SRF= -0.97015 -0.02378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56011 0.00000 0.00000 0.56011 0.00000 0.00000 0.00000 0.56011 0.00000 0.00000 0.56011 0.00000 0.00000 0.00000 -1.12023 0.00000 0.00000 -1.12023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.158 0.000 0.000 99.158 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.897 0.000 0.000 -132.897 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124811E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124811E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227986E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227986E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881950E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881950E-02 :DEN : DENSITY INTEGRALS = -6085.452260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52171 -0.45932 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02758 0.52171 -0.54929 v5,v5c,v5x -1.21408 -0.45932 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69817 -0.69708 v5,v5c,v5x 0.00109 0.69817 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991229 -5.0990882 -3.4999206 -3.4999206 -3.4938224 :EIG00006: -3.4938224 -3.4920694 -3.4907333 -2.6568881 -2.6568881 :EIG00011: -2.6566691 -2.6566691 -2.6543834 -2.6540901 -1.2934066 :EIG00016: -1.2932221 -1.2927294 -1.2924575 -1.2922115 -1.2922115 :EIG00021: -1.2918666 -1.2918666 -1.2912949 -1.2912385 -0.3411779 :EIG00026: -0.1913089 0.0510844 0.1604674 0.2197163 0.2197163 :EIG00031: 0.2365204 0.3188380 0.3268756 0.3268756 0.3349189 :EIG00036: 0.3937024 0.4072881 0.4072881 0.4357898 0.5387314 :EIG00041: 0.6562701 0.6798552 0.6798552 0.7233134 0.7357057 :EIG00046: 0.8018013 0.8206574 0.8206574 0.9998126 1.0036382 :EIG00051: 1.0964571 1.1740708 1.1740708 1.2266203 1.2309635 :EIG00056: 1.3162824 1.3192541 1.3192541 1.5213219 1.5213219 :EIG00061: 1.5233334 1.5233334 1.5713470 1.6142287 1.6515287 :EIG00066: 1.6515287 1.6727626 1.7212220 1.7273228 1.8539813 :EIG00071: 1.9641474 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181884 0.244084 2.00000000 :BAN00031: 31 0.222339 0.268909 2.00000000 :BAN00032: 32 0.235820 0.334312 2.00000000 :BAN00033: 33 0.265516 0.334312 2.00000000 :BAN00034: 34 0.273587 0.348308 2.00000000 :BAN00035: 35 0.287961 0.376543 2.00000000 :BAN00036: 36 0.299056 0.393707 1.93043034 :BAN00037: 37 0.338810 0.422956 1.89611914 :BAN00038: 38 0.339236 0.429690 1.86979254 :BAN00039: 39 0.369577 0.524389 0.19782415 :BAN00040: 40 0.370142 0.554715 0.10583384 :BAN00041: 41 0.440028 0.662238 0.00000000 :BAN00042: 42 0.440067 0.679884 0.00000000 :BAN00043: 43 0.601621 0.820777 0.00000000 :BAN00044: 44 0.605831 0.839705 0.00000000 :BAN00045: 45 0.631679 0.911821 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2514 0.0254 2.1568 4.3518 0.0000 1.3148 1.2618 1.2137 2.4611 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0954 -3.4387 0.0151 -0.5026 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1789 0.4132 0.2129 6.2363 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.451186 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124157 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6358 -0.2161 0.0756 -0.2025 9.9194 -1.2920 0.0002 -2.0381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3666 0.1372 1.0575 0.2169 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.165447 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878206 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6363 0.0087 -0.2615 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2420 0.1890 0.3357 0.2219 0.0986 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117318 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304839930 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3732650393 = 26.1889052685 sum_i Sigma_oo(i)*n(i)/2= 82.0136674778 *n/2= 82.0280541274 :EORB -0.68424143543 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396776043 Ry :2S 001: 2S -59.323272062 Ry :2PP001: 2P* -51.025281787 Ry :2P 001: 2P -50.107875731 Ry :3S 001: 3S -5.989192755 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.545 0.000 0.000 -83.545 :1S 002: 1S -804.518747141 Ry :2S 002: 2S -99.917569260 Ry :2PP002: 2P* -88.775877548 Ry :2P 002: 2P -86.433345408 Ry :3S 002: 3S -11.515461958 Ry :3PP002: 3P* -7.842994335 Ry :3P 002: 3P -7.528746456 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.537 0.000 0.000 44.537 :1S 003: 1S -91.802674734 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061242 0.000000 14883.182468 14889.243710 :RTO002: 2 27.388895 0.000000 31233.449157 31260.838052 :RTO003: 3 71.053902 0.000000 1081.934160 1152.988062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229543 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782064 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281753 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232384 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012652 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002581 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001841 :DIS : CHARGE DISTANCE ( 0.0012652 for atom 1 spin 1) 0.0005691 :BIG check (qbig,qrms,qtot) 0.422D-03 0.532D-03 0.569D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42166 DISTAN 0.0001988 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003305 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 0.9993 Expected 0.0291 Next 0.0256 All 0.9984 :INFO : Bounds 0.684D-01 0.200D+00 0.390D+01 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 4.113 RED 0.999 PRED 0.029 NEXT 0.026 :INFO : DMIXM and Projections 0.684D-01 0.256D-01 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.238D-03 ANGLE= 117.7 DEGREES :DIRB : |BROYD|= 0.382D-03 |PRATT|= 0.114D-02 ANGLE= 140.6 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342579 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232587 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784217 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432473 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.613 0.000 0.000 15.613 partial forces :FOR003: 3.ATOM 88.360 0.000 0.000 -88.360 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.613 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.360 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.613000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.360000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE277:277. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42237E+00 :EFG001: EFG = 0.20938 *10**21 V / m**2 V20 TOT/SRF= 0.18133 0.02210 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10469 0.00000 0.00000 -0.10469 0.00000 0.00000 0.00000 -0.10469 0.00000 0.00000 -0.10469 0.00000 0.00000 0.00000 0.20938 0.00000 0.00000 0.20938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.17647 *10**21 V / m**2 V20 TOT/SRF= -1.88488 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08823 0.00000 0.00000 1.08823 0.00000 0.00000 0.00000 1.08823 0.00000 0.00000 1.08823 0.00000 0.00000 0.00000 -2.17647 0.00000 0.00000 -2.17647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.12003 *10**21 V / m**2 V20 TOT/SRF= -0.96997 -0.02376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56001 0.00000 0.00000 0.56001 0.00000 0.00000 0.00000 0.56001 0.00000 0.00000 0.56001 0.00000 0.00000 0.00000 -1.12003 0.00000 0.00000 -1.12003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.965 0.000 0.000 98.965 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.824 0.000 0.000 -132.824 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227999E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227999E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881780E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881780E-02 :DEN : DENSITY INTEGRALS = -6085.452562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52172 -0.45933 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52172 -0.54929 v5,v5c,v5x -1.21408 -0.45933 -0.75476 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00108 0.69816 -0.69708 v5,v5c,v5x 0.00108 0.69816 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991225 -5.0990877 -3.4999288 -3.4999288 -3.4938306 :EIG00006: -3.4938306 -3.4920591 -3.4907229 -2.6568874 -2.6568874 :EIG00011: -2.6566683 -2.6566683 -2.6543836 -2.6540903 -1.2934018 :EIG00016: -1.2932173 -1.2927246 -1.2924527 -1.2922072 -1.2922072 :EIG00021: -1.2918622 -1.2918622 -1.2912906 -1.2912342 -0.3411825 :EIG00026: -0.1913111 0.0510815 0.1604554 0.2197135 0.2197135 :EIG00031: 0.2365071 0.3188412 0.3268736 0.3268736 0.3349218 :EIG00036: 0.3936906 0.4072848 0.4072848 0.4357782 0.5387322 :EIG00041: 0.6562669 0.6798562 0.6798562 0.7233153 0.7356994 :EIG00046: 0.8018007 0.8206549 0.8206549 0.9998112 1.0036352 :EIG00051: 1.0964554 1.1740653 1.1740653 1.2266211 1.2309633 :EIG00056: 1.3162797 1.3192524 1.3192524 1.5213175 1.5213175 :EIG00061: 1.5233331 1.5233331 1.5713457 1.6142212 1.6515270 :EIG00066: 1.6515270 1.6727628 1.7212163 1.7273174 1.8539801 :EIG00071: 1.9641456 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181875 0.244081 2.00000000 :BAN00031: 31 0.222337 0.268905 2.00000000 :BAN00032: 32 0.235813 0.334310 2.00000000 :BAN00033: 33 0.265511 0.334310 2.00000000 :BAN00034: 34 0.273583 0.348309 2.00000000 :BAN00035: 35 0.287957 0.376542 2.00000000 :BAN00036: 36 0.299057 0.393695 1.93043081 :BAN00037: 37 0.338805 0.422951 1.89614190 :BAN00038: 38 0.339229 0.429685 1.86983117 :BAN00039: 39 0.369577 0.524389 0.19777083 :BAN00040: 40 0.370141 0.554712 0.10582529 :BAN00041: 41 0.440028 0.662235 0.00000000 :BAN00042: 42 0.440067 0.679885 0.00000000 :BAN00043: 43 0.601621 0.820777 0.00000000 :BAN00044: 44 0.605832 0.839703 0.00000000 :BAN00045: 45 0.631676 0.911818 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235508 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5085 6.2514 0.0254 2.1568 4.3518 0.0000 1.3148 1.2619 1.2137 2.4610 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0954 -3.4387 0.0151 -0.5026 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1789 0.4132 0.2129 6.2363 0.3249 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.457026 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124147 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6358 -0.2161 0.0756 -0.2025 9.9194 -1.2920 0.0002 -2.0380 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3666 0.1372 1.0575 0.2169 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.165612 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878200 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6363 0.0087 -0.2615 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2420 0.1890 0.3357 0.2219 0.0986 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.117302 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304887882 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3732650393 = 26.1889052685 sum_i Sigma_oo(i)*n(i)/2= 82.0136674778 *n/2= 82.0280541274 :EORB -0.68424143543 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396772655 Ry :2S 001: 2S -59.323265657 Ry :2PP001: 2P* -51.025275624 Ry :2P 001: 2P -50.107869551 Ry :3S 001: 3S -5.989194047 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.416 0.000 0.000 -83.416 :1S 002: 1S -804.518736452 Ry :2S 002: 2S -99.917562467 Ry :2PP002: 2P* -88.775870270 Ry :2P 002: 2P -86.433338192 Ry :3S 002: 3S -11.515456817 Ry :3PP002: 3P* -7.842989236 Ry :3P 002: 3P -7.528741382 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.515 0.000 0.000 44.515 :1S 003: 1S -91.802674827 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061325 0.000000 14883.182329 14889.243654 :RTO002: 2 27.388792 0.000000 31233.449346 31260.838138 :RTO003: 3 71.053873 0.000000 1081.934183 1152.988056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348785 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229452 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782001 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342579 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232587 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784217 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002820 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001935 :DIS : CHARGE DISTANCE ( 0.0013158 for atom 1 spin 1) 0.0005971 :BIG check (qbig,qrms,qtot) 0.439D-03 0.555D-03 0.597D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42158 DISTAN 0.0002067 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003440 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 1.0404 Expected 0.0256 Next 0.0236 All 1.0408 :INFO : Bounds 0.657D-01 0.200D+00 0.424D+01 0.657D-01 :DIRM : MEMORY 8/8 RESCALE 4.113 RED 1.040 PRED 0.026 NEXT 0.024 :INFO : DMIXM and Projections 0.657D-01 0.236D-01 :DIRP : |BROYD|= 0.504D-04 |PRATT|= 0.238D-03 ANGLE= 143.3 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.114D-02 ANGLE= 154.1 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281146 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232639 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784214 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.549 0.000 0.000 15.549 partial forces :FOR003: 3.ATOM 88.309 0.000 0.000 -88.309 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.549 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.309 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.549000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.309000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE278:278. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42237E+00 :EFG001: EFG = 0.20638 *10**21 V / m**2 V20 TOT/SRF= 0.17873 0.02209 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10319 0.00000 0.00000 -0.10319 0.00000 0.00000 0.00000 -0.10319 0.00000 0.00000 -0.10319 0.00000 0.00000 0.00000 0.20638 0.00000 0.00000 0.20638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.17686 *10**21 V / m**2 V20 TOT/SRF= -1.88521 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08843 0.00000 0.00000 1.08843 0.00000 0.00000 0.00000 1.08843 0.00000 0.00000 1.08843 0.00000 0.00000 0.00000 -2.17686 0.00000 0.00000 -2.17686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43293E+00 :EFG003: EFG = -1.11996 *10**21 V / m**2 V20 TOT/SRF= -0.96992 -0.02376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55998 0.00000 0.00000 0.55998 0.00000 0.00000 0.00000 0.55998 0.00000 0.00000 0.55998 0.00000 0.00000 0.00000 -1.11996 0.00000 0.00000 -1.11996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.834 0.000 0.000 98.834 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.788 0.000 0.000 -132.788 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227906E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227906E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881762E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881762E-02 :DEN : DENSITY INTEGRALS = -6085.452743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52172 -0.45934 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02757 0.52172 -0.54929 v5,v5c,v5x -1.21409 -0.45934 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00108 0.69816 -0.69708 v5,v5c,v5x 0.00108 0.69816 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991222 -5.0990875 -3.4999326 -3.4999326 -3.4938343 :EIG00006: -3.4938343 -3.4920517 -3.4907155 -2.6568872 -2.6568872 :EIG00011: -2.6566681 -2.6566681 -2.6543836 -2.6540904 -1.2933995 :EIG00016: -1.2932150 -1.2927223 -1.2924504 -1.2922048 -1.2922048 :EIG00021: -1.2918599 -1.2918599 -1.2912883 -1.2912319 -0.3411836 :EIG00026: -0.1913113 0.0510814 0.1604503 0.2197137 0.2197137 :EIG00031: 0.2365011 0.3188446 0.3268739 0.3268739 0.3349250 :EIG00036: 0.3936850 0.4072846 0.4072846 0.4357727 0.5387341 :EIG00041: 0.6562663 0.6798577 0.6798577 0.7233175 0.7356968 :EIG00046: 0.8018018 0.8206548 0.8206548 0.9998116 1.0036348 :EIG00051: 1.0964559 1.1740638 1.1740638 1.2266224 1.2309644 :EIG00056: 1.3162794 1.3192525 1.3192525 1.5213165 1.5213165 :EIG00061: 1.5233341 1.5233341 1.5713462 1.6142187 1.6515274 :EIG00066: 1.6515274 1.6727643 1.7212147 1.7273161 1.8539807 :EIG00071: 1.9641460 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181871 0.244080 2.00000000 :BAN00031: 31 0.222337 0.268904 2.00000000 :BAN00032: 32 0.235812 0.334311 2.00000000 :BAN00033: 33 0.265509 0.334311 2.00000000 :BAN00034: 34 0.273582 0.348310 2.00000000 :BAN00035: 35 0.287956 0.376544 2.00000000 :BAN00036: 36 0.299059 0.393689 1.93043096 :BAN00037: 37 0.338804 0.422950 1.89615510 :BAN00038: 38 0.339226 0.429683 1.86985366 :BAN00039: 39 0.369578 0.524390 0.19774006 :BAN00040: 40 0.370143 0.554712 0.10582021 :BAN00041: 41 0.440029 0.662234 0.00000000 :BAN00042: 42 0.440068 0.679886 0.00000000 :BAN00043: 43 0.601622 0.820778 0.00000000 :BAN00044: 44 0.605833 0.839702 0.00000000 :BAN00045: 45 0.631675 0.911817 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88779 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235517 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2514 0.0254 2.1568 4.3518 0.0000 1.3148 1.2619 1.2137 2.4610 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2513 6.0954 -3.4387 0.0151 -0.5026 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1789 0.4132 0.2129 6.2363 0.3249 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.460514 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124144 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1330 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6358 -0.2161 0.0756 -0.2025 9.9194 -1.2920 0.0002 -2.0380 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3666 0.1372 1.0574 0.2169 0.0580 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.165659 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6363 0.0087 -0.2615 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2420 0.1890 0.3357 0.2219 0.0986 0.2562 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.117298 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304866008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3732650393 = 26.1889052685 sum_i Sigma_oo(i)*n(i)/2= 82.0136674778 *n/2= 82.0280541274 :EORB -0.68424143543 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396771395 Ry :2S 001: 2S -59.323262828 Ry :2PP001: 2P* -51.025272937 Ry :2P 001: 2P -50.107866852 Ry :3S 001: 3S -5.989193773 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.336 0.000 0.000 -83.336 :1S 002: 1S -804.518732186 Ry :2S 002: 2S -99.917559053 Ry :2PP002: 2P* -88.775866738 Ry :2P 002: 2P -86.433334675 Ry :3S 002: 3S -11.515454286 Ry :3PP002: 3P* -7.842986727 Ry :3P 002: 3P -7.528738890 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.507 0.000 0.000 44.507 :1S 003: 1S -91.802676185 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.061358 0.000000 14883.182303 14889.243661 :RTO002: 2 27.388760 0.000000 31233.449364 31260.838124 :RTO003: 3 71.053866 0.000000 1081.934186 1152.988052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348866 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229418 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232639 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784214 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002887 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001959 :DIS : CHARGE DISTANCE ( 0.0013384 for atom 1 spin 1) 0.0006077 :BIG check (qbig,qrms,qtot) 0.446D-03 0.565D-03 0.608D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42158 DISTAN 0.0002108 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003510 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 1.0202 Expected 0.0236 Next 0.1166 All 1.0205 :INFO : Bounds 0.644D-01 0.200D+00 0.858D+00 0.644D-01 :DIRM : MEMORY 8/8 RESCALE 4.395 RED 1.020 PRED 0.024 NEXT 0.117 :INFO : DMIXM and Projections 0.644D-01 0.117D+00 :DIRP : |BROYD|= 0.266D-02 |PRATT|= 0.254D-03 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.830D-02 |PRATT|= 0.114D-02 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284980 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230106 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784142 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.498 0.000 0.000 15.498 partial forces :FOR003: 3.ATOM 88.281 0.000 0.000 -88.281 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.498 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.281 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.498000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.281000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE279:279. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42268E+00 :EFG001: EFG = 0.34060 *10**21 V / m**2 V20 TOT/SRF= 0.29497 0.02272 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17030 0.00000 0.00000 -0.17030 0.00000 0.00000 0.00000 -0.17030 0.00000 0.00000 -0.17030 0.00000 0.00000 0.00000 0.34060 0.00000 0.00000 0.34060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16417 *10**21 V / m**2 V20 TOT/SRF= -1.87423 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08208 0.00000 0.00000 1.08208 0.00000 0.00000 0.00000 1.08208 0.00000 0.00000 1.08208 0.00000 0.00000 0.00000 -2.16417 0.00000 0.00000 -2.16417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12307 *10**21 V / m**2 V20 TOT/SRF= -0.97261 -0.02403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56154 0.00000 0.00000 0.56154 0.00000 0.00000 0.00000 0.56154 0.00000 0.00000 0.56154 0.00000 0.00000 0.00000 -1.12307 0.00000 0.00000 -1.12307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 103.865 0.000 0.000 103.865 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.351 0.000 0.000 -134.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231684E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231684E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883705E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883705E-02 :DEN : DENSITY INTEGRALS = -6085.443028 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52145 -0.45886 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52145 -0.54926 v5,v5c,v5x -1.21366 -0.45886 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69825 -0.69711 v5,v5c,v5x 0.00114 0.69825 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991592 -5.0991244 -3.4997753 -3.4997753 -3.4936783 :EIG00006: -3.4936783 -3.4923911 -3.4910557 -2.6569249 -2.6569249 :EIG00011: -2.6567058 -2.6567058 -2.6544059 -2.6541126 -1.2935047 :EIG00016: -1.2933204 -1.2928263 -1.2925544 -1.2923046 -1.2923046 :EIG00021: -1.2919597 -1.2919597 -1.2913877 -1.2913313 -0.3411334 :EIG00026: -0.1913137 0.0510921 0.1606940 0.2197081 0.2197081 :EIG00031: 0.2367781 0.3186858 0.3268558 0.3268558 0.3347703 :EIG00036: 0.3939342 0.4072935 0.4072935 0.4360138 0.5386474 :EIG00041: 0.6562884 0.6797712 0.6797712 0.7232002 0.7358039 :EIG00046: 0.8017330 0.8206559 0.8206559 0.9997820 1.0036470 :EIG00051: 1.0964267 1.1741286 1.1741286 1.2265391 1.2309112 :EIG00056: 1.3162751 1.3192353 1.3192353 1.5213537 1.5213537 :EIG00061: 1.5232834 1.5232834 1.5713187 1.6143377 1.6514991 :EIG00066: 1.6514991 1.6726837 1.7212848 1.7273743 1.8539474 :EIG00071: 1.9641169 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182048 0.244107 2.00000000 :BAN00031: 31 0.222327 0.268936 2.00000000 :BAN00032: 32 0.235894 0.334286 2.00000000 :BAN00033: 33 0.265584 0.334286 2.00000000 :BAN00034: 34 0.273619 0.348225 2.00000000 :BAN00035: 35 0.287986 0.376493 2.00000000 :BAN00036: 36 0.298978 0.393938 1.93043945 :BAN00037: 37 0.338863 0.422996 1.89555455 :BAN00038: 38 0.339343 0.429747 1.86879205 :BAN00039: 39 0.369512 0.524337 0.19916766 :BAN00040: 40 0.370076 0.554708 0.10604628 :BAN00041: 41 0.439972 0.662254 0.00000000 :BAN00042: 42 0.440010 0.679801 0.00000000 :BAN00043: 43 0.601567 0.820708 0.00000000 :BAN00044: 44 0.605740 0.839706 0.00000000 :BAN00045: 45 0.631688 0.911832 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88790 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5084 6.2513 0.0254 2.1568 4.3516 0.0000 1.3157 1.2598 1.2130 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0952 -3.4388 0.0151 -0.5027 0.0044 -0.6590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2812 0.1789 0.4131 0.2130 6.2362 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.304090 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124314 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9774 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6359 -0.2161 0.0756 -0.2025 9.9194 -1.2921 0.0002 -2.0389 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3665 0.1373 1.0576 0.2170 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.161605 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878364 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7894 6.0409 -2.6363 0.0087 -0.2615 0.0015 -0.4338 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2420 0.1890 0.3358 0.2220 0.0986 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117570 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306376430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3732650393 = 26.1889052685 sum_i Sigma_oo(i)*n(i)/2= 82.0136674778 *n/2= 82.0280541274 :EORB -0.68424143543 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396928352 Ry :2S 001: 2S -59.323465557 Ry :2PP001: 2P* -51.025473185 Ry :2P 001: 2P -50.108067253 Ry :3S 001: 3S -5.989219624 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.380 0.000 0.000 -86.380 :1S 002: 1S -804.518883477 Ry :2S 002: 2S -99.917680678 Ry :2PP002: 2P* -88.775991845 Ry :2P 002: 2P -86.433459327 Ry :3S 002: 3S -11.515563998 Ry :3PP002: 3P* -7.843095779 Ry :3P 002: 3P -7.528847663 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.912 0.000 0.000 44.912 :1S 003: 1S -91.802635400 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059510 0.000000 14883.184549 14889.244059 :RTO002: 2 27.390293 0.000000 31233.448495 31260.838788 :RTO003: 3 71.055265 0.000000 1081.933916 1152.989181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244237 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344465 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231122 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783642 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230106 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784142 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000779 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000908 :DIS : CHARGE DISTANCE ( 0.0001132 for atom 1 spin 1) 0.0000939 :BIG check (qbig,qrms,qtot) 0.377D-04 0.672D-04 0.939D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42160 DISTAN 0.0000325 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000332 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 0.1280 Expected 0.1166 Next 0.9550 All 0.0983 :INFO : Bounds 0.129D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.247 RED 0.128 PRED 0.117 NEXT 0.955 :INFO : DMIXM and Projections 0.105D+00 0.955D+00 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.617D-04 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.262D-03 |PRATT|= 0.182D-03 ANGLE= 30.0 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284440 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343411 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230251 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784118 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432391 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.485 0.000 0.000 17.485 partial forces :FOR003: 3.ATOM 89.439 0.000 0.000 -89.439 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.485 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.439 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.485000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.439000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE280:280. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42268E+00 :EFG001: EFG = 0.33988 *10**21 V / m**2 V20 TOT/SRF= 0.29435 0.02273 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16994 0.00000 0.00000 -0.16994 0.00000 0.00000 0.00000 -0.16994 0.00000 0.00000 -0.16994 0.00000 0.00000 0.00000 0.33988 0.00000 0.00000 0.33988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16385 *10**21 V / m**2 V20 TOT/SRF= -1.87395 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08192 0.00000 0.00000 1.08192 0.00000 0.00000 0.00000 1.08192 0.00000 0.00000 1.08192 0.00000 0.00000 0.00000 -2.16385 0.00000 0.00000 -2.16385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12297 *10**21 V / m**2 V20 TOT/SRF= -0.97252 -0.02403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56148 0.00000 0.00000 0.56148 0.00000 0.00000 0.00000 0.56148 0.00000 0.00000 0.56148 0.00000 0.00000 0.00000 -1.12297 0.00000 0.00000 -1.12297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 103.712 0.000 0.000 103.712 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.337 0.000 0.000 -134.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127072E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127072E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232055E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232055E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883604E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883604E-02 :DEN : DENSITY INTEGRALS = -6085.443061 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52145 -0.45884 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52145 -0.54926 v5,v5c,v5x -1.21364 -0.45884 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69824 -0.69711 v5,v5c,v5x 0.00114 0.69824 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991705 -5.0991358 -3.4997748 -3.4997748 -3.4936778 :EIG00006: -3.4936778 -3.4923984 -3.4910630 -2.6569363 -2.6569363 :EIG00011: -2.6567172 -2.6567172 -2.6544175 -2.6541242 -1.2934981 :EIG00016: -1.2933137 -1.2928197 -1.2925479 -1.2922978 -1.2922978 :EIG00021: -1.2919529 -1.2919529 -1.2913809 -1.2913246 -0.3411352 :EIG00026: -0.1913154 0.0510901 0.1606946 0.2197051 0.2197051 :EIG00031: 0.2367799 0.3186807 0.3268531 0.3268531 0.3347648 :EIG00036: 0.3939359 0.4072906 0.4072906 0.4360156 0.5386447 :EIG00041: 0.6562861 0.6797682 0.6797682 0.7231952 0.7358027 :EIG00046: 0.8017276 0.8206534 0.8206534 0.9997781 1.0036433 :EIG00051: 1.0964228 1.1741248 1.1741248 1.2265350 1.2309089 :EIG00056: 1.3162716 1.3192325 1.3192325 1.5213497 1.5213497 :EIG00061: 1.5232807 1.5232807 1.5713160 1.6143348 1.6514950 :EIG00066: 1.6514950 1.6726785 1.7212825 1.7273701 1.8539435 :EIG00071: 1.9641128 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182047 0.244105 2.00000000 :BAN00031: 31 0.222324 0.268934 2.00000000 :BAN00032: 32 0.235892 0.334283 2.00000000 :BAN00033: 33 0.265583 0.334283 2.00000000 :BAN00034: 34 0.273617 0.348221 2.00000000 :BAN00035: 35 0.287984 0.376489 2.00000000 :BAN00036: 36 0.298975 0.393940 1.93044021 :BAN00037: 37 0.338862 0.422993 1.89554505 :BAN00038: 38 0.339343 0.429745 1.86877430 :BAN00039: 39 0.369508 0.524334 0.19919055 :BAN00040: 40 0.370073 0.554706 0.10604989 :BAN00041: 41 0.439969 0.662252 0.00000000 :BAN00042: 42 0.440007 0.679798 0.00000000 :BAN00043: 43 0.601563 0.820705 0.00000000 :BAN00044: 44 0.605735 0.839702 0.00000000 :BAN00045: 45 0.631685 0.911830 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88790 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235282 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2516 0.0254 2.1568 4.3515 0.0000 1.3167 1.2570 1.2129 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1645 -0.2507 6.0962 -3.4383 0.0149 -0.5072 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2794 0.1798 0.4121 0.2132 6.2367 0.3249 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.160870 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124422 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6231 -0.2167 0.0793 -0.2016 9.9194 -1.2921 0.0002 -2.0270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3794 0.1365 1.0540 0.2174 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.153962 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878297 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7817 6.0408 -2.6364 0.0086 -0.2630 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1906 0.3359 0.2216 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.116417 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305700163 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.354782065 = 26.1873116918 sum_i Sigma_oo(i)*n(i)/2= 82.0035011877 *n/2= 81.9984664668 :EORB -0.68260907651 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396938877 Ry :2S 001: 2S -59.323473227 Ry :2PP001: 2P* -51.025481335 Ry :2P 001: 2P -50.108075360 Ry :3S 001: 3S -5.989221911 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.265 0.000 0.000 -86.265 :1S 002: 1S -804.518865824 Ry :2S 002: 2S -99.917667482 Ry :2PP002: 2P* -88.775977991 Ry :2P 002: 2P -86.433445556 Ry :3S 002: 3S -11.515556358 Ry :3PP002: 3P* -7.843088247 Ry :3P 002: 3P -7.528840234 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.905 0.000 0.000 44.905 :1S 003: 1S -91.802651912 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058454 0.000000 14883.184755 14889.243209 :RTO002: 2 27.392367 0.000000 31233.448606 31260.840973 :RTO003: 3 71.055608 0.000000 1081.933952 1152.989560 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5239315 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232196 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782974 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284440 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343411 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230251 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784118 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005919 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001722 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001176 :DIS : CHARGE DISTANCE ( 0.0005919 for atom 1 spin 1) 0.0002939 :BIG check (qbig,qrms,qtot) 0.197D-03 0.256D-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 5.42155 DISTAN 0.0000940 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002186 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 5.0783 Expected 0.9550 Next 0.1496 All 6.2562 :INFO : Bounds 0.524D-01 0.200D+00 0.668D+00 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.309 RED 5.078 PRED 0.955 NEXT 0.150 :INFO : DMIXM and Projections 0.524D-01 0.150D+00 :DIRP : |BROYD|= 0.149D-03 |PRATT|= 0.904D-04 ANGLE= 124.0 DEGREES :DIRB : |BROYD|= 0.427D-03 |PRATT|= 0.571D-03 ANGLE= 143.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230043 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429952 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.447 0.000 0.000 17.447 partial forces :FOR003: 3.ATOM 89.432 0.000 0.000 -89.432 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.447 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.432 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.447000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.432000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE281:281. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42270E+00 :EFG001: EFG = 0.34768 *10**21 V / m**2 V20 TOT/SRF= 0.30110 0.02276 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.17384 0.00000 0.00000 -0.17384 0.00000 0.00000 0.00000 -0.17384 0.00000 0.00000 -0.17384 0.00000 0.00000 0.00000 0.34768 0.00000 0.00000 0.34768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16333 *10**21 V / m**2 V20 TOT/SRF= -1.87350 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08167 0.00000 0.00000 1.08167 0.00000 0.00000 0.00000 1.08167 0.00000 0.00000 1.08167 0.00000 0.00000 0.00000 -2.16333 0.00000 0.00000 -2.16333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12319 *10**21 V / m**2 V20 TOT/SRF= -0.97271 -0.02405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56160 0.00000 0.00000 0.56160 0.00000 0.00000 0.00000 0.56160 0.00000 0.00000 0.56160 0.00000 0.00000 0.00000 -1.12319 0.00000 0.00000 -1.12319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.040 0.000 0.000 104.040 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.419 0.000 0.000 -134.419 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127379E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232069E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232069E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883749E-02 :DEN : DENSITY INTEGRALS = -6085.442395 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52144 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02782 0.52144 -0.54926 v5,v5c,v5x -1.21363 -0.45883 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00114 0.69825 -0.69711 v5,v5c,v5x 0.00114 0.69825 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991650 -5.0991302 -3.4997699 -3.4997699 -3.4936730 :EIG00006: -3.4936730 -3.4924169 -3.4910816 -2.6569307 -2.6569307 :EIG00011: -2.6567116 -2.6567116 -2.6544111 -2.6541178 -1.2935070 :EIG00016: -1.2933227 -1.2928286 -1.2925567 -1.2923066 -1.2923066 :EIG00021: -1.2919617 -1.2919617 -1.2913897 -1.2913333 -0.3411320 :EIG00026: -0.1913148 0.0510914 0.1607053 0.2197039 0.2197039 :EIG00031: 0.2367909 0.3186724 0.3268513 0.3268513 0.3347565 :EIG00036: 0.3939454 0.4072911 0.4072911 0.4360245 0.5386420 :EIG00041: 0.6562884 0.6797644 0.6797644 0.7231911 0.7358080 :EIG00046: 0.8017266 0.8206550 0.8206550 0.9997782 1.0036460 :EIG00051: 1.0964229 1.1741299 1.1741299 1.2265333 1.2309077 :EIG00056: 1.3162733 1.3192330 1.3192330 1.5213537 1.5213537 :EIG00061: 1.5232798 1.5232798 1.5713160 1.6143418 1.6514954 :EIG00066: 1.6514954 1.6726768 1.7212867 1.7273749 1.8539441 :EIG00071: 1.9641132 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182055 0.244106 2.00000000 :BAN00031: 31 0.222323 0.268934 2.00000000 :BAN00032: 32 0.235896 0.334280 2.00000000 :BAN00033: 33 0.265586 0.334280 2.00000000 :BAN00034: 34 0.273617 0.348216 2.00000000 :BAN00035: 35 0.287983 0.376487 2.00000000 :BAN00036: 36 0.298971 0.393950 1.93044284 :BAN00037: 37 0.338863 0.422995 1.89552404 :BAN00038: 38 0.339346 0.429748 1.86873160 :BAN00039: 39 0.369503 0.524332 0.19925585 :BAN00040: 40 0.370067 0.554707 0.10605816 :BAN00041: 41 0.439965 0.662254 0.00000000 :BAN00042: 42 0.440003 0.679794 0.00000000 :BAN00043: 43 0.601562 0.820703 0.00000000 :BAN00044: 44 0.605732 0.839704 0.00000000 :BAN00045: 45 0.631687 0.911832 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88790 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2516 0.0254 2.1568 4.3515 0.0000 1.3168 1.2569 1.2128 2.4651 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1645 -0.2507 6.0962 -3.4383 0.0149 -0.5072 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2794 0.1798 0.4121 0.2132 6.2368 0.3249 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.153436 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6231 -0.2167 0.0793 -0.2016 9.9194 -1.2921 0.0002 -2.0271 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3793 0.1365 1.0540 0.2174 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.153854 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878297 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7817 6.0408 -2.6364 0.0086 -0.2630 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1906 0.3359 0.2216 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.116420 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305777554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.354782065 = 26.1873116918 sum_i Sigma_oo(i)*n(i)/2= 82.0035011877 *n/2= 81.9984664668 :EORB -0.68260907651 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396944961 Ry :2S 001: 2S -59.323483681 Ry :2PP001: 2P* -51.025491354 Ry :2P 001: 2P -50.108085414 Ry :3S 001: 3S -5.989225684 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.477 0.000 0.000 -86.477 :1S 002: 1S -804.518882954 Ry :2S 002: 2S -99.917680708 Ry :2PP002: 2P* -88.775991746 Ry :2P 002: 2P -86.433459244 Ry :3S 002: 3S -11.515566063 Ry :3PP002: 3P* -7.843097862 Ry :3P 002: 3P -7.528849781 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.928 0.000 0.000 44.928 :1S 003: 1S -91.802639270 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058371 0.000000 14883.184765 14889.243136 :RTO002: 2 27.392481 0.000000 31233.448494 31260.840975 :RTO003: 3 71.055365 0.000000 1081.933920 1152.989285 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5239079 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232259 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782965 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230043 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006582 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001926 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001314 :DIS : CHARGE DISTANCE ( 0.0006582 for atom 1 spin 1) 0.0003274 :BIG check (qbig,qrms,qtot) 0.219D-03 0.285D-03 0.327D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42158 DISTAN 0.0001030 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002365 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 1.0888 Expected 0.1496 Next 0.0987 All 1.0821 :INFO : Bounds 0.484D-01 0.200D+00 0.101D+01 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 4.372 RED 1.089 PRED 0.150 NEXT 0.099 :INFO : DMIXM and Projections 0.484D-01 0.987D-01 :DIRP : |BROYD|= 0.212D-03 |PRATT|= 0.929D-04 ANGLE= 69.4 DEGREES :DIRB : |BROYD|= 0.529D-03 |PRATT|= 0.572D-03 ANGLE= 49.8 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283877 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343622 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230377 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784063 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.563 0.000 0.000 17.563 partial forces :FOR003: 3.ATOM 89.491 0.000 0.000 -89.491 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.563 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.491 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.563000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.491000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE282:282. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42268E+00 :EFG001: EFG = 0.33918 *10**21 V / m**2 V20 TOT/SRF= 0.29374 0.02276 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16959 0.00000 0.00000 -0.16959 0.00000 0.00000 0.00000 -0.16959 0.00000 0.00000 -0.16959 0.00000 0.00000 0.00000 0.33918 0.00000 0.00000 0.33918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16346 *10**21 V / m**2 V20 TOT/SRF= -1.87361 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08173 0.00000 0.00000 1.08173 0.00000 0.00000 0.00000 1.08173 0.00000 0.00000 1.08173 0.00000 0.00000 0.00000 -2.16346 0.00000 0.00000 -2.16346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12288 *10**21 V / m**2 V20 TOT/SRF= -0.97244 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56144 0.00000 0.00000 0.56144 0.00000 0.00000 0.00000 0.56144 0.00000 0.00000 0.56144 0.00000 0.00000 0.00000 -1.12288 0.00000 0.00000 -1.12288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 103.586 0.000 0.000 103.586 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.346 0.000 0.000 -134.346 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126790E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126790E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232468E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232468E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883556E-02 :DEN : DENSITY INTEGRALS = -6085.443009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52143 -0.45882 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02782 0.52143 -0.54926 v5,v5c,v5x -1.21362 -0.45882 -0.75480 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69824 -0.69710 v5,v5c,v5x 0.00113 0.69824 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991842 -5.0991494 -3.4997715 -3.4997715 -3.4936745 :EIG00006: -3.4936745 -3.4924033 -3.4910679 -2.6569500 -2.6569500 :EIG00011: -2.6567309 -2.6567309 -2.6544311 -2.6541378 -1.2934928 :EIG00016: -1.2933085 -1.2928145 -1.2925427 -1.2922923 -1.2922923 :EIG00021: -1.2919474 -1.2919474 -1.2913753 -1.2913189 -0.3411362 :EIG00026: -0.1913171 0.0510884 0.1606988 0.2197047 0.2197047 :EIG00031: 0.2367858 0.3186772 0.3268525 0.3268525 0.3347615 :EIG00036: 0.3939410 0.4072892 0.4072892 0.4360207 0.5386408 :EIG00041: 0.6562839 0.6797648 0.6797648 0.7231894 0.7358024 :EIG00046: 0.8017215 0.8206503 0.8206503 0.9997739 1.0036390 :EIG00051: 1.0964188 1.1741218 1.1741218 1.2265288 1.2309056 :EIG00056: 1.3162675 1.3192292 1.3192292 1.5213457 1.5213457 :EIG00061: 1.5232766 1.5232766 1.5713126 1.6143339 1.6514904 :EIG00066: 1.6514904 1.6726726 1.7212812 1.7273670 1.8539387 :EIG00071: 1.9641080 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182048 0.244105 2.00000000 :BAN00031: 31 0.222322 0.268935 2.00000000 :BAN00032: 32 0.235891 0.334283 2.00000000 :BAN00033: 33 0.265583 0.334283 2.00000000 :BAN00034: 34 0.273617 0.348220 2.00000000 :BAN00035: 35 0.287985 0.376488 2.00000000 :BAN00036: 36 0.298973 0.393945 1.93044119 :BAN00037: 37 0.338864 0.422992 1.89553049 :BAN00038: 38 0.339346 0.429745 1.86874918 :BAN00039: 39 0.369508 0.524332 0.19922184 :BAN00040: 40 0.370072 0.554705 0.10605730 :BAN00041: 41 0.439967 0.662250 0.00000000 :BAN00042: 42 0.440005 0.679794 0.00000000 :BAN00043: 43 0.601559 0.820700 0.00000000 :BAN00044: 44 0.605730 0.839699 0.00000000 :BAN00045: 45 0.631683 0.911829 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88790 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235244 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2516 0.0254 2.1568 4.3515 0.0000 1.3168 1.2570 1.2128 2.4650 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1645 -0.2507 6.0962 -3.4383 0.0149 -0.5072 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2794 0.1797 0.4121 0.2132 6.2367 0.3249 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.158326 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6231 -0.2167 0.0793 -0.2016 9.9194 -1.2921 0.0002 -2.0271 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3793 0.1365 1.0540 0.2174 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.153696 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878313 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7817 6.0408 -2.6364 0.0086 -0.2630 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1906 0.3359 0.2216 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.116435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305802318 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.354782065 = 26.1873116918 sum_i Sigma_oo(i)*n(i)/2= 82.0035011877 *n/2= 81.9984664668 :EORB -0.68260907651 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396953803 Ry :2S 001: 2S -59.323483375 Ry :2PP001: 2P* -51.025492275 Ry :2P 001: 2P -50.108086228 Ry :3S 001: 3S -5.989221720 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.162 0.000 0.000 -86.162 :1S 002: 1S -804.518849924 Ry :2S 002: 2S -99.917655923 Ry :2PP002: 2P* -88.775965788 Ry :2P 002: 2P -86.433433435 Ry :3S 002: 3S -11.515550076 Ry :3PP002: 3P* -7.843082060 Ry :3P 002: 3P -7.528834141 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.906 0.000 0.000 44.906 :1S 003: 1S -91.802668141 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058406 0.000000 14883.185070 14889.243476 :RTO002: 2 27.392297 0.000000 31233.448764 31260.841060 :RTO003: 3 71.056172 0.000000 1081.933977 1152.990149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5239747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232204 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283877 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343622 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230377 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784063 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001679 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000898 :DIS : CHARGE DISTANCE ( 0.0006000 for atom 1 spin 1) 0.0002859 :BIG check (qbig,qrms,qtot) 0.200D-03 0.257D-03 0.286D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42148 DISTAN 0.0000969 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002193 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 0.9345 Expected 0.0987 Next 0.0565 All 0.9279 :INFO : Bounds 0.521D-01 0.200D+00 0.177D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 4.436 RED 0.935 PRED 0.099 NEXT 0.056 :INFO : DMIXM and Projections 0.521D-01 0.565D-01 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.956D-04 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.593D-03 |PRATT|= 0.572D-03 ANGLE= 51.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283015 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230648 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429943 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.424 0.000 0.000 17.424 partial forces :FOR003: 3.ATOM 89.440 0.000 0.000 -89.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.424 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.424000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.440000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE283:283. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42267E+00 :EFG001: EFG = 0.33035 *10**21 V / m**2 V20 TOT/SRF= 0.28609 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16518 0.00000 0.00000 -0.16518 0.00000 0.00000 0.00000 -0.16518 0.00000 0.00000 -0.16518 0.00000 0.00000 0.00000 0.33035 0.00000 0.00000 0.33035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.16363 *10**21 V / m**2 V20 TOT/SRF= -1.87376 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08181 0.00000 0.00000 1.08181 0.00000 0.00000 0.00000 1.08181 0.00000 0.00000 1.08181 0.00000 0.00000 0.00000 -2.16363 0.00000 0.00000 -2.16363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12262 *10**21 V / m**2 V20 TOT/SRF= -0.97222 -0.02403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56131 0.00000 0.00000 0.56131 0.00000 0.00000 0.00000 0.56131 0.00000 0.00000 0.56131 0.00000 0.00000 0.00000 -1.12262 0.00000 0.00000 -1.12262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 103.015 0.000 0.000 103.015 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.264 0.000 0.000 -134.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126286E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126286E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232825E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232825E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883457E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883457E-02 :DEN : DENSITY INTEGRALS = -6085.442871 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52143 -0.45881 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02782 0.52143 -0.54926 v5,v5c,v5x -1.21361 -0.45881 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00112 0.69822 -0.69710 v5,v5c,v5x 0.00112 0.69822 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991964 -5.0991616 -3.4997829 -3.4997829 -3.4936860 :EIG00006: -3.4936860 -3.4923959 -3.4910605 -2.6569620 -2.6569620 :EIG00011: -2.6567429 -2.6567429 -2.6544434 -2.6541501 -1.2934831 :EIG00016: -1.2932988 -1.2928050 -1.2925331 -1.2922822 -1.2922822 :EIG00021: -1.2919374 -1.2919374 -1.2913651 -1.2913087 -0.3411403 :EIG00026: -0.1913195 0.0510858 0.1606879 0.2197019 0.2197019 :EIG00031: 0.2367738 0.3186783 0.3268501 0.3268501 0.3347622 :EIG00036: 0.3939276 0.4072853 0.4072853 0.4360078 0.5386413 :EIG00041: 0.6562798 0.6797633 0.6797633 0.7231871 0.7357933 :EIG00046: 0.8017172 0.8206464 0.8206464 0.9997694 1.0036324 :EIG00051: 1.0964148 1.1741143 1.1741143 1.2265248 1.2309047 :EIG00056: 1.3162622 1.3192255 1.3192255 1.5213385 1.5213385 :EIG00061: 1.5232743 1.5232743 1.5713096 1.6143260 1.6514854 :EIG00066: 1.6514854 1.6726692 1.7212742 1.7273597 1.8539344 :EIG00071: 1.9641028 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182039 0.244101 2.00000000 :BAN00031: 31 0.222319 0.268931 2.00000000 :BAN00032: 32 0.235885 0.334280 2.00000000 :BAN00033: 33 0.265578 0.334280 2.00000000 :BAN00034: 34 0.273613 0.348220 2.00000000 :BAN00035: 35 0.287980 0.376486 2.00000000 :BAN00036: 36 0.298973 0.393932 1.93043708 :BAN00037: 37 0.338858 0.422988 1.89554733 :BAN00038: 38 0.339338 0.429739 1.86878386 :BAN00039: 39 0.369507 0.524330 0.19917030 :BAN00040: 40 0.370071 0.554703 0.10604664 :BAN00041: 41 0.439964 0.662246 0.00000000 :BAN00042: 42 0.440002 0.679793 0.00000000 :BAN00043: 43 0.601555 0.820697 0.00000000 :BAN00044: 44 0.605727 0.839693 0.00000000 :BAN00045: 45 0.631677 0.911825 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88789 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2516 0.0254 2.1568 4.3515 0.0000 1.3167 1.2570 1.2129 2.4649 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1645 -0.2507 6.0962 -3.4383 0.0149 -0.5072 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2794 0.1797 0.4121 0.2132 6.2367 0.3249 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.164296 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6231 -0.2167 0.0793 -0.2016 9.9194 -1.2921 0.0002 -2.0270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3793 0.1365 1.0540 0.2174 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.153504 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878318 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7817 6.0408 -2.6364 0.0086 -0.2630 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1906 0.3359 0.2216 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.116435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305989471 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.354782065 = 26.1873116918 sum_i Sigma_oo(i)*n(i)/2= 82.0035011877 *n/2= 81.9984664668 :EORB -0.68260907651 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396983494 Ry :2S 001: 2S -59.323501005 Ry :2PP001: 2P* -51.025511611 Ry :2P 001: 2P -50.108105412 Ry :3S 001: 3S -5.989226876 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.784 0.000 0.000 -85.784 :1S 002: 1S -804.518827500 Ry :2S 002: 2S -99.917639634 Ry :2PP002: 2P* -88.775948654 Ry :2P 002: 2P -86.433416408 Ry :3S 002: 3S -11.515538995 Ry :3PP002: 3P* -7.843071094 Ry :3P 002: 3P -7.528823267 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.886 0.000 0.000 44.886 :1S 003: 1S -91.802680094 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058427 0.000000 14883.185578 14889.244004 :RTO002: 2 27.392114 0.000000 31233.449116 31260.841230 :RTO003: 3 71.056653 0.000000 1081.933996 1152.990649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5239764 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232038 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230648 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783966 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006021 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001368 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000739 :DIS : CHARGE DISTANCE ( 0.0006021 for atom 1 spin 1) 0.0002709 :BIG check (qbig,qrms,qtot) 0.201D-03 0.254D-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 5.42140 DISTAN 0.0000919 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002078 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 0.9478 Expected 0.0565 Next 0.0564 All 0.9474 :INFO : Bounds 0.550D-01 0.200D+00 0.177D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 4.503 RED 0.948 PRED 0.056 NEXT 0.056 :INFO : DMIXM and Projections 0.550D-01 0.564D-01 :DIRP : |BROYD|= 0.366D-04 |PRATT|= 0.971D-04 ANGLE= 45.7 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.572D-03 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282881 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230691 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.231 0.000 0.000 17.231 partial forces :FOR003: 3.ATOM 89.378 0.000 0.000 -89.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.231 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.231000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.378000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE284:284. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42267E+00 :EFG001: EFG = 0.32793 *10**21 V / m**2 V20 TOT/SRF= 0.28399 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16396 0.00000 0.00000 -0.16396 0.00000 0.00000 0.00000 -0.16396 0.00000 0.00000 -0.16396 0.00000 0.00000 0.00000 0.32793 0.00000 0.00000 0.32793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.16372 *10**21 V / m**2 V20 TOT/SRF= -1.87383 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08186 0.00000 0.00000 1.08186 0.00000 0.00000 0.00000 1.08186 0.00000 0.00000 1.08186 0.00000 0.00000 0.00000 -2.16372 0.00000 0.00000 -2.16372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12256 *10**21 V / m**2 V20 TOT/SRF= -0.97217 -0.02403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56128 0.00000 0.00000 0.56128 0.00000 0.00000 0.00000 0.56128 0.00000 0.00000 0.56128 0.00000 0.00000 0.00000 -1.12256 0.00000 0.00000 -1.12256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.861 0.000 0.000 102.861 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.240 0.000 0.000 -134.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126198E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232855E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232855E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883444E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883444E-02 :DEN : DENSITY INTEGRALS = -6085.442904 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52144 -0.45882 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02782 0.52144 -0.54926 v5,v5c,v5x -1.21361 -0.45882 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00112 0.69822 -0.69710 v5,v5c,v5x 0.00112 0.69822 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991967 -5.0991619 -3.4997845 -3.4997845 -3.4936875 :EIG00006: -3.4936875 -3.4923898 -3.4910544 -2.6569622 -2.6569622 :EIG00011: -2.6567431 -2.6567431 -2.6544437 -2.6541504 -1.2934824 :EIG00016: -1.2932981 -1.2928044 -1.2925325 -1.2922816 -1.2922816 :EIG00021: -1.2919367 -1.2919367 -1.2913644 -1.2913080 -0.3411411 :EIG00026: -0.1913198 0.0510857 0.1606850 0.2197027 0.2197027 :EIG00031: 0.2367709 0.3186812 0.3268510 0.3268510 0.3347652 :EIG00036: 0.3939247 0.4072854 0.4072854 0.4360052 0.5386423 :EIG00041: 0.6562791 0.6797644 0.6797644 0.7231883 0.7357914 :EIG00046: 0.8017175 0.8206461 0.8206461 0.9997693 1.0036317 :EIG00051: 1.0964150 1.1741130 1.1741130 1.2265250 1.2309051 :EIG00056: 1.3162616 1.3192254 1.3192254 1.5213374 1.5213374 :EIG00061: 1.5232746 1.5232746 1.5713095 1.6143242 1.6514853 :EIG00066: 1.6514853 1.6726698 1.7212732 1.7273585 1.8539343 :EIG00071: 1.9641028 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182036 0.244102 2.00000000 :BAN00031: 31 0.222319 0.268931 2.00000000 :BAN00032: 32 0.235884 0.334282 2.00000000 :BAN00033: 33 0.265578 0.334282 2.00000000 :BAN00034: 34 0.273613 0.348222 2.00000000 :BAN00035: 35 0.287981 0.376487 2.00000000 :BAN00036: 36 0.298974 0.393929 1.93044166 :BAN00037: 37 0.338859 0.422987 1.89556256 :BAN00038: 38 0.339337 0.429739 1.86880825 :BAN00039: 39 0.369509 0.524330 0.19915824 :BAN00040: 40 0.370073 0.554703 0.10604778 :BAN00041: 41 0.439966 0.662245 0.00000000 :BAN00042: 42 0.440003 0.679794 0.00000000 :BAN00043: 43 0.601555 0.820698 0.00000000 :BAN00044: 44 0.605728 0.839693 0.00000000 :BAN00045: 45 0.631677 0.911824 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88789 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2516 0.0254 2.1568 4.3515 0.0000 1.3167 1.2571 1.2129 2.4649 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1645 -0.2507 6.0962 -3.4383 0.0149 -0.5072 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2794 0.1797 0.4121 0.2132 6.2367 0.3249 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.166715 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6231 -0.2167 0.0793 -0.2016 9.9194 -1.2921 0.0002 -2.0270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3793 0.1365 1.0540 0.2174 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.153503 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878319 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7817 6.0408 -2.6364 0.0086 -0.2630 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1906 0.3359 0.2216 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.116437 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305972810 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.354782065 = 26.1873116918 sum_i Sigma_oo(i)*n(i)/2= 82.0035011877 *n/2= 81.9984664668 :EORB -0.68260907651 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396985855 Ry :2S 001: 2S -59.323500721 Ry :2PP001: 2P* -51.025511661 Ry :2P 001: 2P -50.108105434 Ry :3S 001: 3S -5.989225750 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.688 0.000 0.000 -85.688 :1S 002: 1S -804.518827045 Ry :2S 002: 2S -99.917639517 Ry :2PP002: 2P* -88.775948514 Ry :2P 002: 2P -86.433416271 Ry :3S 002: 3S -11.515538270 Ry :3PP002: 3P* -7.843070365 Ry :3P 002: 3P -7.528822527 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.881 0.000 0.000 44.881 :1S 003: 1S -91.802678409 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058442 0.000000 14883.185660 14889.244102 :RTO002: 2 27.392097 0.000000 31233.449212 31260.841310 :RTO003: 3 71.056659 0.000000 1081.933991 1152.990651 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5239849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346197 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232036 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282881 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230691 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001321 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000702 :DIS : CHARGE DISTANCE ( 0.0005857 for atom 1 spin 1) 0.0002627 :BIG check (qbig,qrms,qtot) 0.195D-03 0.247D-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 5.42140 DISTAN 0.0000894 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002019 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 0.9723 Expected 0.0564 Next 0.0520 All 0.9718 :INFO : Bounds 0.566D-01 0.200D+00 0.192D+01 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 4.574 RED 0.972 PRED 0.056 NEXT 0.052 :INFO : DMIXM and Projections 0.566D-01 0.520D-01 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.988D-04 ANGLE= 38.5 DEGREES :DIRB : |BROYD|= 0.514D-03 |PRATT|= 0.572D-03 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230817 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783853 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.173 0.000 0.000 17.173 partial forces :FOR003: 3.ATOM 89.359 0.000 0.000 -89.359 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.173 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.359 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.173000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.359000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE285:285. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42266E+00 :EFG001: EFG = 0.32006 *10**21 V / m**2 V20 TOT/SRF= 0.27718 0.02272 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16003 0.00000 0.00000 -0.16003 0.00000 0.00000 0.00000 -0.16003 0.00000 0.00000 -0.16003 0.00000 0.00000 0.00000 0.32006 0.00000 0.00000 0.32006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.16397 *10**21 V / m**2 V20 TOT/SRF= -1.87405 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08199 0.00000 0.00000 1.08199 0.00000 0.00000 0.00000 1.08199 0.00000 0.00000 1.08199 0.00000 0.00000 0.00000 -2.16397 0.00000 0.00000 -2.16397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12238 *10**21 V / m**2 V20 TOT/SRF= -0.97201 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56119 0.00000 0.00000 0.56119 0.00000 0.00000 0.00000 0.56119 0.00000 0.00000 0.56119 0.00000 0.00000 0.00000 -1.12238 0.00000 0.00000 -1.12238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.395 0.000 0.000 102.395 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.167 0.000 0.000 -134.167 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232914E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883404E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883404E-02 :DEN : DENSITY INTEGRALS = -6085.443115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52145 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52145 -0.54926 v5,v5c,v5x -1.21362 -0.45883 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00112 0.69821 -0.69709 v5,v5c,v5x 0.00112 0.69821 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991965 -5.0991618 -3.4997883 -3.4997883 -3.4936913 :EIG00006: -3.4936913 -3.4923675 -3.4910320 -2.6569615 -2.6569615 :EIG00011: -2.6567424 -2.6567424 -2.6544436 -2.6541503 -1.2934807 :EIG00016: -1.2932964 -1.2928028 -1.2925309 -1.2922799 -1.2922799 :EIG00021: -1.2919350 -1.2919350 -1.2913627 -1.2913063 -0.3411434 :EIG00026: -0.1913201 0.0510856 0.1606758 0.2197067 0.2197067 :EIG00031: 0.2367619 0.3186925 0.3268550 0.3268550 0.3347769 :EIG00036: 0.3939162 0.4072870 0.4072870 0.4359977 0.5386460 :EIG00041: 0.6562772 0.6797688 0.6797688 0.7231932 0.7357860 :EIG00046: 0.8017199 0.8206452 0.8206452 0.9997699 1.0036298 :EIG00051: 1.0964164 1.1741094 1.1741094 1.2265264 1.2309067 :EIG00056: 1.3162603 1.3192253 1.3192253 1.5213345 1.5213345 :EIG00061: 1.5232757 1.5232757 1.5713098 1.6143188 1.6514857 :EIG00066: 1.6514857 1.6726730 1.7212704 1.7273553 1.8539344 :EIG00071: 1.9641033 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182029 0.244103 2.00000000 :BAN00031: 31 0.222322 0.268934 2.00000000 :BAN00032: 32 0.235882 0.334287 2.00000000 :BAN00033: 33 0.265576 0.334287 2.00000000 :BAN00034: 34 0.273614 0.348231 2.00000000 :BAN00035: 35 0.287984 0.376493 2.00000000 :BAN00036: 36 0.298980 0.393920 1.93043812 :BAN00037: 37 0.338860 0.422987 1.89558331 :BAN00038: 38 0.339336 0.429738 1.86885227 :BAN00039: 39 0.369517 0.524334 0.19908688 :BAN00040: 40 0.370081 0.554704 0.10603941 :BAN00041: 41 0.439971 0.662243 0.00000000 :BAN00042: 42 0.440009 0.679798 0.00000000 :BAN00043: 43 0.601558 0.820700 0.00000000 :BAN00044: 44 0.605732 0.839691 0.00000000 :BAN00045: 45 0.631676 0.911823 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88789 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5083 6.2515 0.0254 2.1568 4.3515 0.0000 1.3167 1.2572 1.2129 2.4648 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1645 -0.2507 6.0962 -3.4383 0.0149 -0.5072 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2794 0.1797 0.4121 0.2132 6.2367 0.3249 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.175078 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6231 -0.2167 0.0793 -0.2016 9.9194 -1.2921 0.0002 -2.0270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3794 0.1365 1.0540 0.2174 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.153544 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7817 6.0408 -2.6364 0.0086 -0.2630 0.0015 -0.4364 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1906 0.3359 0.2216 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.116447 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305862153 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.354782065 = 26.1873116918 sum_i Sigma_oo(i)*n(i)/2= 82.0035011877 *n/2= 81.9984664668 :EORB -0.68260907651 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396989260 Ry :2S 001: 2S -59.323496201 Ry :2PP001: 2P* -51.025508117 Ry :2P 001: 2P -50.108101803 Ry :3S 001: 3S -5.989220203 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.399 0.000 0.000 -85.399 :1S 002: 1S -804.518827687 Ry :2S 002: 2S -99.917640595 Ry :2PP002: 2P* -88.775949619 Ry :2P 002: 2P -86.433417373 Ry :3S 002: 3S -11.515536546 Ry :3PP002: 3P* -7.843068617 Ry :3P 002: 3P -7.528820725 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.867 0.000 0.000 44.867 :1S 003: 1S -91.802671310 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058495 0.000000 14883.185889 14889.244384 :RTO002: 2 27.392057 0.000000 31233.449510 31260.841566 :RTO003: 3 71.056636 0.000000 1081.933972 1152.990608 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345957 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783231 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230817 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783853 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001191 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000575 :DIS : CHARGE DISTANCE ( 0.0005216 for atom 1 spin 1) 0.0002327 :BIG check (qbig,qrms,qtot) 0.174D-03 0.220D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42139 DISTAN 0.0000806 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001809 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 0.8989 Expected 0.0520 Next 0.0580 All 0.8963 :INFO : Bounds 0.632D-01 0.200D+00 0.173D+01 0.632D-01 :DIRM : MEMORY 8/8 RESCALE 4.648 RED 0.899 PRED 0.052 NEXT 0.058 :INFO : DMIXM and Projections 0.632D-01 0.580D-01 :DIRP : |BROYD|= 0.140D-04 |PRATT|= 0.101D-03 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.534D-04 |PRATT|= 0.573D-03 ANGLE= 26.3 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282483 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344082 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230830 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783847 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.996 0.000 0.000 16.996 partial forces :FOR003: 3.ATOM 89.300 0.000 0.000 -89.300 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.996 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.300 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.996000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.300000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE286:286. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42266E+00 :EFG001: EFG = 0.31942 *10**21 V / m**2 V20 TOT/SRF= 0.27662 0.02272 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15971 0.00000 0.00000 -0.15971 0.00000 0.00000 0.00000 -0.15971 0.00000 0.00000 -0.15971 0.00000 0.00000 0.00000 0.31942 0.00000 0.00000 0.31942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.16393 *10**21 V / m**2 V20 TOT/SRF= -1.87402 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08196 0.00000 0.00000 1.08196 0.00000 0.00000 0.00000 1.08196 0.00000 0.00000 1.08196 0.00000 0.00000 0.00000 -2.16393 0.00000 0.00000 -2.16393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12236 *10**21 V / m**2 V20 TOT/SRF= -0.97200 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56118 0.00000 0.00000 0.56118 0.00000 0.00000 0.00000 0.56118 0.00000 0.00000 0.56118 0.00000 0.00000 0.00000 -1.12236 0.00000 0.00000 -1.12236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.379 0.000 0.000 102.379 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.166 0.000 0.000 -134.166 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232911E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232911E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883397E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883397E-02 :DEN : DENSITY INTEGRALS = -6085.443166 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52145 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52145 -0.54926 v5,v5c,v5x -1.21363 -0.45883 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00112 0.69821 -0.69709 v5,v5c,v5x 0.00112 0.69821 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991964 -5.0991617 -3.4997889 -3.4997889 -3.4936919 :EIG00006: -3.4936919 -3.4923654 -3.4910300 -2.6569614 -2.6569614 :EIG00011: -2.6567423 -2.6567423 -2.6544435 -2.6541502 -1.2934801 :EIG00016: -1.2932957 -1.2928022 -1.2925303 -1.2922793 -1.2922793 :EIG00021: -1.2919344 -1.2919344 -1.2913621 -1.2913057 -0.3411434 :EIG00026: -0.1913199 0.0510855 0.1606749 0.2197072 0.2197072 :EIG00031: 0.2367610 0.3186935 0.3268555 0.3268555 0.3347781 :EIG00036: 0.3939152 0.4072873 0.4072873 0.4359968 0.5386463 :EIG00041: 0.6562772 0.6797694 0.6797694 0.7231938 0.7357856 :EIG00046: 0.8017205 0.8206452 0.8206452 0.9997701 1.0036296 :EIG00051: 1.0964165 1.1741093 1.1741093 1.2265267 1.2309069 :EIG00056: 1.3162605 1.3192255 1.3192255 1.5213344 1.5213344 :EIG00061: 1.5232758 1.5232758 1.5713099 1.6143185 1.6514858 :EIG00066: 1.6514858 1.6726735 1.7212702 1.7273553 1.8539344 :EIG00071: 1.9641034 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182029 0.244103 2.00000000 :BAN00031: 31 0.222322 0.268934 2.00000000 :BAN00032: 32 0.235882 0.334287 2.00000000 :BAN00033: 33 0.265576 0.334287 2.00000000 :BAN00034: 34 0.273614 0.348232 2.00000000 :BAN00035: 35 0.287984 0.376493 2.00000000 :BAN00036: 36 0.298980 0.393919 1.93043797 :BAN00037: 37 0.338860 0.422987 1.89558607 :BAN00038: 38 0.339336 0.429738 1.86885754 :BAN00039: 39 0.369518 0.524335 0.19907986 :BAN00040: 40 0.370082 0.554704 0.10603857 :BAN00041: 41 0.439972 0.662243 0.00000000 :BAN00042: 42 0.440010 0.679799 0.00000000 :BAN00043: 43 0.601558 0.820700 0.00000000 :BAN00044: 44 0.605732 0.839692 0.00000000 :BAN00045: 45 0.631676 0.911824 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88789 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235225 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5083 6.2515 0.0254 2.1568 4.3515 0.0000 1.3166 1.2572 1.2129 2.4648 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1645 -0.2507 6.0962 -3.4383 0.0149 -0.5072 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2794 0.1797 0.4121 0.2132 6.2367 0.3249 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.175910 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124407 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6231 -0.2167 0.0793 -0.2016 9.9194 -1.2921 0.0002 -2.0270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3794 0.1365 1.0540 0.2174 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.153567 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7817 6.0408 -2.6364 0.0086 -0.2630 0.0015 -0.4364 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1906 0.3359 0.2216 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.116448 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305842813 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.354782065 = 26.1873116918 sum_i Sigma_oo(i)*n(i)/2= 82.0035011877 *n/2= 81.9984664668 :EORB -0.68260907651 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396989020 Ry :2S 001: 2S -59.323495614 Ry :2PP001: 2P* -51.025507568 Ry :2P 001: 2P -50.108101251 Ry :3S 001: 3S -5.989219839 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.389 0.000 0.000 -85.389 :1S 002: 1S -804.518827248 Ry :2S 002: 2S -99.917640147 Ry :2PP002: 2P* -88.775949176 Ry :2P 002: 2P -86.433416930 Ry :3S 002: 3S -11.515535951 Ry :3PP002: 3P* -7.843068021 Ry :3P 002: 3P -7.528820128 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.867 0.000 0.000 44.867 :1S 003: 1S -91.802670904 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058500 0.000000 14883.185899 14889.244399 :RTO002: 2 27.392048 0.000000 31233.449520 31260.841567 :RTO003: 3 71.056631 0.000000 1081.933971 1152.990602 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345956 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232047 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282483 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344082 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230830 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783847 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001171 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000568 :DIS : CHARGE DISTANCE ( 0.0005170 for atom 1 spin 1) 0.0002303 :BIG check (qbig,qrms,qtot) 0.172D-03 0.218D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42140 DISTAN 0.0000795 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001790 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 0.9879 Expected 0.0580 Next 0.0323 All 0.9893 :INFO : Bounds 0.639D-01 0.200D+00 0.310D+01 0.639D-01 :DIRM : MEMORY 8/8 RESCALE 4.725 RED 0.988 PRED 0.058 NEXT 0.032 :INFO : DMIXM and Projections 0.639D-01 0.323D-01 :DIRP : |BROYD|= 0.442D-03 |PRATT|= 0.102D-03 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.573D-03 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281899 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231225 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.990 0.000 0.000 16.990 partial forces :FOR003: 3.ATOM 89.299 0.000 0.000 -89.299 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.990 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.299 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.990000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.299000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE287:287. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.30228 *10**21 V / m**2 V20 TOT/SRF= 0.26178 0.02261 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15114 0.00000 0.00000 -0.15114 0.00000 0.00000 0.00000 -0.15114 0.00000 0.00000 -0.15114 0.00000 0.00000 0.00000 0.30228 0.00000 0.00000 0.30228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16181 *10**21 V / m**2 V20 TOT/SRF= -1.87218 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08090 0.00000 0.00000 1.08090 0.00000 0.00000 0.00000 1.08090 0.00000 0.00000 1.08090 0.00000 0.00000 0.00000 -2.16181 0.00000 0.00000 -2.16181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12191 *10**21 V / m**2 V20 TOT/SRF= -0.97161 -0.02399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56096 0.00000 0.00000 0.56096 0.00000 0.00000 0.00000 0.56096 0.00000 0.00000 0.56096 0.00000 0.00000 0.00000 -1.12191 0.00000 0.00000 -1.12191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.194 0.000 0.000 102.194 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.196 0.000 0.000 -134.196 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125401E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125401E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232867E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232867E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883104E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883104E-02 :DEN : DENSITY INTEGRALS = -6085.445343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52145 -0.45889 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52145 -0.54926 v5,v5c,v5x -1.21367 -0.45889 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00111 0.69820 -0.69708 v5,v5c,v5x 0.00111 0.69820 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991981 -5.0991634 -3.4997951 -3.4997951 -3.4936979 :EIG00006: -3.4936979 -3.4923008 -3.4909652 -2.6569623 -2.6569623 :EIG00011: -2.6567432 -2.6567432 -2.6544462 -2.6541529 -1.2934579 :EIG00016: -1.2932735 -1.2927804 -1.2925085 -1.2922595 -1.2922595 :EIG00021: -1.2919146 -1.2919146 -1.2913428 -1.2912865 -0.3411410 :EIG00026: -0.1913104 0.0510842 0.1606548 0.2197254 0.2197254 :EIG00031: 0.2367409 0.3187273 0.3268736 0.3268736 0.3348164 :EIG00036: 0.3938955 0.4072981 0.4072981 0.4359803 0.5386533 :EIG00041: 0.6562790 0.6797891 0.6797891 0.7232116 0.7357796 :EIG00046: 0.8017379 0.8206417 0.8206417 0.9997764 1.0036241 :EIG00051: 1.0964218 1.1741075 1.1741075 1.2265348 1.2309101 :EIG00056: 1.3162670 1.3192318 1.3192318 1.5213326 1.5213326 :EIG00061: 1.5232773 1.5232773 1.5713126 1.6143131 1.6514909 :EIG00066: 1.6514909 1.6726876 1.7212672 1.7273568 1.8539334 :EIG00071: 1.9641089 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182016 0.244111 2.00000000 :BAN00031: 31 0.222336 0.268945 2.00000000 :BAN00032: 32 0.235883 0.334308 2.00000000 :BAN00033: 33 0.265578 0.334308 2.00000000 :BAN00034: 34 0.273623 0.348261 2.00000000 :BAN00035: 35 0.287996 0.376513 2.00000000 :BAN00036: 36 0.298993 0.393900 1.93043541 :BAN00037: 37 0.338868 0.422994 1.89565442 :BAN00038: 38 0.339336 0.429743 1.86899047 :BAN00039: 39 0.369546 0.524348 0.19889583 :BAN00040: 40 0.370110 0.554706 0.10602387 :BAN00041: 41 0.439990 0.662245 0.00000000 :BAN00042: 42 0.440028 0.679818 0.00000000 :BAN00043: 43 0.601569 0.820710 0.00000000 :BAN00044: 44 0.605747 0.839694 0.00000000 :BAN00045: 45 0.631675 0.911827 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88789 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5084 6.2514 0.0254 2.1568 4.3516 0.0000 1.3165 1.2575 1.2130 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1645 -0.2507 6.0962 -3.4382 0.0149 -0.5072 0.0044 -0.6611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2794 0.1798 0.4122 0.2132 6.2366 0.3249 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.198730 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6231 -0.2167 0.0793 -0.2016 9.9194 -1.2920 0.0002 -2.0270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3794 0.1365 1.0540 0.2174 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.154352 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878340 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7817 6.0408 -2.6364 0.0086 -0.2630 0.0015 -0.4364 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1906 0.3359 0.2216 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.116486 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305059513 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.354782065 = 26.1873116918 sum_i Sigma_oo(i)*n(i)/2= 82.0035011877 *n/2= 81.9984664668 :EORB -0.68260907651 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396962973 Ry :2S 001: 2S -59.323463747 Ry :2PP001: 2P* -51.025476196 Ry :2P 001: 2P -50.108069838 Ry :3S 001: 3S -5.989200577 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.291 0.000 0.000 -85.291 :1S 002: 1S -804.518808068 Ry :2S 002: 2S -99.917621188 Ry :2PP002: 2P* -88.775930270 Ry :2P 002: 2P -86.433398018 Ry :3S 002: 3S -11.515514783 Ry :3PP002: 3P* -7.843046876 Ry :3P 002: 3P -7.528798953 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.877 0.000 0.000 44.877 :1S 003: 1S -91.802670004 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058653 0.000000 14883.186030 14889.244682 :RTO002: 2 27.391786 0.000000 31233.449683 31260.841470 :RTO003: 3 71.056723 0.000000 1081.933964 1152.990687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5241281 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783403 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231225 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003435 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000679 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000254 :DIS : CHARGE DISTANCE ( 0.0003435 for atom 1 spin 1) 0.0001456 :BIG check (qbig,qrms,qtot) 0.115D-03 0.143D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42155 DISTAN 0.0000477 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001189 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 0.6325 Expected 0.0323 Next 0.0477 All 0.6619 :INFO : Bounds 0.965D-01 0.200D+00 0.210D+01 0.965D-01 :DIRM : MEMORY 8/8 RESCALE 4.830 RED 0.633 PRED 0.032 NEXT 0.048 :INFO : DMIXM and Projections 0.965D-01 0.477D-01 :DIRP : |BROYD|= 0.765D-04 |PRATT|= 0.947D-04 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.308D-03 |PRATT|= 0.573D-03 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281750 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344161 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231304 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783661 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.903 0.000 0.000 16.903 partial forces :FOR003: 3.ATOM 89.319 0.000 0.000 -89.319 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.903 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.319 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.903000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.319000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE288:288. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.29867 *10**21 V / m**2 V20 TOT/SRF= 0.25866 0.02259 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14934 0.00000 0.00000 -0.14934 0.00000 0.00000 0.00000 -0.14934 0.00000 0.00000 -0.14934 0.00000 0.00000 0.00000 0.29867 0.00000 0.00000 0.29867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.16142 *10**21 V / m**2 V20 TOT/SRF= -1.87184 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08071 0.00000 0.00000 1.08071 0.00000 0.00000 0.00000 1.08071 0.00000 0.00000 1.08071 0.00000 0.00000 0.00000 -2.16142 0.00000 0.00000 -2.16142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12182 *10**21 V / m**2 V20 TOT/SRF= -0.97152 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56091 0.00000 0.00000 0.56091 0.00000 0.00000 0.00000 0.56091 0.00000 0.00000 0.56091 0.00000 0.00000 0.00000 -1.12182 0.00000 0.00000 -1.12182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.138 0.000 0.000 102.138 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.189 0.000 0.000 -134.189 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125294E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125294E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232847E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232847E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883038E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883038E-02 :DEN : DENSITY INTEGRALS = -6085.445700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52145 -0.45890 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02780 0.52145 -0.54926 v5,v5c,v5x -1.21368 -0.45890 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00111 0.69820 -0.69708 v5,v5c,v5x 0.00111 0.69820 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991979 -5.0991632 -3.4997973 -3.4997973 -3.4937001 :EIG00006: -3.4937001 -3.4922886 -3.4909530 -2.6569619 -2.6569619 :EIG00011: -2.6567428 -2.6567428 -2.6544462 -2.6541529 -1.2934545 :EIG00016: -1.2932701 -1.2927770 -1.2925052 -1.2922564 -1.2922564 :EIG00021: -1.2919115 -1.2919115 -1.2913399 -1.2912835 -0.3411413 :EIG00026: -0.1913094 0.0510838 0.1606499 0.2197280 0.2197280 :EIG00031: 0.2367358 0.3187334 0.3268762 0.3268762 0.3348231 :EIG00036: 0.3938905 0.4072994 0.4072994 0.4359759 0.5386546 :EIG00041: 0.6562788 0.6797923 0.6797923 0.7232148 0.7357777 :EIG00046: 0.8017406 0.8206410 0.8206410 0.9997773 1.0036230 :EIG00051: 1.0964225 1.1741065 1.1741065 1.2265362 1.2309107 :EIG00056: 1.3162676 1.3192325 1.3192325 1.5213318 1.5213318 :EIG00061: 1.5232776 1.5232776 1.5713129 1.6143113 1.6514916 :EIG00066: 1.6514916 1.6726899 1.7212660 1.7273564 1.8539333 :EIG00071: 1.9641096 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182013 0.244112 2.00000000 :BAN00031: 31 0.222338 0.268946 2.00000000 :BAN00032: 32 0.235883 0.334311 2.00000000 :BAN00033: 33 0.265578 0.334311 2.00000000 :BAN00034: 34 0.273624 0.348266 2.00000000 :BAN00035: 35 0.287998 0.376516 2.00000000 :BAN00036: 36 0.298995 0.393895 1.93043497 :BAN00037: 37 0.338869 0.422994 1.89566898 :BAN00038: 38 0.339335 0.429743 1.86901815 :BAN00039: 39 0.369550 0.524351 0.19885777 :BAN00040: 40 0.370114 0.554706 0.10602012 :BAN00041: 41 0.439993 0.662245 0.00000000 :BAN00042: 42 0.440031 0.679821 0.00000000 :BAN00043: 43 0.601571 0.820711 0.00000000 :BAN00044: 44 0.605750 0.839694 0.00000000 :BAN00045: 45 0.631674 0.911827 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88788 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5084 6.2514 0.0254 2.1568 4.3516 0.0000 1.3165 1.2575 1.2130 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1645 -0.2507 6.0962 -3.4382 0.0149 -0.5072 0.0044 -0.6611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2794 0.1798 0.4122 0.2132 6.2366 0.3249 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.203361 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6231 -0.2167 0.0793 -0.2016 9.9194 -1.2920 0.0002 -2.0270 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3794 0.1365 1.0540 0.2174 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.154487 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878342 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7818 6.0408 -2.6364 0.0086 -0.2630 0.0015 -0.4364 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1906 0.3359 0.2216 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.116491 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304946626 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.354782065 = 26.1873116918 sum_i Sigma_oo(i)*n(i)/2= 82.0035011877 *n/2= 81.9984664668 :EORB -0.68260907651 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396958255 Ry :2S 001: 2S -59.323457708 Ry :2PP001: 2P* -51.025470266 Ry :2P 001: 2P -50.108063899 Ry :3S 001: 3S -5.989197589 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.259 0.000 0.000 -85.259 :1S 002: 1S -804.518804421 Ry :2S 002: 2S -99.917618090 Ry :2PP002: 2P* -88.775927117 Ry :2P 002: 2P -86.433394872 Ry :3S 002: 3S -11.515511495 Ry :3PP002: 3P* -7.843043590 Ry :3P 002: 3P -7.528795662 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.877 0.000 0.000 44.877 :1S 003: 1S -91.802669420 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058688 0.000000 14883.186021 14889.244709 :RTO002: 2 27.391742 0.000000 31233.449717 31260.841459 :RTO003: 3 71.056715 0.000000 1081.933967 1152.990682 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5241439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345307 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231902 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281750 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344161 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231304 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783661 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003091 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000585 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000225 :DIS : CHARGE DISTANCE ( 0.0003091 for atom 1 spin 1) 0.0001300 :BIG check (qbig,qrms,qtot) 0.103D-03 0.129D-03 0.130D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42157 DISTAN 0.0000420 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001070 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.518D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 0.8902 Expected 0.0477 Next 0.0728 All 0.8995 :INFO : Bounds 0.107D+00 0.200D+00 0.137D+01 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 5.181 RED 0.890 PRED 0.048 NEXT 0.073 :INFO : DMIXM and Projections 0.107D+00 0.728D-01 :DIRP : |BROYD|= 0.656D-03 |PRATT|= 0.995D-04 ANGLE= 24.4 DEGREES :DIRB : |BROYD|= 0.276D-02 |PRATT|= 0.574D-03 ANGLE= 24.7 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280134 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232003 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.879 0.000 0.000 16.879 partial forces :FOR003: 3.ATOM 89.312 0.000 0.000 -89.312 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.879 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.312 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.879000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.312000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE289:289. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.26630 *10**21 V / m**2 V20 TOT/SRF= 0.23062 0.02245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13315 0.00000 0.00000 -0.13315 0.00000 0.00000 0.00000 -0.13315 0.00000 0.00000 -0.13315 0.00000 0.00000 0.00000 0.26630 0.00000 0.00000 0.26630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15788 *10**21 V / m**2 V20 TOT/SRF= -1.86878 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07894 0.00000 0.00000 1.07894 0.00000 0.00000 0.00000 1.07894 0.00000 0.00000 1.07894 0.00000 0.00000 0.00000 -2.15788 0.00000 0.00000 -2.15788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12097 *10**21 V / m**2 V20 TOT/SRF= -0.97079 -0.02393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56049 0.00000 0.00000 0.56049 0.00000 0.00000 0.00000 0.56049 0.00000 0.00000 0.56049 0.00000 0.00000 0.00000 -1.12097 0.00000 0.00000 -1.12097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.620 0.000 0.000 101.620 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.110 0.000 0.000 -134.110 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124308E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124308E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232780E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882454E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882454E-02 :DEN : DENSITY INTEGRALS = -6085.448664 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45898 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02779 0.52148 -0.54926 v5,v5c,v5x -1.21374 -0.45898 -0.75477 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991992 -5.0991645 -3.4998117 -3.4998117 -3.4937141 :EIG00006: -3.4937141 -3.4921770 -3.4908412 -2.6569620 -2.6569620 :EIG00011: -2.6567429 -2.6567429 -2.6544492 -2.6541559 -1.2934298 :EIG00016: -1.2932454 -1.2927529 -1.2924810 -1.2922345 -1.2922345 :EIG00021: -1.2918896 -1.2918896 -1.2913186 -1.2912622 -0.3411463 :EIG00026: -0.1913041 0.0510796 0.1606104 0.2197528 0.2197528 :EIG00031: 0.2366965 0.3187883 0.3269009 0.3269009 0.3348837 :EIG00036: 0.3938522 0.4073116 0.4073116 0.4359432 0.5386634 :EIG00041: 0.6562746 0.6798179 0.6798179 0.7232405 0.7357610 :EIG00046: 0.8017591 0.8206331 0.8206331 0.9997832 1.0036125 :EIG00051: 1.0964275 1.1740958 1.1740958 1.2265441 1.2309131 :EIG00056: 1.3162687 1.3192359 1.3192359 1.5213226 1.5213226 :EIG00061: 1.5232781 1.5232781 1.5713132 1.6142954 1.6514958 :EIG00066: 1.6514958 1.6727075 1.7212557 1.7273505 1.8539307 :EIG00071: 1.9641126 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181985 0.244121 2.00000000 :BAN00031: 31 0.222355 0.268960 2.00000000 :BAN00032: 32 0.235879 0.334342 2.00000000 :BAN00033: 33 0.265576 0.334342 2.00000000 :BAN00034: 34 0.273634 0.348314 2.00000000 :BAN00035: 35 0.288014 0.376545 2.00000000 :BAN00036: 36 0.299016 0.393856 1.93043348 :BAN00037: 37 0.338880 0.422999 1.89578835 :BAN00038: 38 0.339331 0.429744 1.86924560 :BAN00039: 39 0.369594 0.524369 0.19853825 :BAN00040: 40 0.370158 0.554706 0.10599432 :BAN00041: 41 0.440021 0.662241 0.00000000 :BAN00042: 42 0.440059 0.679847 0.00000000 :BAN00043: 43 0.601586 0.820721 0.00000000 :BAN00044: 44 0.605772 0.839692 0.00000000 :BAN00045: 45 0.631669 0.911826 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88788 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5084 6.2512 0.0254 2.1568 4.3516 0.0000 1.3162 1.2580 1.2132 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1645 -0.2507 6.0962 -3.4382 0.0149 -0.5072 0.0044 -0.6611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2794 0.1798 0.4122 0.2132 6.2364 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.243785 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124393 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6231 -0.2167 0.0793 -0.2016 9.9194 -1.2920 0.0002 -2.0269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3793 0.1365 1.0540 0.2174 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.155459 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7818 6.0408 -2.6364 0.0086 -0.2630 0.0015 -0.4364 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2384 0.1907 0.3359 0.2216 0.0987 0.2562 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.116553 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304021532 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.354782065 = 26.1873116918 sum_i Sigma_oo(i)*n(i)/2= 82.0035011877 *n/2= 81.9984664668 :EORB -0.68260907651 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396916159 Ry :2S 001: 2S -59.323401311 Ry :2PP001: 2P* -51.025415179 Ry :2P 001: 2P -50.108008704 Ry :3S 001: 3S -5.989166354 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.952 0.000 0.000 -84.952 :1S 002: 1S -804.518774172 Ry :2S 002: 2S -99.917595090 Ry :2PP002: 2P* -88.775903324 Ry :2P 002: 2P -86.433371181 Ry :3S 002: 3S -11.515487611 Ry :3PP002: 3P* -7.843019706 Ry :3P 002: 3P -7.528771739 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.870 0.000 0.000 44.870 :1S 003: 1S -91.802667127 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058968 0.000000 14883.185892 14889.244860 :RTO002: 2 27.391431 0.000000 31233.450103 31260.841534 :RTO003: 3 71.056794 0.000000 1081.934012 1152.990807 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231905 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280134 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232003 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000345 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000150 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000122 :DIS : CHARGE DISTANCE ( 0.0000345 for atom 1 spin 1) 0.0000205 :BIG check (qbig,qrms,qtot) 0.115D-04 0.161D-04 0.205D-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 5.42161 DISTAN 0.0000098 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000080 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 0.1739 Expected 0.0728 Next 0.6747 All 0.0825 :INFO : Bounds 0.215D+00 0.200D+00 0.148D+00 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 4.718 RED 0.174 PRED 0.073 NEXT 0.675 :INFO : DMIXM and Projections 0.148D+00 0.675D+00 :DIRP : |BROYD|= 0.604D-04 |PRATT|= 0.293D-04 ANGLE= 19.1 DEGREES :DIRB : |BROYD|= 0.991D-04 |PRATT|= 0.653D-04 ANGLE= 26.3 DEGREES MSEC1 MIXING SCHEME WITH 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344328 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429892 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.668 0.000 0.000 16.668 partial forces :FOR003: 3.ATOM 89.240 0.000 0.000 -89.240 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.668 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.240 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.668000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.240000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE290:290. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.26725 *10**21 V / m**2 V20 TOT/SRF= 0.23144 0.02246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13362 0.00000 0.00000 -0.13362 0.00000 0.00000 0.00000 -0.13362 0.00000 0.00000 -0.13362 0.00000 0.00000 0.00000 0.26725 0.00000 0.00000 0.26725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15773 *10**21 V / m**2 V20 TOT/SRF= -1.86865 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07887 0.00000 0.00000 1.07887 0.00000 0.00000 0.00000 1.07887 0.00000 0.00000 1.07887 0.00000 0.00000 0.00000 -2.15773 0.00000 0.00000 -2.15773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12103 *10**21 V / m**2 V20 TOT/SRF= -0.97084 -0.02393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56051 0.00000 0.00000 0.56051 0.00000 0.00000 0.00000 0.56051 0.00000 0.00000 0.56051 0.00000 0.00000 0.00000 -1.12103 0.00000 0.00000 -1.12103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.736 0.000 0.000 101.736 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.122 0.000 0.000 -134.122 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124429E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124429E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232714E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232714E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882500E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882500E-02 :DEN : DENSITY INTEGRALS = -6085.448389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52147 -0.45898 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02779 0.52147 -0.54926 v5,v5c,v5x -1.21374 -0.45898 -0.75477 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991979 -5.0991632 -3.4998141 -3.4998141 -3.4937166 :EIG00006: -3.4937166 -3.4921803 -3.4908445 -2.6569609 -2.6569609 :EIG00011: -2.6567418 -2.6567418 -2.6544478 -2.6541545 -1.2934324 :EIG00016: -1.2932480 -1.2927555 -1.2924836 -1.2922371 -1.2922371 :EIG00021: -1.2918921 -1.2918921 -1.2913211 -1.2912647 -0.3411463 :EIG00026: -0.1913048 0.0510795 0.1606107 0.2197516 0.2197516 :EIG00031: 0.2366959 0.3187861 0.3268995 0.3268995 0.3348813 :EIG00036: 0.3938506 0.4073108 0.4073108 0.4359415 0.5386623 :EIG00041: 0.6562747 0.6798161 0.6798161 0.7232392 0.7357606 :EIG00046: 0.8017582 0.8206329 0.8206329 0.9997828 1.0036127 :EIG00051: 1.0964271 1.1740963 1.1740963 1.2265429 1.2309125 :EIG00056: 1.3162683 1.3192352 1.3192352 1.5213229 1.5213229 :EIG00061: 1.5232774 1.5232774 1.5713128 1.6142967 1.6514954 :EIG00066: 1.6514954 1.6727067 1.7212554 1.7273512 1.8539307 :EIG00071: 1.9641118 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181986 0.244119 2.00000000 :BAN00031: 31 0.222354 0.268959 2.00000000 :BAN00032: 32 0.235880 0.334340 2.00000000 :BAN00033: 33 0.265576 0.334340 2.00000000 :BAN00034: 34 0.273633 0.348311 2.00000000 :BAN00035: 35 0.288013 0.376544 2.00000000 :BAN00036: 36 0.299014 0.393855 1.93043291 :BAN00037: 37 0.338879 0.422999 1.89578798 :BAN00038: 38 0.339329 0.429744 1.86924450 :BAN00039: 39 0.369592 0.524367 0.19854158 :BAN00040: 40 0.370156 0.554705 0.10599303 :BAN00041: 41 0.440019 0.662241 0.00000000 :BAN00042: 42 0.440057 0.679845 0.00000000 :BAN00043: 43 0.601585 0.820720 0.00000000 :BAN00044: 44 0.605771 0.839692 0.00000000 :BAN00045: 45 0.631668 0.911826 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88788 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233543 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2493 0.0254 2.1570 4.3518 0.0000 1.3180 1.2542 1.2126 2.4645 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0948 -3.4389 0.0152 -0.5007 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1789 0.4139 0.2130 6.2342 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.037190 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9773 0.0093 0.3882 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6375 -0.2160 0.0751 -0.2025 9.9194 -1.2920 0.0002 -2.0371 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3649 0.1378 1.0584 0.2170 0.0580 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.187342 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878732 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3769 0.1073 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7899 6.0412 -2.6363 0.0087 -0.2616 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2424 0.1891 0.3357 0.2220 0.0987 0.2565 0.0131 0.2596 :VZZ003: EFG INSIDE SPHERE 3 = -1.119230 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303019263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3068312245 = 26.1804550816 sum_i Sigma_oo(i)*n(i)/2= 81.9605190247 *n/2= 81.972511776 :EORB -0.685842451166 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396920017 Ry :2S 001: 2S -59.323405674 Ry :2PP001: 2P* -51.025419491 Ry :2P 001: 2P -50.108013021 Ry :3S 001: 3S -5.989169291 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.025 0.000 0.000 -85.025 :1S 002: 1S -804.518776630 Ry :2S 002: 2S -99.917597739 Ry :2PP002: 2P* -88.775905945 Ry :2P 002: 2P -86.433373805 Ry :3S 002: 3S -11.515490313 Ry :3PP002: 3P* -7.843022386 Ry :3P 002: 3P -7.528774414 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.875 0.000 0.000 44.875 :1S 003: 1S -91.802666123 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059926 0.000000 14883.185801 14889.245728 :RTO002: 2 27.392768 0.000000 31233.450038 31260.842806 :RTO003: 3 71.057392 0.000000 1081.934016 1152.991408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5260332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234722 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344328 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012590 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002592 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003484 :DIS : CHARGE DISTANCE ( 0.0012590 for atom 1 spin 1) 0.0006222 :BIG check (qbig,qrms,qtot) 0.420D-03 0.544D-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 5.42159 DISTAN 0.0001427 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003424 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 32.0227 Expected 0.6747 Next 0.0199 All 38.8644 :INFO : Bounds 0.741D-01 0.200D+00 0.504D+01 0.741D-01 :DIRM : MEMORY 8/8 RESCALE 4.727 RED 32.023 PRED 0.675 NEXT 0.020 :INFO : DMIXM and Projections 0.741D-01 0.199D-01 :DIRP : |BROYD|= 0.570D-04 |PRATT|= 0.213D-03 ANGLE= 69.8 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.127D-02 ANGLE= 118.8 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344377 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231975 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783543 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.711 0.000 0.000 16.711 partial forces :FOR003: 3.ATOM 89.247 0.000 0.000 -89.247 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.711 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.247 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.711000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.247000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE291:291. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42259E+00 :EFG001: EFG = 0.26744 *10**21 V / m**2 V20 TOT/SRF= 0.23161 0.02245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13372 0.00000 0.00000 -0.13372 0.00000 0.00000 0.00000 -0.13372 0.00000 0.00000 -0.13372 0.00000 0.00000 0.00000 0.26744 0.00000 0.00000 0.26744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15805 *10**21 V / m**2 V20 TOT/SRF= -1.86892 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07902 0.00000 0.00000 1.07902 0.00000 0.00000 0.00000 1.07902 0.00000 0.00000 1.07902 0.00000 0.00000 0.00000 -2.15805 0.00000 0.00000 -2.15805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12101 *10**21 V / m**2 V20 TOT/SRF= -0.97082 -0.02393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56050 0.00000 0.00000 0.56050 0.00000 0.00000 0.00000 0.56050 0.00000 0.00000 0.56050 0.00000 0.00000 0.00000 -1.12101 0.00000 0.00000 -1.12101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.648 0.000 0.000 101.648 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.122 0.000 0.000 -134.122 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124365E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124365E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232785E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232785E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882500E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882500E-02 :DEN : DENSITY INTEGRALS = -6085.448607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52147 -0.45898 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02779 0.52147 -0.54926 v5,v5c,v5x -1.21374 -0.45898 -0.75477 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991999 -5.0991652 -3.4998098 -3.4998098 -3.4937123 :EIG00006: -3.4937123 -3.4921791 -3.4908433 -2.6569627 -2.6569627 :EIG00011: -2.6567436 -2.6567436 -2.6544498 -2.6541565 -1.2934303 :EIG00016: -1.2932460 -1.2927535 -1.2924816 -1.2922350 -1.2922350 :EIG00021: -1.2918901 -1.2918901 -1.2913191 -1.2912627 -0.3411455 :EIG00026: -0.1913037 0.0510800 0.1606130 0.2197534 0.2197534 :EIG00031: 0.2366993 0.3187876 0.3269013 0.3269013 0.3348831 :EIG00036: 0.3938549 0.4073122 0.4073122 0.4359457 0.5386630 :EIG00041: 0.6562751 0.6798176 0.6798176 0.7232398 0.7357622 :EIG00046: 0.8017590 0.8206333 0.8206333 0.9997833 1.0036128 :EIG00051: 1.0964277 1.1740967 1.1740967 1.2265436 1.2309130 :EIG00056: 1.3162690 1.3192360 1.3192360 1.5213232 1.5213232 :EIG00061: 1.5232779 1.5232779 1.5713133 1.6142968 1.6514958 :EIG00066: 1.6514958 1.6727072 1.7212566 1.7273513 1.8539307 :EIG00071: 1.9641128 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181987 0.244121 2.00000000 :BAN00031: 31 0.222356 0.268961 2.00000000 :BAN00032: 32 0.235881 0.334342 2.00000000 :BAN00033: 33 0.265577 0.334342 2.00000000 :BAN00034: 34 0.273635 0.348313 2.00000000 :BAN00035: 35 0.288015 0.376545 2.00000000 :BAN00036: 36 0.299015 0.393859 1.93043220 :BAN00037: 37 0.338881 0.423000 1.89578103 :BAN00038: 38 0.339332 0.429746 1.86923392 :BAN00039: 39 0.369594 0.524369 0.19854839 :BAN00040: 40 0.370159 0.554706 0.10599558 :BAN00041: 41 0.440021 0.662241 0.00000000 :BAN00042: 42 0.440059 0.679847 0.00000000 :BAN00043: 43 0.601586 0.820721 0.00000000 :BAN00044: 44 0.605772 0.839692 0.00000000 :BAN00045: 45 0.631669 0.911827 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88788 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233527 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2493 0.0254 2.1570 4.3518 0.0000 1.3180 1.2542 1.2126 2.4645 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0948 -3.4389 0.0152 -0.5007 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1789 0.4139 0.2130 6.2342 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.036268 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9773 0.0093 0.3882 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6375 -0.2160 0.0751 -0.2025 9.9194 -1.2920 0.0002 -2.0371 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3649 0.1378 1.0584 0.2170 0.0580 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.187340 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878737 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3769 0.1073 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7899 6.0412 -2.6363 0.0087 -0.2616 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2424 0.1891 0.3357 0.2220 0.0987 0.2565 0.0131 0.2596 :VZZ003: EFG INSIDE SPHERE 3 = -1.119235 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302920236 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3068312245 = 26.1804550816 sum_i Sigma_oo(i)*n(i)/2= 81.9605190247 *n/2= 81.972511776 :EORB -0.685842451166 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396917828 Ry :2S 001: 2S -59.323402925 Ry :2PP001: 2P* -51.025416829 Ry :2P 001: 2P -50.108010351 Ry :3S 001: 3S -5.989166016 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.968 0.000 0.000 -84.968 :1S 002: 1S -804.518775791 Ry :2S 002: 2S -99.917596055 Ry :2PP002: 2P* -88.775904373 Ry :2P 002: 2P -86.433372219 Ry :3S 002: 3S -11.515488206 Ry :3PP002: 3P* -7.843020298 Ry :3P 002: 3P -7.528772327 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.873 0.000 0.000 44.873 :1S 003: 1S -91.802667285 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059926 0.000000 14883.185927 14889.245853 :RTO002: 2 27.392760 0.000000 31233.450102 31260.842861 :RTO003: 3 71.057474 0.000000 1081.934005 1152.991479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5260527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2328972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787372 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344377 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231975 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783543 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002618 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003578 :DIS : CHARGE DISTANCE ( 0.0012764 for atom 1 spin 1) 0.0006320 :BIG check (qbig,qrms,qtot) 0.425D-03 0.552D-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 5.42162 DISTAN 0.0001420 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003468 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 1.0041 Expected 0.0199 Next 0.0121 All 1.0123 :INFO : Bounds 0.732D-01 0.200D+00 0.830D+01 0.732D-01 :DIRM : MEMORY 8/8 RESCALE 4.744 RED 1.004 PRED 0.020 NEXT 0.012 :INFO : DMIXM and Projections 0.732D-01 0.121D-01 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.210D-03 ANGLE= 105.4 DEGREES :DIRB : |BROYD|= 0.284D-03 |PRATT|= 0.127D-02 ANGLE= 57.6 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280258 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231962 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432031 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.680 0.000 0.000 16.680 partial forces :FOR003: 3.ATOM 89.249 0.000 0.000 -89.249 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.680 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.249 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.680000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.249000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE292:292. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.26646 *10**21 V / m**2 V20 TOT/SRF= 0.23076 0.02246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13323 0.00000 0.00000 -0.13323 0.00000 0.00000 0.00000 -0.13323 0.00000 0.00000 -0.13323 0.00000 0.00000 0.00000 0.26646 0.00000 0.00000 0.26646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15741 *10**21 V / m**2 V20 TOT/SRF= -1.86838 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07871 0.00000 0.00000 1.07871 0.00000 0.00000 0.00000 1.07871 0.00000 0.00000 1.07871 0.00000 0.00000 0.00000 -2.15741 0.00000 0.00000 -2.15741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12104 *10**21 V / m**2 V20 TOT/SRF= -0.97085 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56052 0.00000 0.00000 0.56052 0.00000 0.00000 0.00000 0.56052 0.00000 0.00000 0.56052 0.00000 0.00000 0.00000 -1.12104 0.00000 0.00000 -1.12104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.807 0.000 0.000 101.807 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.120 0.000 0.000 -134.120 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124497E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124497E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232612E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232612E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882505E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882505E-02 :DEN : DENSITY INTEGRALS = -6085.448198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45898 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02779 0.52148 -0.54926 v5,v5c,v5x -1.21375 -0.45898 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991954 -5.0991607 -3.4998201 -3.4998201 -3.4937226 :EIG00006: -3.4937226 -3.4921799 -3.4908441 -2.6569584 -2.6569584 :EIG00011: -2.6567393 -2.6567393 -2.6544453 -2.6541520 -1.2934337 :EIG00016: -1.2932494 -1.2927567 -1.2924848 -1.2922384 -1.2922384 :EIG00021: -1.2918935 -1.2918935 -1.2913225 -1.2912661 -0.3411470 :EIG00026: -0.1913054 0.0510790 0.1606068 0.2197498 0.2197498 :EIG00031: 0.2366903 0.3187854 0.3268978 0.3268978 0.3348804 :EIG00036: 0.3938441 0.4073096 0.4073096 0.4359351 0.5386624 :EIG00041: 0.6562745 0.6798153 0.6798153 0.7232395 0.7357583 :EIG00046: 0.8017586 0.8206326 0.8206326 0.9997827 1.0036126 :EIG00051: 1.0964268 1.1740960 1.1740960 1.2265431 1.2309125 :EIG00056: 1.3162683 1.3192349 1.3192349 1.5213229 1.5213229 :EIG00061: 1.5232773 1.5232773 1.5713126 1.6142963 1.6514954 :EIG00066: 1.6514954 1.6727072 1.7212540 1.7273513 1.8539310 :EIG00071: 1.9641113 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181984 0.244117 2.00000000 :BAN00031: 31 0.222353 0.268957 2.00000000 :BAN00032: 32 0.235878 0.334338 2.00000000 :BAN00033: 33 0.265574 0.334338 2.00000000 :BAN00034: 34 0.273631 0.348310 2.00000000 :BAN00035: 35 0.288010 0.376543 2.00000000 :BAN00036: 36 0.299013 0.393848 1.93043130 :BAN00037: 37 0.338875 0.422997 1.89579667 :BAN00038: 38 0.339325 0.429743 1.86925948 :BAN00039: 39 0.369590 0.524366 0.19852104 :BAN00040: 40 0.370154 0.554704 0.10598679 :BAN00041: 41 0.440017 0.662240 0.00000000 :BAN00042: 42 0.440055 0.679844 0.00000000 :BAN00043: 43 0.601585 0.820720 0.00000000 :BAN00044: 44 0.605771 0.839691 0.00000000 :BAN00045: 45 0.631667 0.911825 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88787 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48230 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233569 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2494 0.0254 2.1570 4.3518 0.0000 1.3180 1.2543 1.2126 2.4645 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0948 -3.4389 0.0152 -0.5007 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1789 0.4139 0.2129 6.2342 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.039167 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124670 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9773 0.0093 0.3882 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6375 -0.2160 0.0751 -0.2025 9.9194 -1.2920 0.0002 -2.0371 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3649 0.1378 1.0584 0.2170 0.0580 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.187388 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878726 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3769 0.1073 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7899 6.0412 -2.6363 0.0087 -0.2616 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2424 0.1891 0.3357 0.2220 0.0987 0.2565 0.0131 0.2596 :VZZ003: EFG INSIDE SPHERE 3 = -1.119223 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303110014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3068312245 = 26.1804550816 sum_i Sigma_oo(i)*n(i)/2= 81.9605190247 *n/2= 81.972511776 :EORB -0.685842451166 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396921880 Ry :2S 001: 2S -59.323408372 Ry :2PP001: 2P* -51.025422056 Ry :2P 001: 2P -50.108015599 Ry :3S 001: 3S -5.989173174 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.072 0.000 0.000 -85.072 :1S 002: 1S -804.518777480 Ry :2S 002: 2S -99.917599085 Ry :2PP002: 2P* -88.775907229 Ry :2P 002: 2P -86.433375096 Ry :3S 002: 3S -11.515491763 Ry :3PP002: 3P* -7.843023815 Ry :3P 002: 3P -7.528775838 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.878 0.000 0.000 44.878 :1S 003: 1S -91.802664683 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059935 0.000000 14883.185670 14889.245605 :RTO002: 2 27.392763 0.000000 31233.449963 31260.842726 :RTO003: 3 71.057286 0.000000 1081.934025 1152.991311 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5260055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234675 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787258 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231962 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002534 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003374 :DIS : CHARGE DISTANCE ( 0.0012360 for atom 1 spin 1) 0.0006090 :BIG check (qbig,qrms,qtot) 0.412D-03 0.533D-03 0.609D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42157 DISTAN 0.0001424 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003358 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 0.9856 Expected 0.0121 Next 0.0124 All 0.9694 :INFO : Bounds 0.755D-01 0.200D+00 0.806D+01 0.755D-01 :DIRM : MEMORY 8/8 RESCALE 4.754 RED 0.986 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.755D-01 0.124D-01 :DIRP : |BROYD|= 0.835D-05 |PRATT|= 0.218D-03 ANGLE= 76.2 DEGREES :DIRB : |BROYD|= 0.192D-04 |PRATT|= 0.127D-02 ANGLE= 71.3 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280281 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344251 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231960 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783648 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.735 0.000 0.000 16.735 partial forces :FOR003: 3.ATOM 89.242 0.000 0.000 -89.242 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.735 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.242 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.735000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.242000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE293:293. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.26648 *10**21 V / m**2 V20 TOT/SRF= 0.23078 0.02245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13324 0.00000 0.00000 -0.13324 0.00000 0.00000 0.00000 -0.13324 0.00000 0.00000 -0.13324 0.00000 0.00000 0.00000 0.26648 0.00000 0.00000 0.26648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15740 *10**21 V / m**2 V20 TOT/SRF= -1.86837 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07870 0.00000 0.00000 1.07870 0.00000 0.00000 0.00000 1.07870 0.00000 0.00000 1.07870 0.00000 0.00000 0.00000 -2.15740 0.00000 0.00000 -2.15740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12105 *10**21 V / m**2 V20 TOT/SRF= -0.97086 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56053 0.00000 0.00000 0.56053 0.00000 0.00000 0.00000 0.56053 0.00000 0.00000 0.56053 0.00000 0.00000 0.00000 -1.12105 0.00000 0.00000 -1.12105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.818 0.000 0.000 101.818 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.122 0.000 0.000 -134.122 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124505E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232596E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232596E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882506E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882506E-02 :DEN : DENSITY INTEGRALS = -6085.448223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45898 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02779 0.52148 -0.54926 v5,v5c,v5x -1.21375 -0.45898 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991953 -5.0991605 -3.4998203 -3.4998203 -3.4937229 :EIG00006: -3.4937229 -3.4921797 -3.4908439 -2.6569583 -2.6569583 :EIG00011: -2.6567392 -2.6567392 -2.6544452 -2.6541519 -1.2934334 :EIG00016: -1.2932491 -1.2927564 -1.2924846 -1.2922382 -1.2922382 :EIG00021: -1.2918933 -1.2918933 -1.2913222 -1.2912659 -0.3411468 :EIG00026: -0.1913051 0.0510790 0.1606065 0.2197499 0.2197499 :EIG00031: 0.2366900 0.3187856 0.3268979 0.3268979 0.3348806 :EIG00036: 0.3938437 0.4073097 0.4073097 0.4359347 0.5386626 :EIG00041: 0.6562747 0.6798156 0.6798156 0.7232398 0.7357584 :EIG00046: 0.8017590 0.8206327 0.8206327 0.9997829 1.0036126 :EIG00051: 1.0964270 1.1740962 1.1740962 1.2265434 1.2309127 :EIG00056: 1.3162686 1.3192351 1.3192351 1.5213230 1.5213230 :EIG00061: 1.5232774 1.5232774 1.5713128 1.6142964 1.6514956 :EIG00066: 1.6514956 1.6727075 1.7212540 1.7273515 1.8539311 :EIG00071: 1.9641115 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181984 0.244117 2.00000000 :BAN00031: 31 0.222353 0.268956 2.00000000 :BAN00032: 32 0.235878 0.334338 2.00000000 :BAN00033: 33 0.265574 0.334338 2.00000000 :BAN00034: 34 0.273630 0.348310 2.00000000 :BAN00035: 35 0.288010 0.376543 2.00000000 :BAN00036: 36 0.299013 0.393848 1.93043246 :BAN00037: 37 0.338875 0.422997 1.89579948 :BAN00038: 38 0.339325 0.429743 1.86926333 :BAN00039: 39 0.369590 0.524366 0.19852109 :BAN00040: 40 0.370154 0.554704 0.10598719 :BAN00041: 41 0.440017 0.662240 0.00000000 :BAN00042: 42 0.440055 0.679844 0.00000000 :BAN00043: 43 0.601585 0.820720 0.00000000 :BAN00044: 44 0.605771 0.839692 0.00000000 :BAN00045: 45 0.631667 0.911825 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88787 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233571 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2494 0.0254 2.1570 4.3518 0.0000 1.3180 1.2543 1.2126 2.4645 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0948 -3.4389 0.0152 -0.5007 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1789 0.4139 0.2129 6.2342 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.039322 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9773 0.0093 0.3882 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6375 -0.2160 0.0751 -0.2025 9.9194 -1.2920 0.0002 -2.0371 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3649 0.1378 1.0584 0.2170 0.0580 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.187406 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878725 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3769 0.1073 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7899 6.0412 -2.6363 0.0087 -0.2616 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2424 0.1891 0.3357 0.2220 0.0987 0.2565 0.0131 0.2596 :VZZ003: EFG INSIDE SPHERE 3 = -1.119223 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303104134 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3068312245 = 26.1804550816 sum_i Sigma_oo(i)*n(i)/2= 81.9605190247 *n/2= 81.972511776 :EORB -0.685842451166 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396920919 Ry :2S 001: 2S -59.323407890 Ry :2PP001: 2P* -51.025421506 Ry :2P 001: 2P -50.108015055 Ry :3S 001: 3S -5.989173277 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.080 0.000 0.000 -85.080 :1S 002: 1S -804.518777343 Ry :2S 002: 2S -99.917598816 Ry :2PP002: 2P* -88.775906974 Ry :2P 002: 2P -86.433374840 Ry :3S 002: 3S -11.515491509 Ry :3PP002: 3P* -7.843023562 Ry :3P 002: 3P -7.528775586 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.878 0.000 0.000 44.878 :1S 003: 1S -91.802665101 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059937 0.000000 14883.185653 14889.245590 :RTO002: 2 27.392760 0.000000 31233.449946 31260.842706 :RTO003: 3 71.057282 0.000000 1081.934026 1152.991308 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5260031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329411 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234668 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280281 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344251 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231960 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783648 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002528 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003368 :DIS : CHARGE DISTANCE ( 0.0012339 for atom 1 spin 1) 0.0006078 :BIG check (qbig,qrms,qtot) 0.411D-03 0.532D-03 0.608D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42158 DISTAN 0.0001422 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003353 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 0.9986 Expected 0.0124 Next 0.0123 All 0.9985 :INFO : Bounds 0.756D-01 0.200D+00 0.813D+01 0.756D-01 :DIRM : MEMORY 8/8 RESCALE 4.763 RED 0.999 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.756D-01 0.123D-01 :DIRP : |BROYD|= 0.862D-05 |PRATT|= 0.218D-03 ANGLE= 110.4 DEGREES :DIRB : |BROYD|= 0.224D-04 |PRATT|= 0.127D-02 ANGLE= 85.6 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231959 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783656 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.738 0.000 0.000 16.738 partial forces :FOR003: 3.ATOM 89.244 0.000 0.000 -89.244 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.738 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.244 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.738000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.244000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE294:294. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.26668 *10**21 V / m**2 V20 TOT/SRF= 0.23095 0.02245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13334 0.00000 0.00000 -0.13334 0.00000 0.00000 0.00000 -0.13334 0.00000 0.00000 -0.13334 0.00000 0.00000 0.00000 0.26668 0.00000 0.00000 0.26668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15733 *10**21 V / m**2 V20 TOT/SRF= -1.86830 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07866 0.00000 0.00000 1.07866 0.00000 0.00000 0.00000 1.07866 0.00000 0.00000 1.07866 0.00000 0.00000 0.00000 -2.15733 0.00000 0.00000 -2.15733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12106 *10**21 V / m**2 V20 TOT/SRF= -0.97086 -0.02393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56053 0.00000 0.00000 0.56053 0.00000 0.00000 0.00000 0.56053 0.00000 0.00000 0.56053 0.00000 0.00000 0.00000 -1.12106 0.00000 0.00000 -1.12106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.854 0.000 0.000 101.854 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.127 0.000 0.000 -134.127 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124514E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232583E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232583E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882500E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882500E-02 :DEN : DENSITY INTEGRALS = -6085.448263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45898 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02779 0.52148 -0.54926 v5,v5c,v5x -1.21375 -0.45898 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991952 -5.0991605 -3.4998203 -3.4998203 -3.4937228 :EIG00006: -3.4937228 -3.4921798 -3.4908440 -2.6569583 -2.6569583 :EIG00011: -2.6567392 -2.6567392 -2.6544453 -2.6541520 -1.2934331 :EIG00016: -1.2932488 -1.2927562 -1.2924843 -1.2922380 -1.2922380 :EIG00021: -1.2918930 -1.2918930 -1.2913220 -1.2912656 -0.3411467 :EIG00026: -0.1913050 0.0510789 0.1606066 0.2197499 0.2197499 :EIG00031: 0.2366900 0.3187855 0.3268980 0.3268980 0.3348806 :EIG00036: 0.3938438 0.4073098 0.4073098 0.4359348 0.5386625 :EIG00041: 0.6562748 0.6798156 0.6798156 0.7232398 0.7357586 :EIG00046: 0.8017592 0.8206327 0.8206327 0.9997830 1.0036127 :EIG00051: 1.0964270 1.1740964 1.1740964 1.2265435 1.2309126 :EIG00056: 1.3162688 1.3192352 1.3192352 1.5213232 1.5213232 :EIG00061: 1.5232774 1.5232774 1.5713128 1.6142967 1.6514957 :EIG00066: 1.6514957 1.6727076 1.7212541 1.7273518 1.8539311 :EIG00071: 1.9641116 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181984 0.244117 2.00000000 :BAN00031: 31 0.222353 0.268956 2.00000000 :BAN00032: 32 0.235878 0.334338 2.00000000 :BAN00033: 33 0.265574 0.334338 2.00000000 :BAN00034: 34 0.273631 0.348310 2.00000000 :BAN00035: 35 0.288010 0.376543 2.00000000 :BAN00036: 36 0.299013 0.393848 1.93043233 :BAN00037: 37 0.338875 0.422997 1.89579918 :BAN00038: 38 0.339325 0.429743 1.86926284 :BAN00039: 39 0.369590 0.524366 0.19852120 :BAN00040: 40 0.370154 0.554704 0.10598716 :BAN00041: 41 0.440017 0.662241 0.00000000 :BAN00042: 42 0.440055 0.679845 0.00000000 :BAN00043: 43 0.601585 0.820720 0.00000000 :BAN00044: 44 0.605771 0.839692 0.00000000 :BAN00045: 45 0.631667 0.911825 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88787 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233572 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2494 0.0254 2.1570 4.3518 0.0000 1.3180 1.2543 1.2126 2.4645 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0948 -3.4389 0.0152 -0.5007 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1789 0.4139 0.2129 6.2342 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.039268 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9773 0.0093 0.3882 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6375 -0.2160 0.0751 -0.2025 9.9194 -1.2920 0.0002 -2.0371 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3649 0.1378 1.0584 0.2170 0.0580 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.187424 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878725 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3769 0.1073 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7899 6.0412 -2.6363 0.0087 -0.2616 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2424 0.1891 0.3357 0.2220 0.0987 0.2565 0.0131 0.2596 :VZZ003: EFG INSIDE SPHERE 3 = -1.119222 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303097895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3068312245 = 26.1804550816 sum_i Sigma_oo(i)*n(i)/2= 81.9605190247 *n/2= 81.972511776 :EORB -0.685842451166 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396919326 Ry :2S 001: 2S -59.323407002 Ry :2PP001: 2P* -51.025420518 Ry :2P 001: 2P -50.108014076 Ry :3S 001: 3S -5.989173256 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.103 0.000 0.000 -85.103 :1S 002: 1S -804.518776757 Ry :2S 002: 2S -99.917598285 Ry :2PP002: 2P* -88.775906431 Ry :2P 002: 2P -86.433374299 Ry :3S 002: 3S -11.515491239 Ry :3PP002: 3P* -7.843023295 Ry :3P 002: 3P -7.528775324 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.879 0.000 0.000 44.879 :1S 003: 1S -91.802665942 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059938 0.000000 14883.185618 14889.245556 :RTO002: 2 27.392759 0.000000 31233.449919 31260.842678 :RTO003: 3 71.057284 0.000000 1081.934029 1152.991313 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5260024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234665 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787250 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231959 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783656 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012327 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002526 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003358 :DIS : CHARGE DISTANCE ( 0.0012327 for atom 1 spin 1) 0.0006070 :BIG check (qbig,qrms,qtot) 0.411D-03 0.532D-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 5.42158 DISTAN 0.0001424 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003352 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 1.0006 Expected 0.0123 Next 0.0121 All 0.9997 :INFO : Bounds 0.756D-01 0.200D+00 0.830D+01 0.756D-01 :DIRM : MEMORY 8/8 RESCALE 4.774 RED 1.001 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.756D-01 0.121D-01 :DIRP : |BROYD|= 0.712D-05 |PRATT|= 0.219D-03 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.164D-04 |PRATT|= 0.127D-02 ANGLE= 58.3 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280318 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231953 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.751 0.000 0.000 16.751 partial forces :FOR003: 3.ATOM 89.248 0.000 0.000 -89.248 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.751 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.248 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.751000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.248000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE295:295. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.26652 *10**21 V / m**2 V20 TOT/SRF= 0.23081 0.02245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13326 0.00000 0.00000 -0.13326 0.00000 0.00000 0.00000 -0.13326 0.00000 0.00000 -0.13326 0.00000 0.00000 0.00000 0.26652 0.00000 0.00000 0.26652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15743 *10**21 V / m**2 V20 TOT/SRF= -1.86839 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07871 0.00000 0.00000 1.07871 0.00000 0.00000 0.00000 1.07871 0.00000 0.00000 1.07871 0.00000 0.00000 0.00000 -2.15743 0.00000 0.00000 -2.15743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12107 *10**21 V / m**2 V20 TOT/SRF= -0.97087 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56053 0.00000 0.00000 0.56053 0.00000 0.00000 0.00000 0.56053 0.00000 0.00000 0.56053 0.00000 0.00000 0.00000 -1.12107 0.00000 0.00000 -1.12107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.834 0.000 0.000 101.834 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.123 0.000 0.000 -134.123 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124523E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124523E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232562E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232562E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882512E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882512E-02 :DEN : DENSITY INTEGRALS = -6085.448238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45898 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02779 0.52148 -0.54926 v5,v5c,v5x -1.21375 -0.45898 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991950 -5.0991602 -3.4998209 -3.4998209 -3.4937235 :EIG00006: -3.4937235 -3.4921795 -3.4908437 -2.6569581 -2.6569581 :EIG00011: -2.6567390 -2.6567390 -2.6544450 -2.6541517 -1.2934334 :EIG00016: -1.2932490 -1.2927564 -1.2924845 -1.2922382 -1.2922382 :EIG00021: -1.2918932 -1.2918932 -1.2913222 -1.2912658 -0.3411467 :EIG00026: -0.1913050 0.0510790 0.1606061 0.2197498 0.2197498 :EIG00031: 0.2366893 0.3187857 0.3268979 0.3268979 0.3348807 :EIG00036: 0.3938430 0.4073098 0.4073098 0.4359340 0.5386628 :EIG00041: 0.6562749 0.6798157 0.6798157 0.7232401 0.7357583 :EIG00046: 0.8017594 0.8206328 0.8206328 0.9997831 1.0036128 :EIG00051: 1.0964271 1.1740964 1.1740964 1.2265438 1.2309129 :EIG00056: 1.3162689 1.3192353 1.3192353 1.5213233 1.5213233 :EIG00061: 1.5232776 1.5232776 1.5713130 1.6142965 1.6514958 :EIG00066: 1.6514958 1.6727079 1.7212540 1.7273518 1.8539314 :EIG00071: 1.9641117 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181983 0.244117 2.00000000 :BAN00031: 31 0.222353 0.268956 2.00000000 :BAN00032: 32 0.235878 0.334338 2.00000000 :BAN00033: 33 0.265574 0.334338 2.00000000 :BAN00034: 34 0.273630 0.348310 2.00000000 :BAN00035: 35 0.288010 0.376543 2.00000000 :BAN00036: 36 0.299013 0.393847 1.93043182 :BAN00037: 37 0.338875 0.422997 1.89580006 :BAN00038: 38 0.339324 0.429743 1.86926460 :BAN00039: 39 0.369590 0.524367 0.19851748 :BAN00040: 40 0.370154 0.554704 0.10598604 :BAN00041: 41 0.440017 0.662241 0.00000000 :BAN00042: 42 0.440055 0.679845 0.00000000 :BAN00043: 43 0.601585 0.820721 0.00000000 :BAN00044: 44 0.605771 0.839692 0.00000000 :BAN00045: 45 0.631667 0.911825 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88787 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2494 0.0254 2.1570 4.3518 0.0000 1.3180 1.2543 1.2126 2.4645 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0948 -3.4389 0.0152 -0.5007 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1789 0.4139 0.2129 6.2342 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.039569 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9773 0.0093 0.3882 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6375 -0.2160 0.0751 -0.2025 9.9194 -1.2920 0.0002 -2.0371 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3649 0.1378 1.0584 0.2170 0.0580 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.187426 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878724 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3769 0.1073 0.0146 2.1462 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7899 6.0412 -2.6363 0.0087 -0.2616 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2424 0.1891 0.3357 0.2220 0.0987 0.2565 0.0131 0.2596 :VZZ003: EFG INSIDE SPHERE 3 = -1.119221 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303106528 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3068312245 = 26.1804550816 sum_i Sigma_oo(i)*n(i)/2= 81.9605190247 *n/2= 81.972511776 :EORB -0.685842451166 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396919410 Ry :2S 001: 2S -59.323407182 Ry :2PP001: 2P* -51.025420682 Ry :2P 001: 2P -50.108014242 Ry :3S 001: 3S -5.989173586 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.091 0.000 0.000 -85.091 :1S 002: 1S -804.518777381 Ry :2S 002: 2S -99.917598720 Ry :2PP002: 2P* -88.775906892 Ry :2P 002: 2P -86.433374756 Ry :3S 002: 3S -11.515491483 Ry :3PP002: 3P* -7.843023536 Ry :3P 002: 3P -7.528775562 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.878 0.000 0.000 44.878 :1S 003: 1S -91.802665859 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059940 0.000000 14883.185615 14889.245555 :RTO002: 2 27.392760 0.000000 31233.449919 31260.842679 :RTO003: 3 71.057273 0.000000 1081.934028 1152.991301 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5259987 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234660 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787240 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280318 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231953 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012301 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002525 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003350 :DIS : CHARGE DISTANCE ( 0.0012301 for atom 1 spin 1) 0.0006059 :BIG check (qbig,qrms,qtot) 0.410D-03 0.531D-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 5.42158 DISTAN 0.0001420 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003345 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 0.9973 Expected 0.0121 Next 0.0095 All 0.9978 :INFO : Bounds 0.758D-01 0.200D+00 0.106D+02 0.758D-01 :DIRM : MEMORY 8/8 RESCALE 4.785 RED 0.997 PRED 0.012 NEXT 0.009 :INFO : DMIXM and Projections 0.758D-01 0.947D-02 :DIRP : |BROYD|= 0.622D-04 |PRATT|= 0.220D-03 ANGLE= 53.2 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.127D-02 ANGLE= 61.5 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344188 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231893 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432042 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.743 0.000 0.000 16.743 partial forces :FOR003: 3.ATOM 89.245 0.000 0.000 -89.245 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.743 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.245 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.743000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.245000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE296:296. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.26521 *10**21 V / m**2 V20 TOT/SRF= 0.22968 0.02245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13261 0.00000 0.00000 -0.13261 0.00000 0.00000 0.00000 -0.13261 0.00000 0.00000 -0.13261 0.00000 0.00000 0.00000 0.26521 0.00000 0.00000 0.26521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15840 *10**21 V / m**2 V20 TOT/SRF= -1.86923 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07920 0.00000 0.00000 1.07920 0.00000 0.00000 0.00000 1.07920 0.00000 0.00000 1.07920 0.00000 0.00000 0.00000 -2.15840 0.00000 0.00000 -2.15840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12118 *10**21 V / m**2 V20 TOT/SRF= -0.97097 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56059 0.00000 0.00000 0.56059 0.00000 0.00000 0.00000 0.56059 0.00000 0.00000 0.56059 0.00000 0.00000 0.00000 -1.12118 0.00000 0.00000 -1.12118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.698 0.000 0.000 101.698 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.077 0.000 0.000 -134.077 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124612E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124612E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232324E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232324E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882618E-02 :DEN : DENSITY INTEGRALS = -6085.447969 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45899 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52148 -0.54926 v5,v5c,v5x -1.21376 -0.45899 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991930 -5.0991583 -3.4998269 -3.4998269 -3.4937295 :EIG00006: -3.4937295 -3.4921772 -3.4908414 -2.6569565 -2.6569565 :EIG00011: -2.6567374 -2.6567374 -2.6544431 -2.6541498 -1.2934368 :EIG00016: -1.2932525 -1.2927598 -1.2924879 -1.2922412 -1.2922412 :EIG00021: -1.2918963 -1.2918963 -1.2913251 -1.2912687 -0.3411479 :EIG00026: -0.1913061 0.0510795 0.1606015 0.2197482 0.2197482 :EIG00031: 0.2366831 0.3187865 0.3268963 0.3268963 0.3348810 :EIG00036: 0.3938362 0.4073087 0.4073087 0.4359273 0.5386650 :EIG00041: 0.6562747 0.6798153 0.6798153 0.7232416 0.7357552 :EIG00046: 0.8017602 0.8206337 0.8206337 0.9997837 1.0036140 :EIG00051: 1.0964282 1.1740960 1.1740960 1.2265452 1.2309146 :EIG00056: 1.3162689 1.3192352 1.3192352 1.5213236 1.5213236 :EIG00061: 1.5232789 1.5232789 1.5713138 1.6142954 1.6514967 :EIG00066: 1.6514967 1.6727094 1.7212530 1.7273516 1.8539333 :EIG00071: 1.9641124 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181981 0.244115 2.00000000 :BAN00031: 31 0.222352 0.268954 2.00000000 :BAN00032: 32 0.235877 0.334336 2.00000000 :BAN00033: 33 0.265572 0.334336 2.00000000 :BAN00034: 34 0.273628 0.348309 2.00000000 :BAN00035: 35 0.288008 0.376543 2.00000000 :BAN00036: 36 0.299014 0.393840 1.93043095 :BAN00037: 37 0.338871 0.422996 1.89581229 :BAN00038: 38 0.339320 0.429741 1.86928525 :BAN00039: 39 0.369588 0.524366 0.19849250 :BAN00040: 40 0.370152 0.554704 0.10597900 :BAN00041: 41 0.440015 0.662240 0.00000000 :BAN00042: 42 0.440054 0.679844 0.00000000 :BAN00043: 43 0.601585 0.820722 0.00000000 :BAN00044: 44 0.605772 0.839692 0.00000000 :BAN00045: 45 0.631667 0.911825 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88787 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233601 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2494 0.0254 2.1570 4.3518 0.0000 1.3180 1.2543 1.2126 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0948 -3.4389 0.0152 -0.5007 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1789 0.4139 0.2129 6.2342 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.042078 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9773 0.0093 0.3882 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6375 -0.2160 0.0751 -0.2025 9.9194 -1.2920 0.0002 -2.0370 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3650 0.1378 1.0584 0.2170 0.0580 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.187399 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878715 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7899 6.0412 -2.6363 0.0087 -0.2616 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2424 0.1891 0.3357 0.2220 0.0987 0.2565 0.0131 0.2596 :VZZ003: EFG INSIDE SPHERE 3 = -1.119213 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303233631 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3068312245 = 26.1804550816 sum_i Sigma_oo(i)*n(i)/2= 81.9605190247 *n/2= 81.972511776 :EORB -0.685842451166 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396917783 Ry :2S 001: 2S -59.323407305 Ry :2PP001: 2P* -51.025420533 Ry :2P 001: 2P -50.108014118 Ry :3S 001: 3S -5.989176763 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.009 0.000 0.000 -85.009 :1S 002: 1S -804.518782022 Ry :2S 002: 2S -99.917602664 Ry :2PP002: 2P* -88.775910932 Ry :2P 002: 2P -86.433378784 Ry :3S 002: 3S -11.515494840 Ry :3PP002: 3P* -7.843026877 Ry :3P 002: 3P -7.528778891 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.869 0.000 0.000 44.869 :1S 003: 1S -91.802667590 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059954 0.000000 14883.185483 14889.245437 :RTO002: 2 27.392794 0.000000 31233.449872 31260.842665 :RTO003: 3 71.057197 0.000000 1081.934027 1152.991224 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5259672 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234645 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280482 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344188 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231893 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012091 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002550 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003243 :DIS : CHARGE DISTANCE ( 0.0012091 for atom 1 spin 1) 0.0005961 :BIG check (qbig,qrms,qtot) 0.403D-03 0.522D-03 0.596D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42156 DISTAN 0.0001388 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003285 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 0.9800 Expected 0.0095 Next 0.0093 All 0.9821 :INFO : Bounds 0.772D-01 0.200D+00 0.108D+02 0.772D-01 :DIRM : MEMORY 8/8 RESCALE 4.773 RED 0.980 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.772D-01 0.928D-02 :DIRP : |BROYD|= 0.141D-04 |PRATT|= 0.218D-03 ANGLE= 63.4 DEGREES :DIRB : |BROYD|= 0.331D-04 |PRATT|= 0.127D-02 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344182 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231889 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432049 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.689 0.000 0.000 16.689 partial forces :FOR003: 3.ATOM 89.208 0.000 0.000 -89.208 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.689 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.208 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.689000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.208000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE297:297. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.26486 *10**21 V / m**2 V20 TOT/SRF= 0.22937 0.02245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13243 0.00000 0.00000 -0.13243 0.00000 0.00000 0.00000 -0.13243 0.00000 0.00000 -0.13243 0.00000 0.00000 0.00000 0.26486 0.00000 0.00000 0.26486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15859 *10**21 V / m**2 V20 TOT/SRF= -1.86939 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07929 0.00000 0.00000 1.07929 0.00000 0.00000 0.00000 1.07929 0.00000 0.00000 1.07929 0.00000 0.00000 0.00000 -2.15859 0.00000 0.00000 -2.15859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12119 *10**21 V / m**2 V20 TOT/SRF= -0.97098 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56060 0.00000 0.00000 0.56060 0.00000 0.00000 0.00000 0.56060 0.00000 0.00000 0.56060 0.00000 0.00000 0.00000 -1.12119 0.00000 0.00000 -1.12119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.676 0.000 0.000 101.676 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.068 0.000 0.000 -134.068 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232281E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232281E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882634E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882634E-02 :DEN : DENSITY INTEGRALS = -6085.447927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45899 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52148 -0.54926 v5,v5c,v5x -1.21376 -0.45899 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991930 -5.0991582 -3.4998282 -3.4998282 -3.4937308 :EIG00006: -3.4937308 -3.4921769 -3.4908411 -2.6569564 -2.6569564 :EIG00011: -2.6567373 -2.6567373 -2.6544430 -2.6541497 -1.2934371 :EIG00016: -1.2932528 -1.2927601 -1.2924882 -1.2922414 -1.2922414 :EIG00021: -1.2918965 -1.2918965 -1.2913253 -1.2912689 -0.3411482 :EIG00026: -0.1913064 0.0510795 0.1606005 0.2197478 0.2197478 :EIG00031: 0.2366818 0.3187865 0.3268959 0.3268959 0.3348809 :EIG00036: 0.3938348 0.4073084 0.4073084 0.4359258 0.5386653 :EIG00041: 0.6562746 0.6798151 0.6798151 0.7232418 0.7357546 :EIG00046: 0.8017601 0.8206338 0.8206338 0.9997836 1.0036141 :EIG00051: 1.0964282 1.1740957 1.1740957 1.2265452 1.2309148 :EIG00056: 1.3162687 1.3192351 1.3192351 1.5213235 1.5213235 :EIG00061: 1.5232790 1.5232790 1.5713139 1.6142951 1.6514967 :EIG00066: 1.6514967 1.6727095 1.7212526 1.7273514 1.8539335 :EIG00071: 1.9641123 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181980 0.244115 2.00000000 :BAN00031: 31 0.222352 0.268954 2.00000000 :BAN00032: 32 0.235877 0.334336 2.00000000 :BAN00033: 33 0.265572 0.334336 2.00000000 :BAN00034: 34 0.273628 0.348308 2.00000000 :BAN00035: 35 0.288007 0.376543 2.00000000 :BAN00036: 36 0.299014 0.393839 1.93043075 :BAN00037: 37 0.338871 0.422996 1.89581465 :BAN00038: 38 0.339319 0.429741 1.86928924 :BAN00039: 39 0.369588 0.524366 0.19848774 :BAN00040: 40 0.370152 0.554704 0.10597762 :BAN00041: 41 0.440015 0.662240 0.00000000 :BAN00042: 42 0.440053 0.679844 0.00000000 :BAN00043: 43 0.601585 0.820722 0.00000000 :BAN00044: 44 0.605772 0.839692 0.00000000 :BAN00045: 45 0.631667 0.911825 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88787 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233607 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2494 0.0254 2.1570 4.3518 0.0000 1.3180 1.2543 1.2126 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0948 -3.4389 0.0152 -0.5007 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1789 0.4139 0.2129 6.2342 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.042578 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124666 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9773 0.0093 0.3882 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6375 -0.2160 0.0751 -0.2025 9.9194 -1.2920 0.0002 -2.0370 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3650 0.1378 1.0584 0.2170 0.0580 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.187389 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878714 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7899 6.0412 -2.6363 0.0087 -0.2616 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2424 0.1891 0.3357 0.2220 0.0987 0.2565 0.0131 0.2596 :VZZ003: EFG INSIDE SPHERE 3 = -1.119211 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303260545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3068312245 = 26.1804550816 sum_i Sigma_oo(i)*n(i)/2= 81.9605190247 *n/2= 81.972511776 :EORB -0.685842451166 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396917900 Ry :2S 001: 2S -59.323407647 Ry :2PP001: 2P* -51.025420840 Ry :2P 001: 2P -50.108014428 Ry :3S 001: 3S -5.989177545 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.995 0.000 0.000 -84.995 :1S 002: 1S -804.518781985 Ry :2S 002: 2S -99.917602736 Ry :2PP002: 2P* -88.775910987 Ry :2P 002: 2P -86.433378841 Ry :3S 002: 3S -11.515495073 Ry :3PP002: 3P* -7.843027111 Ry :3P 002: 3P -7.528779128 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.866 0.000 0.000 44.866 :1S 003: 1S -91.802668259 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059956 0.000000 14883.185459 14889.245416 :RTO002: 2 27.392795 0.000000 31233.449859 31260.842654 :RTO003: 3 71.057195 0.000000 1081.934029 1152.991224 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5259614 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234638 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787135 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344182 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231889 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012047 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002547 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003224 :DIS : CHARGE DISTANCE ( 0.0012047 for atom 1 spin 1) 0.0005939 :BIG check (qbig,qrms,qtot) 0.402D-03 0.520D-03 0.594D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42156 DISTAN 0.0001383 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003273 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 0.9961 Expected 0.0093 Next 0.0109 All 0.9961 :INFO : Bounds 0.775D-01 0.200D+00 0.916D+01 0.775D-01 :DIRM : MEMORY 8/8 RESCALE 4.758 RED 0.996 PRED 0.009 NEXT 0.011 :INFO : DMIXM and Projections 0.775D-01 0.109D-01 :DIRP : |BROYD|= 0.454D-04 |PRATT|= 0.217D-03 ANGLE= 111.1 DEGREES :DIRB : |BROYD|= 0.710D-04 |PRATT|= 0.127D-02 ANGLE= 90.3 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280335 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344205 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231929 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432050 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.681 0.000 0.000 16.681 partial forces :FOR003: 3.ATOM 89.202 0.000 0.000 -89.202 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.681 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.202 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.681000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.202000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE298:298. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.26453 *10**21 V / m**2 V20 TOT/SRF= 0.22909 0.02245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13227 0.00000 0.00000 -0.13227 0.00000 0.00000 0.00000 -0.13227 0.00000 0.00000 -0.13227 0.00000 0.00000 0.00000 0.26453 0.00000 0.00000 0.26453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15832 *10**21 V / m**2 V20 TOT/SRF= -1.86916 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07916 0.00000 0.00000 1.07916 0.00000 0.00000 0.00000 1.07916 0.00000 0.00000 1.07916 0.00000 0.00000 0.00000 -2.15832 0.00000 0.00000 -2.15832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12115 *10**21 V / m**2 V20 TOT/SRF= -0.97094 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56057 0.00000 0.00000 0.56057 0.00000 0.00000 0.00000 0.56057 0.00000 0.00000 0.56057 0.00000 0.00000 0.00000 -1.12115 0.00000 0.00000 -1.12115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.722 0.000 0.000 101.722 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.072 0.000 0.000 -134.072 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124562E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124562E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232335E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232335E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882585E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882585E-02 :DEN : DENSITY INTEGRALS = -6085.447972 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45899 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52148 -0.54926 v5,v5c,v5x -1.21375 -0.45899 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991941 -5.0991594 -3.4998275 -3.4998275 -3.4937301 :EIG00006: -3.4937301 -3.4921768 -3.4908410 -2.6569575 -2.6569575 :EIG00011: -2.6567384 -2.6567384 -2.6544442 -2.6541509 -1.2934365 :EIG00016: -1.2932521 -1.2927594 -1.2924875 -1.2922408 -1.2922408 :EIG00021: -1.2918959 -1.2918959 -1.2913247 -1.2912683 -0.3411488 :EIG00026: -0.1913071 0.0510789 0.1606010 0.2197477 0.2197477 :EIG00031: 0.2366826 0.3187861 0.3268958 0.3268958 0.3348805 :EIG00036: 0.3938356 0.4073080 0.4073080 0.4359266 0.5386639 :EIG00041: 0.6562738 0.6798144 0.6798144 0.7232406 0.7357546 :EIG00046: 0.8017586 0.8206329 0.8206329 0.9997828 1.0036131 :EIG00051: 1.0964272 1.1740949 1.1740949 1.2265438 1.2309137 :EIG00056: 1.3162676 1.3192342 1.3192342 1.5213225 1.5213225 :EIG00061: 1.5232780 1.5232780 1.5713129 1.6142948 1.6514957 :EIG00066: 1.6514957 1.6727081 1.7212521 1.7273506 1.8539325 :EIG00071: 1.9641111 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181980 0.244115 2.00000000 :BAN00031: 31 0.222351 0.268954 2.00000000 :BAN00032: 32 0.235876 0.334336 2.00000000 :BAN00033: 33 0.265572 0.334336 2.00000000 :BAN00034: 34 0.273628 0.348308 2.00000000 :BAN00035: 35 0.288007 0.376542 2.00000000 :BAN00036: 36 0.299013 0.393840 1.93043097 :BAN00037: 37 0.338871 0.422995 1.89581220 :BAN00038: 38 0.339320 0.429741 1.86928552 :BAN00039: 39 0.369588 0.524366 0.19849202 :BAN00040: 40 0.370152 0.554704 0.10597929 :BAN00041: 41 0.440015 0.662240 0.00000000 :BAN00042: 42 0.440053 0.679843 0.00000000 :BAN00043: 43 0.601584 0.820721 0.00000000 :BAN00044: 44 0.605771 0.839691 0.00000000 :BAN00045: 45 0.631666 0.911824 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88787 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48229 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233595 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2494 0.0254 2.1570 4.3518 0.0000 1.3180 1.2543 1.2126 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0948 -3.4389 0.0152 -0.5007 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1789 0.4139 0.2129 6.2342 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.042385 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1335 9.9773 0.0093 0.3882 0.7453 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6375 -0.2160 0.0751 -0.2025 9.9194 -1.2920 0.0002 -2.0370 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3650 0.1378 1.0584 0.2170 0.0580 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.187361 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878716 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7899 6.0412 -2.6363 0.0087 -0.2616 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2424 0.1891 0.3357 0.2220 0.0987 0.2565 0.0131 0.2596 :VZZ003: EFG INSIDE SPHERE 3 = -1.119214 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999996 :SUM : SUM OF EIGENVALUES = -114.303265154 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3068312245 = 26.1804550816 sum_i Sigma_oo(i)*n(i)/2= 81.9605190247 *n/2= 81.972511776 :EORB -0.685842451166 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396919032 Ry :2S 001: 2S -59.323407747 Ry :2PP001: 2P* -51.025421081 Ry :2P 001: 2P -50.108014657 Ry :3S 001: 3S -5.989177034 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.018 0.000 0.000 -85.018 :1S 002: 1S -804.518778629 Ry :2S 002: 2S -99.917600816 Ry :2PP002: 2P* -88.775908873 Ry :2P 002: 2P -86.433376752 Ry :3S 002: 3S -11.515494244 Ry :3PP002: 3P* -7.843026294 Ry :3P 002: 3P -7.528778327 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.867 0.000 0.000 44.867 :1S 003: 1S -91.802668831 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059953 0.000000 14883.185453 14889.245406 :RTO002: 2 27.392784 0.000000 31233.449871 31260.842655 :RTO003: 3 71.057241 0.000000 1081.934040 1152.991281 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5259734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234652 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8787164 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280335 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344205 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231929 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012149 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002533 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003239 :DIS : CHARGE DISTANCE ( 0.0012149 for atom 1 spin 1) 0.0005974 :BIG check (qbig,qrms,qtot) 0.405D-03 0.524D-03 0.597D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42153 DISTAN 0.0001395 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003289 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.524D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 1.0070 Expected 0.0109 Next 0.1481 All 1.0051 :INFO : Bounds 0.771D-01 0.200D+00 0.675D+00 0.771D-01 :DIRM : MEMORY 8/8 RESCALE 5.238 RED 1.007 PRED 0.011 NEXT 0.148 :INFO : DMIXM and Projections 0.771D-01 0.148D+00 :DIRP : |BROYD|= 0.175D-02 |PRATT|= 0.240D-03 ANGLE= 36.4 DEGREES :DIRB : |BROYD|= 0.598D-02 |PRATT|= 0.127D-02 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342349 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231453 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784120 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432048 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.704 0.000 0.000 16.704 partial forces :FOR003: 3.ATOM 89.205 0.000 0.000 -89.205 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.704 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.205 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.704000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.205000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE299:299. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42248E+00 :EFG001: EFG = 0.19949 *10**21 V / m**2 V20 TOT/SRF= 0.17276 0.02214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09974 0.00000 0.00000 -0.09974 0.00000 0.00000 0.00000 -0.09974 0.00000 0.00000 -0.09974 0.00000 0.00000 0.00000 0.19949 0.00000 0.00000 0.19949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.18319 *10**21 V / m**2 V20 TOT/SRF= -1.89070 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09160 0.00000 0.00000 1.09160 0.00000 0.00000 0.00000 1.09160 0.00000 0.00000 1.09160 0.00000 0.00000 0.00000 -2.18319 0.00000 0.00000 -2.18319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12395 *10**21 V / m**2 V20 TOT/SRF= -0.97337 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56197 0.00000 0.00000 0.56197 0.00000 0.00000 0.00000 0.56197 0.00000 0.00000 0.56197 0.00000 0.00000 0.00000 -1.12395 0.00000 0.00000 -1.12395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.548 0.000 0.000 98.548 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.034 0.000 0.000 -133.034 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126092E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126092E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225113E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225113E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885222E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885222E-02 :DEN : DENSITY INTEGRALS = -6085.441903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45935 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02763 0.52165 -0.54928 v5,v5c,v5x -1.21409 -0.45935 -0.75474 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69819 -0.69710 v5,v5c,v5x 0.00109 0.69819 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991465 -5.0991117 -3.5001125 -3.5001125 -3.4940146 :EIG00006: -3.4940146 -3.4921125 -3.4907764 -2.6569165 -2.6569165 :EIG00011: -2.6566974 -2.6566974 -2.6543986 -2.6541053 -1.2934385 :EIG00016: -1.2932541 -1.2927603 -1.2924884 -1.2922366 -1.2922366 :EIG00021: -1.2918917 -1.2918917 -1.2913177 -1.2912613 -0.3411680 :EIG00026: -0.1913098 0.0510784 0.1603979 0.2196811 0.2196811 :EIG00031: 0.2364025 0.3187975 0.3268344 0.3268344 0.3348796 :EIG00036: 0.3935195 0.4072650 0.4072650 0.4356143 0.5387325 :EIG00041: 0.6562807 0.6798137 0.6798137 0.7232889 0.7356330 :EIG00046: 0.8018093 0.8206429 0.8206429 0.9997961 1.0036200 :EIG00051: 1.0964457 1.1740810 1.1740810 1.2265901 1.2309661 :EIG00056: 1.3162867 1.3192414 1.3192414 1.5213249 1.5213249 :EIG00061: 1.5233078 1.5233078 1.5713386 1.6142566 1.6515137 :EIG00066: 1.6515137 1.6727611 1.7211921 1.7273524 1.8539725 :EIG00071: 1.9641222 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181864 0.244032 2.00000000 :BAN00031: 31 0.222312 0.268845 2.00000000 :BAN00032: 32 0.235815 0.334262 2.00000000 :BAN00033: 33 0.265496 0.334262 2.00000000 :BAN00034: 34 0.273530 0.348250 2.00000000 :BAN00035: 35 0.287890 0.376527 2.00000000 :BAN00036: 36 0.299016 0.393524 1.93041774 :BAN00037: 37 0.338716 0.422945 1.89633805 :BAN00038: 38 0.339122 0.429685 1.87015376 :BAN00039: 39 0.369503 0.524352 0.19742038 :BAN00040: 40 0.370067 0.554700 0.10567007 :BAN00041: 41 0.439936 0.662245 0.00000000 :BAN00042: 42 0.439976 0.679842 0.00000000 :BAN00043: 43 0.601577 0.820763 0.00000000 :BAN00044: 44 0.605787 0.839691 0.00000000 :BAN00045: 45 0.631628 0.911803 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5087 6.2507 0.0254 2.1570 4.3518 0.0000 1.3175 1.2560 1.2133 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1618 -0.2515 6.0949 -3.4391 0.0152 -0.5006 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2822 0.1789 0.4138 0.2129 6.2355 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.148972 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124371 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6374 -0.2160 0.0751 -0.2025 9.9194 -1.2920 0.0002 -2.0369 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3650 0.1377 1.0581 0.2169 0.0580 0.3050 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.188230 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878395 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1346 -4.7900 6.0412 -2.6362 0.0087 -0.2617 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2423 0.1890 0.3355 0.2219 0.0986 0.2564 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118846 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306849375 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3068312245 = 26.1804550816 sum_i Sigma_oo(i)*n(i)/2= 81.9605190247 *n/2= 81.972511776 :EORB -0.685842451166 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396986648 Ry :2S 001: 2S -59.323522290 Ry :2PP001: 2P* -51.025528847 Ry :2P 001: 2P -50.108123045 Ry :3S 001: 3S -5.989347469 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.064 0.000 0.000 -83.064 :1S 002: 1S -804.518780745 Ry :2S 002: 2S -99.917594450 Ry :2PP002: 2P* -88.775903457 Ry :2P 002: 2P -86.433371213 Ry :3S 002: 3S -11.515492049 Ry :3PP002: 3P* -7.843024208 Ry :3P 002: 3P -7.528776393 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.633 0.000 0.000 44.633 :1S 003: 1S -91.802715987 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060492 0.000000 14883.182675 14889.243167 :RTO002: 2 27.392082 0.000000 31233.447410 31260.839492 :RTO003: 3 71.055260 0.000000 1081.934193 1152.989453 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5245811 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342797 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231693 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342349 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231453 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784120 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000660 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000495 :DIS : CHARGE DISTANCE ( 0.0003169 for atom 1 spin 1) 0.0001441 :BIG check (qbig,qrms,qtot) 0.106D-03 0.134D-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 5.42135 DISTAN 0.0000511 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000714 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 0.3010 Expected 0.1481 Next 0.9184 All 0.2236 :INFO : Bounds 0.154D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 5.043 RED 0.301 PRED 0.148 NEXT 0.918 :INFO : DMIXM and Projections 0.109D+00 0.918D+00 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.120D-03 ANGLE= 79.3 DEGREES :DIRB : |BROYD|= 0.499D-03 |PRATT|= 0.401D-03 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284121 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231423 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784232 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432345 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.484 0.000 0.000 15.484 partial forces :FOR003: 3.ATOM 88.401 0.000 0.000 -88.401 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.484 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.401 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.484000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.401000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE300:300. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42249E+00 :EFG001: EFG = 0.19627 *10**21 V / m**2 V20 TOT/SRF= 0.16997 0.02214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09813 0.00000 0.00000 -0.09813 0.00000 0.00000 0.00000 -0.09813 0.00000 0.00000 -0.09813 0.00000 0.00000 0.00000 0.19627 0.00000 0.00000 0.19627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.18307 *10**21 V / m**2 V20 TOT/SRF= -1.89059 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09153 0.00000 0.00000 1.09153 0.00000 0.00000 0.00000 1.09153 0.00000 0.00000 1.09153 0.00000 0.00000 0.00000 -2.18307 0.00000 0.00000 -2.18307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12398 *10**21 V / m**2 V20 TOT/SRF= -0.97339 -0.02399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56199 0.00000 0.00000 0.56199 0.00000 0.00000 0.00000 0.56199 0.00000 0.00000 0.56199 0.00000 0.00000 0.00000 -1.12398 0.00000 0.00000 -1.12398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.968 0.000 0.000 98.968 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.087 0.000 0.000 -133.087 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126038E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126038E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224765E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224765E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885109E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885109E-02 :DEN : DENSITY INTEGRALS = -6085.440199 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45935 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02764 0.52165 -0.54929 v5,v5c,v5x -1.21409 -0.45935 -0.75474 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69819 -0.69710 v5,v5c,v5x 0.00109 0.69819 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991417 -5.0991070 -3.5001354 -3.5001354 -3.4940377 :EIG00006: -3.4940377 -3.4921223 -3.4907862 -2.6569117 -2.6569117 :EIG00011: -2.6566926 -2.6566926 -2.6543937 -2.6541004 -1.2934453 :EIG00016: -1.2932609 -1.2927671 -1.2924952 -1.2922435 -1.2922435 :EIG00021: -1.2918985 -1.2918985 -1.2913245 -1.2912681 -0.3411692 :EIG00026: -0.1913121 0.0510753 0.1603885 0.2196740 0.2196740 :EIG00031: 0.2363868 0.3187898 0.3268270 0.3268270 0.3348719 :EIG00036: 0.3934985 0.4072596 0.4072596 0.4355931 0.5387284 :EIG00041: 0.6562794 0.6798071 0.6798071 0.7232853 0.7356250 :EIG00046: 0.8018091 0.8206399 0.8206399 0.9997932 1.0036169 :EIG00051: 1.0964432 1.1740812 1.1740812 1.2265866 1.2309624 :EIG00056: 1.3162860 1.3192384 1.3192384 1.5213242 1.5213242 :EIG00061: 1.5233040 1.5233040 1.5713353 1.6142577 1.6515106 :EIG00066: 1.6515106 1.6727599 1.7211861 1.7273539 1.8539703 :EIG00071: 1.9641188 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181860 0.244024 2.00000000 :BAN00031: 31 0.222306 0.268835 2.00000000 :BAN00032: 32 0.235812 0.334253 2.00000000 :BAN00033: 33 0.265490 0.334253 2.00000000 :BAN00034: 34 0.273521 0.348240 2.00000000 :BAN00035: 35 0.287879 0.376522 2.00000000 :BAN00036: 36 0.299009 0.393503 1.93042012 :BAN00037: 37 0.338703 0.422941 1.89636240 :BAN00038: 38 0.339107 0.429682 1.87019213 :BAN00039: 39 0.369491 0.524345 0.19738477 :BAN00040: 40 0.370055 0.554695 0.10565453 :BAN00041: 41 0.439924 0.662243 0.00000000 :BAN00042: 42 0.439963 0.679836 0.00000000 :BAN00043: 43 0.601571 0.820760 0.00000000 :BAN00044: 44 0.605781 0.839688 0.00000000 :BAN00045: 45 0.631621 0.911799 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48202 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236021 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2519 0.0254 2.1570 4.3517 0.0000 1.3130 1.2569 1.2178 2.4643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0954 -3.4388 0.0149 -0.5055 0.0044 -0.6620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4133 0.2129 6.2370 0.3248 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.413560 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9773 0.0093 0.3880 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6251 -0.2166 0.0788 -0.2018 9.9194 -1.2920 0.0002 -2.0191 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3773 0.1361 1.0539 0.2175 0.0579 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.211555 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878264 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1391 -4.7802 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2377 0.1909 0.3355 0.2222 0.0987 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117874 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307327074 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2981050213 = 26.1793966639 sum_i Sigma_oo(i)*n(i)/2= 81.9538685315 *n/2= 82.0204252953 :EORB -0.694168337518 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397040605 Ry :2S 001: 2S -59.323564736 Ry :2PP001: 2P* -51.025572994 Ry :2P 001: 2P -50.108167038 Ry :3S 001: 3S -5.989367139 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.309 0.000 0.000 -83.309 :1S 002: 1S -804.518787145 Ry :2S 002: 2S -99.917602401 Ry :2PP002: 2P* -88.775911235 Ry :2P 002: 2P -86.433379013 Ry :3S 002: 3S -11.515499277 Ry :3PP002: 3P* -7.843031359 Ry :3P 002: 3P -7.528783505 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.640 0.000 0.000 44.640 :1S 003: 1S -91.802708930 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059110 0.000000 14883.183038 14889.242148 :RTO002: 2 27.393503 0.000000 31233.447449 31260.840952 :RTO003: 3 71.055057 0.000000 1081.934212 1152.989269 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236222 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353914 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1226686 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782636 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284121 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231423 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784232 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004917 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001574 :DIS : CHARGE DISTANCE ( 0.0011260 for atom 1 spin 1) 0.0005917 :BIG check (qbig,qrms,qtot) 0.375D-03 0.506D-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 5.42131 DISTAN 0.0002068 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004109 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 4.9756 Expected 0.9184 Next 0.1659 All 5.6277 :INFO : Bounds 0.544D-01 0.200D+00 0.603D+00 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.987 RED 4.976 PRED 0.918 NEXT 0.166 :INFO : DMIXM and Projections 0.544D-01 0.166D+00 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.239D-03 ANGLE= 79.9 DEGREES :DIRB : |BROYD|= 0.429D-03 |PRATT|= 0.113D-02 ANGLE= 70.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284039 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342419 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231456 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784105 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440674 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.659 0.000 0.000 15.659 partial forces :FOR003: 3.ATOM 88.447 0.000 0.000 -88.447 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.659 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.447 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.659000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.447000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE301:301. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42249E+00 :EFG001: EFG = 0.19932 *10**21 V / m**2 V20 TOT/SRF= 0.17262 0.02214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09966 0.00000 0.00000 -0.09966 0.00000 0.00000 0.00000 -0.09966 0.00000 0.00000 -0.09966 0.00000 0.00000 0.00000 0.19932 0.00000 0.00000 0.19932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.18341 *10**21 V / m**2 V20 TOT/SRF= -1.89089 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09171 0.00000 0.00000 1.09171 0.00000 0.00000 0.00000 1.09171 0.00000 0.00000 1.09171 0.00000 0.00000 0.00000 -2.18341 0.00000 0.00000 -2.18341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12389 *10**21 V / m**2 V20 TOT/SRF= -0.97332 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56195 0.00000 0.00000 0.56195 0.00000 0.00000 0.00000 0.56195 0.00000 0.00000 0.56195 0.00000 0.00000 0.00000 -1.12389 0.00000 0.00000 -1.12389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.647 0.000 0.000 98.647 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.061 0.000 0.000 -133.061 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125926E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125926E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225126E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225126E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885107E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885107E-02 :DEN : DENSITY INTEGRALS = -6085.441205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45935 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02763 0.52165 -0.54928 v5,v5c,v5x -1.21409 -0.45935 -0.75474 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69819 -0.69710 v5,v5c,v5x 0.00109 0.69819 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991463 -5.0991116 -3.5001162 -3.5001162 -3.4940184 :EIG00006: -3.4940184 -3.4921214 -3.4907853 -2.6569160 -2.6569160 :EIG00011: -2.6566969 -2.6566969 -2.6543983 -2.6541050 -1.2934401 :EIG00016: -1.2932557 -1.2927620 -1.2924901 -1.2922383 -1.2922383 :EIG00021: -1.2918934 -1.2918934 -1.2913194 -1.2912630 -0.3411680 :EIG00026: -0.1913104 0.0510772 0.1603981 0.2196785 0.2196785 :EIG00031: 0.2364020 0.3187927 0.3268318 0.3268318 0.3348748 :EIG00036: 0.3935178 0.4072631 0.4072631 0.4356124 0.5387302 :EIG00041: 0.6562799 0.6798109 0.6798109 0.7232860 0.7356318 :EIG00046: 0.8018082 0.8206419 0.8206419 0.9997943 1.0036183 :EIG00051: 1.0964444 1.1740811 1.1740811 1.2265883 1.2309639 :EIG00056: 1.3162863 1.3192402 1.3192402 1.5213244 1.5213244 :EIG00061: 1.5233062 1.5233062 1.5713368 1.6142568 1.6515118 :EIG00066: 1.6515118 1.6727594 1.7211908 1.7273522 1.8539706 :EIG00071: 1.9641210 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181865 0.244030 2.00000000 :BAN00031: 31 0.222310 0.268842 2.00000000 :BAN00032: 32 0.235814 0.334259 2.00000000 :BAN00033: 33 0.265494 0.334259 2.00000000 :BAN00034: 34 0.273527 0.348245 2.00000000 :BAN00035: 35 0.287887 0.376524 2.00000000 :BAN00036: 36 0.299013 0.393522 1.93041695 :BAN00037: 37 0.338713 0.422944 1.89633481 :BAN00038: 38 0.339119 0.429684 1.87014698 :BAN00039: 39 0.369498 0.524349 0.19743199 :BAN00040: 40 0.370063 0.554699 0.10566926 :BAN00041: 41 0.439932 0.662244 0.00000000 :BAN00042: 42 0.439971 0.679840 0.00000000 :BAN00043: 43 0.601575 0.820761 0.00000000 :BAN00044: 44 0.605784 0.839690 0.00000000 :BAN00045: 45 0.631626 0.911802 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235952 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2518 0.0254 2.1570 4.3517 0.0000 1.3130 1.2568 1.2177 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0954 -3.4388 0.0149 -0.5055 0.0044 -0.6620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4133 0.2129 6.2369 0.3248 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.407996 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123883 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9773 0.0093 0.3880 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6251 -0.2166 0.0788 -0.2018 9.9194 -1.2920 0.0002 -2.0191 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3774 0.1361 1.0539 0.2175 0.0579 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.211461 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878280 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1391 -4.7802 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2377 0.1909 0.3355 0.2222 0.0987 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117894 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306975573 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2981050213 = 26.1793966639 sum_i Sigma_oo(i)*n(i)/2= 81.9538685315 *n/2= 82.0204252953 :EORB -0.694168337518 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397016730 Ry :2S 001: 2S -59.323543699 Ry :2PP001: 2P* -51.025551541 Ry :2P 001: 2P -50.108145622 Ry :3S 001: 3S -5.989353474 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.112 0.000 0.000 -83.112 :1S 002: 1S -804.518783183 Ry :2S 002: 2S -99.917597057 Ry :2PP002: 2P* -88.775906064 Ry :2P 002: 2P -86.433373820 Ry :3S 002: 3S -11.515493800 Ry :3PP002: 3P* -7.843025943 Ry :3P 002: 3P -7.528778109 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.632 0.000 0.000 44.632 :1S 003: 1S -91.802710582 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059129 0.000000 14883.183127 14889.242256 :RTO002: 2 27.393497 0.000000 31233.447579 31260.841075 :RTO003: 3 71.055252 0.000000 1081.934186 1152.989438 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5237038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1226812 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782796 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284039 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342419 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231456 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784105 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010486 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001319 :DIS : CHARGE DISTANCE ( 0.0010486 for atom 1 spin 1) 0.0005526 :BIG check (qbig,qrms,qtot) 0.350D-03 0.473D-03 0.553D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42136 DISTAN 0.0002053 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003968 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 0.9793 Expected 0.1659 Next 0.1080 All 0.9669 :INFO : Bounds 0.563D-01 0.200D+00 0.926D+00 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 4.932 RED 0.979 PRED 0.166 NEXT 0.108 :INFO : DMIXM and Projections 0.563D-01 0.108D+00 :DIRP : |BROYD|= 0.529D-03 |PRATT|= 0.243D-03 ANGLE= 100.0 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.113D-02 ANGLE= 88.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5283552 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231437 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784547 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440658 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.535 0.000 0.000 15.535 partial forces :FOR003: 3.ATOM 88.429 0.000 0.000 -88.429 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.535 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.429 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.535000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.429000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE302:302. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42250E+00 :EFG001: EFG = 0.20048 *10**21 V / m**2 V20 TOT/SRF= 0.17362 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10024 0.00000 0.00000 -0.10024 0.00000 0.00000 0.00000 -0.10024 0.00000 0.00000 -0.10024 0.00000 0.00000 0.00000 0.20048 0.00000 0.00000 0.20048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.17637 *10**21 V / m**2 V20 TOT/SRF= -1.88480 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08819 0.00000 0.00000 1.08819 0.00000 0.00000 0.00000 1.08819 0.00000 0.00000 1.08819 0.00000 0.00000 0.00000 -2.17637 0.00000 0.00000 -2.17637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12362 *10**21 V / m**2 V20 TOT/SRF= -0.97309 -0.02399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56181 0.00000 0.00000 0.56181 0.00000 0.00000 0.00000 0.56181 0.00000 0.00000 0.56181 0.00000 0.00000 0.00000 -1.12362 0.00000 0.00000 -1.12362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.544 0.000 0.000 100.544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.368 0.000 0.000 -133.368 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126057E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225260E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225260E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884548E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884548E-02 :DEN : DENSITY INTEGRALS = -6085.438620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52162 -0.45931 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02767 0.52162 -0.54929 v5,v5c,v5x -1.21405 -0.45931 -0.75474 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00108 0.69818 -0.69710 v5,v5c,v5x 0.00108 0.69818 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991364 -5.0991016 -3.5001344 -3.5001344 -3.4940368 :EIG00006: -3.4940368 -3.4921378 -3.4908018 -2.6569059 -2.6569059 :EIG00011: -2.6566868 -2.6566868 -2.6543881 -2.6540948 -1.2934594 :EIG00016: -1.2932751 -1.2927811 -1.2925092 -1.2922590 -1.2922590 :EIG00021: -1.2919141 -1.2919141 -1.2913406 -1.2912842 -0.3411693 :EIG00026: -0.1913167 0.0510698 0.1604001 0.2196732 0.2196732 :EIG00031: 0.2363975 0.3187786 0.3268246 0.3268246 0.3348628 :EIG00036: 0.3935050 0.4072577 0.4072577 0.4355986 0.5387094 :EIG00041: 0.6562764 0.6797962 0.6797962 0.7232736 0.7356292 :EIG00046: 0.8018012 0.8206323 0.8206323 0.9997875 1.0036113 :EIG00051: 1.0964357 1.1740836 1.1740836 1.2265730 1.2309474 :EIG00056: 1.3162813 1.3192316 1.3192316 1.5213230 1.5213230 :EIG00061: 1.5232920 1.5232920 1.5713257 1.6142670 1.6515036 :EIG00066: 1.6515036 1.6727507 1.7211842 1.7273577 1.8539615 :EIG00071: 1.9641101 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181869 0.244022 2.00000000 :BAN00031: 31 0.222303 0.268835 2.00000000 :BAN00032: 32 0.235816 0.334251 2.00000000 :BAN00033: 33 0.265493 0.334251 2.00000000 :BAN00034: 34 0.273520 0.348235 2.00000000 :BAN00035: 35 0.287879 0.376517 2.00000000 :BAN00036: 36 0.298995 0.393509 1.93041412 :BAN00037: 37 0.338704 0.422942 1.89633134 :BAN00038: 38 0.339111 0.429684 1.87014097 :BAN00039: 39 0.369487 0.524335 0.19744629 :BAN00040: 40 0.370051 0.554685 0.10566728 :BAN00041: 41 0.439915 0.662240 0.00000000 :BAN00042: 42 0.439955 0.679825 0.00000000 :BAN00043: 43 0.601563 0.820747 0.00000000 :BAN00044: 44 0.605771 0.839684 0.00000000 :BAN00045: 45 0.631614 0.911796 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2519 0.0254 2.1570 4.3517 0.0000 1.3130 1.2568 1.2177 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0954 -3.4388 0.0149 -0.5055 0.0044 -0.6620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4133 0.2129 6.2369 0.3248 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.408507 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123892 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9773 0.0093 0.3880 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6251 -0.2166 0.0788 -0.2018 9.9194 -1.2920 0.0002 -2.0192 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3773 0.1361 1.0539 0.2175 0.0579 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.211704 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878279 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1391 -4.7802 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2377 0.1909 0.3355 0.2222 0.0987 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117890 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307620166 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2981050213 = 26.1793966639 sum_i Sigma_oo(i)*n(i)/2= 81.9538685315 *n/2= 82.0204252953 :EORB -0.694168337518 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397090894 Ry :2S 001: 2S -59.323599329 Ry :2PP001: 2P* -51.025609857 Ry :2P 001: 2P -50.108203694 Ry :3S 001: 3S -5.989372904 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.283 0.000 0.000 -84.283 :1S 002: 1S -804.518796461 Ry :2S 002: 2S -99.917618062 Ry :2PP002: 2P* -88.775926111 Ry :2P 002: 2P -86.433393987 Ry :3S 002: 3S -11.515515199 Ry :3PP002: 3P* -7.843047084 Ry :3P 002: 3P -7.528799151 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.712 0.000 0.000 44.712 :1S 003: 1S -91.802693626 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058966 0.000000 14883.183216 14889.242182 :RTO002: 2 27.393654 0.000000 31233.447553 31260.841207 :RTO003: 3 71.054827 0.000000 1081.934263 1152.989090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236605 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353351 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1226902 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782792 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5283552 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231437 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784547 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011368 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004859 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001701 :DIS : CHARGE DISTANCE ( 0.0011368 for atom 1 spin 1) 0.0005976 :BIG check (qbig,qrms,qtot) 0.379D-03 0.509D-03 0.598D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42121 DISTAN 0.0002124 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004069 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 1.0300 Expected 0.1080 Next 0.0890 All 1.0260 :INFO : Bounds 0.549D-01 0.200D+00 0.112D+01 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 4.876 RED 1.030 PRED 0.108 NEXT 0.089 :INFO : DMIXM and Projections 0.549D-01 0.890D-01 :DIRP : |BROYD|= 0.428D-03 |PRATT|= 0.242D-03 ANGLE= 71.1 DEGREES :DIRB : |BROYD|= 0.768D-03 |PRATT|= 0.113D-02 ANGLE= 97.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284117 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342328 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440661 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.261 0.000 0.000 16.261 partial forces :FOR003: 3.ATOM 88.656 0.000 0.000 -88.656 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.261 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.656 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.261000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.656000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE303:303. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42250E+00 :EFG001: EFG = 0.19700 *10**21 V / m**2 V20 TOT/SRF= 0.17061 0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09850 0.00000 0.00000 -0.09850 0.00000 0.00000 0.00000 -0.09850 0.00000 0.00000 -0.09850 0.00000 0.00000 0.00000 0.19700 0.00000 0.00000 0.19700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.18307 *10**21 V / m**2 V20 TOT/SRF= -1.89060 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09154 0.00000 0.00000 1.09154 0.00000 0.00000 0.00000 1.09154 0.00000 0.00000 1.09154 0.00000 0.00000 0.00000 -2.18307 0.00000 0.00000 -2.18307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12398 *10**21 V / m**2 V20 TOT/SRF= -0.97340 -0.02399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56199 0.00000 0.00000 0.56199 0.00000 0.00000 0.00000 0.56199 0.00000 0.00000 0.56199 0.00000 0.00000 0.00000 -1.12398 0.00000 0.00000 -1.12398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.318 0.000 0.000 99.318 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.163 0.000 0.000 -133.163 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126033E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126033E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224675E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224675E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885092E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885092E-02 :DEN : DENSITY INTEGRALS = -6085.440033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52164 -0.45934 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52164 -0.54928 v5,v5c,v5x -1.21408 -0.45934 -0.75474 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69819 -0.69710 v5,v5c,v5x 0.00109 0.69819 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991440 -5.0991093 -3.5001298 -3.5001298 -3.4940322 :EIG00006: -3.4940322 -3.4921201 -3.4907840 -2.6569139 -2.6569139 :EIG00011: -2.6566948 -2.6566948 -2.6543957 -2.6541024 -1.2934482 :EIG00016: -1.2932638 -1.2927699 -1.2924980 -1.2922464 -1.2922464 :EIG00021: -1.2919014 -1.2919014 -1.2913274 -1.2912710 -0.3411671 :EIG00026: -0.1913114 0.0510753 0.1603957 0.2196786 0.2196786 :EIG00031: 0.2363948 0.3187915 0.3268307 0.3268307 0.3348750 :EIG00036: 0.3935054 0.4072625 0.4072625 0.4355998 0.5387241 :EIG00041: 0.6562800 0.6798065 0.6798065 0.7232836 0.7356283 :EIG00046: 0.8018088 0.8206384 0.8206384 0.9997930 1.0036159 :EIG00051: 1.0964430 1.1740836 1.1740836 1.2265830 1.2309592 :EIG00056: 1.3162860 1.3192378 1.3192378 1.5213251 1.5213251 :EIG00061: 1.5233011 1.5233011 1.5713337 1.6142624 1.6515098 :EIG00066: 1.6515098 1.6727588 1.7211879 1.7273569 1.8539683 :EIG00071: 1.9641180 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181866 0.244027 2.00000000 :BAN00031: 31 0.222309 0.268840 2.00000000 :BAN00032: 32 0.235817 0.334257 2.00000000 :BAN00033: 33 0.265495 0.334257 2.00000000 :BAN00034: 34 0.273525 0.348244 2.00000000 :BAN00035: 35 0.287885 0.376525 2.00000000 :BAN00036: 36 0.299007 0.393510 1.93041662 :BAN00037: 37 0.338709 0.422945 1.89634825 :BAN00038: 38 0.339113 0.429686 1.87017122 :BAN00039: 39 0.369496 0.524345 0.19740273 :BAN00040: 40 0.370060 0.554694 0.10566118 :BAN00041: 41 0.439926 0.662244 0.00000000 :BAN00042: 42 0.439965 0.679835 0.00000000 :BAN00043: 43 0.601571 0.820757 0.00000000 :BAN00044: 44 0.605780 0.839688 0.00000000 :BAN00045: 45 0.631621 0.911800 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48202 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2519 0.0254 2.1570 4.3517 0.0000 1.3130 1.2568 1.2177 2.4643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0954 -3.4388 0.0149 -0.5055 0.0044 -0.6620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4133 0.2129 6.2369 0.3248 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.412603 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123883 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9773 0.0093 0.3880 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6251 -0.2166 0.0788 -0.2018 9.9194 -1.2920 0.0002 -2.0192 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3773 0.1361 1.0539 0.2175 0.0579 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.211538 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878277 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1391 -4.7802 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2377 0.1909 0.3355 0.2222 0.0987 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117894 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307267266 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2981050213 = 26.1793966639 sum_i Sigma_oo(i)*n(i)/2= 81.9538685315 *n/2= 82.0204252953 :EORB -0.694168337518 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397047138 Ry :2S 001: 2S -59.323568360 Ry :2PP001: 2P* -51.025577094 Ry :2P 001: 2P -50.108171093 Ry :3S 001: 3S -5.989363116 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.512 0.000 0.000 -83.512 :1S 002: 1S -804.518792236 Ry :2S 002: 2S -99.917607123 Ry :2PP002: 2P* -88.775916037 Ry :2P 002: 2P -86.433383805 Ry :3S 002: 3S -11.515502427 Ry :3PP002: 3P* -7.843034470 Ry :3P 002: 3P -7.528786581 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.653 0.000 0.000 44.653 :1S 003: 1S -91.802707642 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059047 0.000000 14883.183200 14889.242247 :RTO002: 2 27.393562 0.000000 31233.447489 31260.841051 :RTO003: 3 71.055155 0.000000 1081.934205 1152.989360 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1226813 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342328 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004792 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001433 :DIS : CHARGE DISTANCE ( 0.0011066 for atom 1 spin 1) 0.0005763 :BIG check (qbig,qrms,qtot) 0.369D-03 0.496D-03 0.576D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42131 DISTAN 0.0002064 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004075 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 0.9868 Expected 0.0890 Next 0.0850 All 1.0001 :INFO : Bounds 0.549D-01 0.200D+00 0.118D+01 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 4.831 RED 0.987 PRED 0.089 NEXT 0.085 :INFO : DMIXM and Projections 0.549D-01 0.850D-01 :DIRP : |BROYD|= 0.149D-03 |PRATT|= 0.233D-03 ANGLE= 75.2 DEGREES :DIRB : |BROYD|= 0.312D-03 |PRATT|= 0.113D-02 ANGLE= 115.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284437 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342335 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231300 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440663 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.806 0.000 0.000 15.806 partial forces :FOR003: 3.ATOM 88.510 0.000 0.000 -88.510 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.806 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.510 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.806000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.510000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE304:304. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42251E+00 :EFG001: EFG = 0.19518 *10**21 V / m**2 V20 TOT/SRF= 0.16903 0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09759 0.00000 0.00000 -0.09759 0.00000 0.00000 0.00000 -0.09759 0.00000 0.00000 -0.09759 0.00000 0.00000 0.00000 0.19518 0.00000 0.00000 0.19518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.18584 *10**21 V / m**2 V20 TOT/SRF= -1.89299 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09292 0.00000 0.00000 1.09292 0.00000 0.00000 0.00000 1.09292 0.00000 0.00000 1.09292 0.00000 0.00000 0.00000 -2.18584 0.00000 0.00000 -2.18584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12420 *10**21 V / m**2 V20 TOT/SRF= -0.97359 -0.02400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56210 0.00000 0.00000 0.56210 0.00000 0.00000 0.00000 0.56210 0.00000 0.00000 0.56210 0.00000 0.00000 0.00000 -1.12420 0.00000 0.00000 -1.12420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.505 0.000 0.000 99.505 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.201 0.000 0.000 -133.201 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126087E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126087E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224058E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224058E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885305E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885305E-02 :DEN : DENSITY INTEGRALS = -6085.439649 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52163 -0.45934 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52163 -0.54928 v5,v5c,v5x -1.21408 -0.45934 -0.75474 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69819 -0.69710 v5,v5c,v5x 0.00109 0.69819 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991468 -5.0991120 -3.5001333 -3.5001333 -3.4940357 :EIG00006: -3.4940357 -3.4921135 -3.4907774 -2.6569168 -2.6569168 :EIG00011: -2.6566977 -2.6566977 -2.6543979 -2.6541046 -1.2934508 :EIG00016: -1.2932664 -1.2927725 -1.2925006 -1.2922483 -1.2922483 :EIG00021: -1.2919034 -1.2919034 -1.2913291 -1.2912727 -0.3411638 :EIG00026: -0.1913093 0.0510763 0.1603982 0.2196833 0.2196833 :EIG00031: 0.2363951 0.3187958 0.3268345 0.3268345 0.3348808 :EIG00036: 0.3935028 0.4072658 0.4072658 0.4355972 0.5387231 :EIG00041: 0.6562821 0.6798068 0.6798068 0.7232844 0.7356282 :EIG00046: 0.8018118 0.8206376 0.8206376 0.9997941 1.0036157 :EIG00051: 1.0964447 1.1740873 1.1740873 1.2265809 1.2309588 :EIG00056: 1.3162878 1.3192384 1.3192384 1.5213272 1.5213272 :EIG00061: 1.5232994 1.5232994 1.5713338 1.6142679 1.6515102 :EIG00066: 1.6515102 1.6727604 1.7211888 1.7273619 1.8539683 :EIG00071: 1.9641188 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181869 0.244030 2.00000000 :BAN00031: 31 0.222313 0.268843 2.00000000 :BAN00032: 32 0.235822 0.334262 2.00000000 :BAN00033: 33 0.265499 0.334262 2.00000000 :BAN00034: 34 0.273528 0.348249 2.00000000 :BAN00035: 35 0.287888 0.376529 2.00000000 :BAN00036: 36 0.299007 0.393507 1.93041611 :BAN00037: 37 0.338712 0.422949 1.89635415 :BAN00038: 38 0.339115 0.429690 1.87018328 :BAN00039: 39 0.369499 0.524346 0.19738732 :BAN00040: 40 0.370064 0.554694 0.10565914 :BAN00041: 41 0.439926 0.662246 0.00000000 :BAN00042: 42 0.439966 0.679835 0.00000000 :BAN00043: 43 0.601571 0.820757 0.00000000 :BAN00044: 44 0.605780 0.839689 0.00000000 :BAN00045: 45 0.631620 0.911801 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48202 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235956 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2519 0.0254 2.1570 4.3517 0.0000 1.3129 1.2569 1.2178 2.4643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0954 -3.4388 0.0149 -0.5055 0.0044 -0.6620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4133 0.2129 6.2369 0.3248 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.415704 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123887 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9773 0.0093 0.3880 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6251 -0.2166 0.0788 -0.2018 9.9194 -1.2920 0.0002 -2.0192 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3773 0.1361 1.0539 0.2175 0.0579 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.211488 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878284 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1391 -4.7802 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2377 0.1909 0.3355 0.2222 0.0987 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117908 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307282187 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2981050213 = 26.1793966639 sum_i Sigma_oo(i)*n(i)/2= 81.9538685315 *n/2= 82.0204252953 :EORB -0.694168337518 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397057383 Ry :2S 001: 2S -59.323577659 Ry :2PP001: 2P* -51.025586659 Ry :2P 001: 2P -50.108180632 Ry :3S 001: 3S -5.989363921 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.600 0.000 0.000 -83.600 :1S 002: 1S -804.518800610 Ry :2S 002: 2S -99.917612807 Ry :2PP002: 2P* -88.775922122 Ry :2P 002: 2P -86.433389838 Ry :3S 002: 3S -11.515504971 Ry :3PP002: 3P* -7.843036987 Ry :3P 002: 3P -7.528789052 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.651 0.000 0.000 44.651 :1S 003: 1S -91.802708177 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058975 0.000000 14883.183429 14889.242404 :RTO002: 2 27.393604 0.000000 31233.447446 31260.841050 :RTO003: 3 71.055270 0.000000 1081.934179 1152.989449 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1226844 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284437 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342335 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231300 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004700 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001299 :DIS : CHARGE DISTANCE ( 0.0011326 for atom 1 spin 1) 0.0005775 :BIG check (qbig,qrms,qtot) 0.378D-03 0.503D-03 0.577D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42132 DISTAN 0.0002052 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004137 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 1.0047 Expected 0.0850 Next 0.0715 All 1.0143 :INFO : Bounds 0.541D-01 0.200D+00 0.140D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.793 RED 1.005 PRED 0.085 NEXT 0.072 :INFO : DMIXM and Projections 0.541D-01 0.715D-01 :DIRP : |BROYD|= 0.274D-03 |PRATT|= 0.227D-03 ANGLE= 75.9 DEGREES :DIRB : |BROYD|= 0.554D-03 |PRATT|= 0.113D-02 ANGLE= 103.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285036 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342361 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231184 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783938 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440661 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.905 0.000 0.000 15.905 partial forces :FOR003: 3.ATOM 88.550 0.000 0.000 -88.550 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.905 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.550 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.905000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.550000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE305:305. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.19611 *10**21 V / m**2 V20 TOT/SRF= 0.16983 0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09805 0.00000 0.00000 -0.09805 0.00000 0.00000 0.00000 -0.09805 0.00000 0.00000 -0.09805 0.00000 0.00000 0.00000 0.19611 0.00000 0.00000 0.19611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19085 *10**21 V / m**2 V20 TOT/SRF= -1.89733 -0.01064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09542 0.00000 0.00000 1.09542 0.00000 0.00000 0.00000 1.09542 0.00000 0.00000 1.09542 0.00000 0.00000 0.00000 -2.19085 0.00000 0.00000 -2.19085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12450 *10**21 V / m**2 V20 TOT/SRF= -0.97385 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56225 0.00000 0.00000 0.56225 0.00000 0.00000 0.00000 0.56225 0.00000 0.00000 0.56225 0.00000 0.00000 0.00000 -1.12450 0.00000 0.00000 -1.12450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.297 0.000 0.000 99.297 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.175 0.000 0.000 -133.175 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126114E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126114E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223366E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223366E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885670E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885670E-02 :DEN : DENSITY INTEGRALS = -6085.439435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52162 -0.45934 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02766 0.52162 -0.54928 v5,v5c,v5x -1.21409 -0.45934 -0.75475 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69820 -0.69710 v5,v5c,v5x 0.00109 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991479 -5.0991131 -3.5001350 -3.5001350 -3.4940375 :EIG00006: -3.4940375 -3.4921194 -3.4907833 -2.6569176 -2.6569176 :EIG00011: -2.6566985 -2.6566985 -2.6543979 -2.6541047 -1.2934497 :EIG00016: -1.2932653 -1.2927714 -1.2924995 -1.2922458 -1.2922458 :EIG00021: -1.2919009 -1.2919009 -1.2913262 -1.2912698 -0.3411594 :EIG00026: -0.1913056 0.0510793 0.1604025 0.2196846 0.2196846 :EIG00031: 0.2363978 0.3187948 0.3268354 0.3268354 0.3348799 :EIG00036: 0.3935039 0.4072676 0.4072676 0.4355977 0.5387263 :EIG00041: 0.6562857 0.6798073 0.6798073 0.7232845 0.7356293 :EIG00046: 0.8018143 0.8206398 0.8206398 0.9997957 1.0036175 :EIG00051: 1.0964473 1.1740913 1.1740913 1.2265816 1.2309621 :EIG00056: 1.3162908 1.3192408 1.3192408 1.5213301 1.5213301 :EIG00061: 1.5233012 1.5233012 1.5713364 1.6142720 1.6515115 :EIG00066: 1.6515115 1.6727618 1.7211912 1.7273659 1.8539703 :EIG00071: 1.9641213 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181874 0.244032 2.00000000 :BAN00031: 31 0.222314 0.268844 2.00000000 :BAN00032: 32 0.235825 0.334262 2.00000000 :BAN00033: 33 0.265502 0.334262 2.00000000 :BAN00034: 34 0.273530 0.348248 2.00000000 :BAN00035: 35 0.287888 0.376531 2.00000000 :BAN00036: 36 0.299008 0.393508 1.93041446 :BAN00037: 37 0.338712 0.422952 1.89635133 :BAN00038: 38 0.339116 0.429694 1.87017778 :BAN00039: 39 0.369498 0.524348 0.19739960 :BAN00040: 40 0.370062 0.554698 0.10565682 :BAN00041: 41 0.439925 0.662249 0.00000000 :BAN00042: 42 0.439964 0.679836 0.00000000 :BAN00043: 43 0.601571 0.820759 0.00000000 :BAN00044: 44 0.605779 0.839691 0.00000000 :BAN00045: 45 0.631621 0.911804 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48202 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235980 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2519 0.0254 2.1570 4.3517 0.0000 1.3129 1.2568 1.2178 2.4643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0954 -3.4388 0.0149 -0.5055 0.0044 -0.6620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4133 0.2129 6.2370 0.3248 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.414258 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9773 0.0093 0.3880 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6251 -0.2166 0.0788 -0.2018 9.9194 -1.2920 0.0002 -2.0192 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3773 0.1361 1.0539 0.2175 0.0579 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.211282 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878285 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1391 -4.7802 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2377 0.1909 0.3355 0.2222 0.0987 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117905 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307234323 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2981050213 = 26.1793966639 sum_i Sigma_oo(i)*n(i)/2= 81.9538685315 *n/2= 82.0204252953 :EORB -0.694168337518 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397068294 Ry :2S 001: 2S -59.323590132 Ry :2PP001: 2P* -51.025599142 Ry :2P 001: 2P -50.108193110 Ry :3S 001: 3S -5.989367911 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.441 0.000 0.000 -83.441 :1S 002: 1S -804.518808247 Ry :2S 002: 2S -99.917615142 Ry :2PP002: 2P* -88.775925197 Ry :2P 002: 2P -86.433392821 Ry :3S 002: 3S -11.515503117 Ry :3PP002: 3P* -7.843035163 Ry :3P 002: 3P -7.528787192 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.629 0.000 0.000 44.629 :1S 003: 1S -91.802698862 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058913 0.000000 14883.183933 14889.242846 :RTO002: 2 27.393586 0.000000 31233.447476 31260.841062 :RTO003: 3 71.055283 0.000000 1081.934096 1152.989378 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353498 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1226749 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285036 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342361 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231184 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783938 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011968 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004651 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001079 :DIS : CHARGE DISTANCE ( 0.0011968 for atom 1 spin 1) 0.0005899 :BIG check (qbig,qrms,qtot) 0.399D-03 0.526D-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 5.42136 DISTAN 0.0002030 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004218 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 1.0046 Expected 0.0715 Next 0.0707 All 1.0183 :INFO : Bounds 0.531D-01 0.200D+00 0.141D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.762 RED 1.005 PRED 0.072 NEXT 0.071 :INFO : DMIXM and Projections 0.531D-01 0.707D-01 :DIRP : |BROYD|= 0.295D-04 |PRATT|= 0.219D-03 ANGLE= 97.2 DEGREES :DIRB : |BROYD|= 0.509D-04 |PRATT|= 0.113D-02 ANGLE= 121.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5285052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231171 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783958 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440667 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.856 0.000 0.000 15.856 partial forces :FOR003: 3.ATOM 88.546 0.000 0.000 -88.546 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.856 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.546 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.856000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.546000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE306:306. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.19618 *10**21 V / m**2 V20 TOT/SRF= 0.16989 0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09809 0.00000 0.00000 -0.09809 0.00000 0.00000 0.00000 -0.09809 0.00000 0.00000 -0.09809 0.00000 0.00000 0.00000 0.19618 0.00000 0.00000 0.19618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.19079 *10**21 V / m**2 V20 TOT/SRF= -1.89728 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09539 0.00000 0.00000 1.09539 0.00000 0.00000 0.00000 1.09539 0.00000 0.00000 1.09539 0.00000 0.00000 0.00000 -2.19079 0.00000 0.00000 -2.19079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43292E+00 :EFG003: EFG = -1.12451 *10**21 V / m**2 V20 TOT/SRF= -0.97386 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56226 0.00000 0.00000 0.56226 0.00000 0.00000 0.00000 0.56226 0.00000 0.00000 0.56226 0.00000 0.00000 0.00000 -1.12451 0.00000 0.00000 -1.12451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.399 0.000 0.000 99.399 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.187 0.000 0.000 -133.187 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223313E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223313E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885669E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885669E-02 :DEN : DENSITY INTEGRALS = -6085.439297 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52162 -0.45934 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02766 0.52162 -0.54928 v5,v5c,v5x -1.21408 -0.45934 -0.75475 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69820 -0.69710 v5,v5c,v5x 0.00109 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991468 -5.0991120 -3.5001362 -3.5001362 -3.4940387 :EIG00006: -3.4940387 -3.4921204 -3.4907843 -2.6569164 -2.6569164 :EIG00011: -2.6566974 -2.6566974 -2.6543967 -2.6541034 -1.2934511 :EIG00016: -1.2932667 -1.2927728 -1.2925009 -1.2922472 -1.2922472 :EIG00021: -1.2919022 -1.2919022 -1.2913275 -1.2912711 -0.3411594 :EIG00026: -0.1913060 0.0510791 0.1604029 0.2196842 0.2196842 :EIG00031: 0.2363976 0.3187940 0.3268350 0.3268350 0.3348792 :EIG00036: 0.3935031 0.4072673 0.4072673 0.4355968 0.5387253 :EIG00041: 0.6562856 0.6798063 0.6798063 0.7232837 0.7356292 :EIG00046: 0.8018137 0.8206394 0.8206394 0.9997954 1.0036173 :EIG00051: 1.0964470 1.1740916 1.1740916 1.2265806 1.2309614 :EIG00056: 1.3162904 1.3192403 1.3192403 1.5213301 1.5213301 :EIG00061: 1.5233005 1.5233005 1.5713359 1.6142728 1.6515111 :EIG00066: 1.6515111 1.6727613 1.7211909 1.7273664 1.8539701 :EIG00071: 1.9641207 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181875 0.244031 2.00000000 :BAN00031: 31 0.222314 0.268843 2.00000000 :BAN00032: 32 0.235825 0.334261 2.00000000 :BAN00033: 33 0.265502 0.334261 2.00000000 :BAN00034: 34 0.273529 0.348247 2.00000000 :BAN00035: 35 0.287888 0.376531 2.00000000 :BAN00036: 36 0.299007 0.393507 1.93041418 :BAN00037: 37 0.338712 0.422952 1.89635102 :BAN00038: 38 0.339116 0.429694 1.87017732 :BAN00039: 39 0.369497 0.524347 0.19740092 :BAN00040: 40 0.370062 0.554697 0.10565655 :BAN00041: 41 0.439924 0.662249 0.00000000 :BAN00042: 42 0.439963 0.679835 0.00000000 :BAN00043: 43 0.601570 0.820758 0.00000000 :BAN00044: 44 0.605778 0.839691 0.00000000 :BAN00045: 45 0.631620 0.911804 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48202 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235981 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2519 0.0254 2.1570 4.3517 0.0000 1.3129 1.2568 1.2178 2.4643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0954 -3.4388 0.0149 -0.5055 0.0044 -0.6620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4133 0.2129 6.2370 0.3248 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.414301 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9773 0.0093 0.3880 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6251 -0.2166 0.0788 -0.2018 9.9194 -1.2920 0.0002 -2.0192 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3773 0.1361 1.0539 0.2175 0.0579 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.211268 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878285 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1391 -4.7802 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2377 0.1909 0.3355 0.2222 0.0987 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117905 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307266496 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2981050213 = 26.1793966639 sum_i Sigma_oo(i)*n(i)/2= 81.9538685315 *n/2= 82.0204252953 :EORB -0.694168337518 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397071833 Ry :2S 001: 2S -59.323593084 Ry :2PP001: 2P* -51.025602188 Ry :2P 001: 2P -50.108196148 Ry :3S 001: 3S -5.989369160 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.502 0.000 0.000 -83.502 :1S 002: 1S -804.518809313 Ry :2S 002: 2S -99.917616560 Ry :2PP002: 2P* -88.775926571 Ry :2P 002: 2P -86.433394200 Ry :3S 002: 3S -11.515504553 Ry :3PP002: 3P* -7.843036587 Ry :3P 002: 3P -7.528788611 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.631 0.000 0.000 44.631 :1S 003: 1S -91.802696244 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058901 0.000000 14883.183941 14889.242842 :RTO002: 2 27.393600 0.000000 31233.447469 31260.841069 :RTO003: 3 71.055233 0.000000 1081.934093 1152.989327 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236469 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353508 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1226758 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5285052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231171 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783958 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012050 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001093 :DIS : CHARGE DISTANCE ( 0.0012050 for atom 1 spin 1) 0.0005928 :BIG check (qbig,qrms,qtot) 0.402D-03 0.529D-03 0.593D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42135 DISTAN 0.0002033 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004231 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 1.0022 Expected 0.0707 Next 0.0680 All 1.0031 :INFO : Bounds 0.530D-01 0.200D+00 0.147D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.732 RED 1.002 PRED 0.071 NEXT 0.068 :INFO : DMIXM and Projections 0.530D-01 0.680D-01 :DIRP : |BROYD|= 0.204D-03 |PRATT|= 0.217D-03 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.544D-03 |PRATT|= 0.113D-02 ANGLE= 52.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284790 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342474 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231256 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783876 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440668 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.897 0.000 0.000 15.897 partial forces :FOR003: 3.ATOM 88.556 0.000 0.000 -88.556 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.897 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.556 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.897000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.556000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE307:307. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.19901 *10**21 V / m**2 V20 TOT/SRF= 0.17235 0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09951 0.00000 0.00000 -0.09951 0.00000 0.00000 0.00000 -0.09951 0.00000 0.00000 -0.09951 0.00000 0.00000 0.00000 0.19901 0.00000 0.00000 0.19901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.18913 *10**21 V / m**2 V20 TOT/SRF= -1.89584 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09456 0.00000 0.00000 1.09456 0.00000 0.00000 0.00000 1.09456 0.00000 0.00000 1.09456 0.00000 0.00000 0.00000 -2.18913 0.00000 0.00000 -2.18913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12429 *10**21 V / m**2 V20 TOT/SRF= -0.97366 -0.02400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56214 0.00000 0.00000 0.56214 0.00000 0.00000 0.00000 0.56214 0.00000 0.00000 0.56214 0.00000 0.00000 0.00000 -1.12429 0.00000 0.00000 -1.12429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.367 0.000 0.000 99.367 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.248 0.000 0.000 -133.248 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223858E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223858E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885432E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885432E-02 :DEN : DENSITY INTEGRALS = -6085.439299 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52162 -0.45933 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02766 0.52162 -0.54928 v5,v5c,v5x -1.21408 -0.45933 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69710 v5,v5c,v5x 0.00110 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991534 -5.0991186 -3.5001270 -3.5001270 -3.4940295 :EIG00006: -3.4940295 -3.4921276 -3.4907915 -2.6569228 -2.6569228 :EIG00011: -2.6567037 -2.6567037 -2.6544037 -2.6541105 -1.2934464 :EIG00016: -1.2932620 -1.2927682 -1.2924964 -1.2922435 -1.2922435 :EIG00021: -1.2918986 -1.2918986 -1.2913242 -1.2912678 -0.3411576 :EIG00026: -0.1913033 0.0510782 0.1604079 0.2196858 0.2196858 :EIG00031: 0.2364067 0.3187917 0.3268367 0.3268367 0.3348775 :EIG00036: 0.3935130 0.4072686 0.4072686 0.4356076 0.5387243 :EIG00041: 0.6562858 0.6798083 0.6798083 0.7232827 0.7356329 :EIG00046: 0.8018150 0.8206392 0.8206392 0.9997946 1.0036156 :EIG00051: 1.0964464 1.1740921 1.1740921 1.2265815 1.2309600 :EIG00056: 1.3162924 1.3192416 1.3192416 1.5213302 1.5213302 :EIG00061: 1.5233000 1.5233000 1.5713352 1.6142722 1.6515108 :EIG00066: 1.6515108 1.6727611 1.7211932 1.7273656 1.8539672 :EIG00071: 1.9641217 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181877 0.244033 2.00000000 :BAN00031: 31 0.222316 0.268845 2.00000000 :BAN00032: 32 0.235826 0.334263 2.00000000 :BAN00033: 33 0.265503 0.334263 2.00000000 :BAN00034: 34 0.273532 0.348247 2.00000000 :BAN00035: 35 0.287890 0.376530 2.00000000 :BAN00036: 36 0.299007 0.393517 1.93041354 :BAN00037: 37 0.338714 0.422953 1.89633499 :BAN00038: 38 0.339120 0.429696 1.87014830 :BAN00039: 39 0.369498 0.524348 0.19743737 :BAN00040: 40 0.370062 0.554698 0.10566580 :BAN00041: 41 0.439925 0.662249 0.00000000 :BAN00042: 42 0.439965 0.679837 0.00000000 :BAN00043: 43 0.601570 0.820758 0.00000000 :BAN00044: 44 0.605777 0.839692 0.00000000 :BAN00045: 45 0.631622 0.911805 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48202 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235962 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2519 0.0254 2.1570 4.3517 0.0000 1.3130 1.2568 1.2177 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0954 -3.4388 0.0149 -0.5055 0.0044 -0.6620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4133 0.2129 6.2369 0.3248 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.409367 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9773 0.0093 0.3880 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6251 -0.2166 0.0788 -0.2018 9.9194 -1.2920 0.0002 -2.0193 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3773 0.1361 1.0539 0.2175 0.0579 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.211438 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878294 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1391 -4.7802 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2378 0.1909 0.3355 0.2222 0.0987 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117906 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307178536 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2981050213 = 26.1793966639 sum_i Sigma_oo(i)*n(i)/2= 81.9538685315 *n/2= 82.0204252953 :EORB -0.694168337518 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397083153 Ry :2S 001: 2S -59.323599056 Ry :2PP001: 2P* -51.025608966 Ry :2P 001: 2P -50.108202851 Ry :3S 001: 3S -5.989365538 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.485 0.000 0.000 -83.485 :1S 002: 1S -804.518809363 Ry :2S 002: 2S -99.917614855 Ry :2PP002: 2P* -88.775925134 Ry :2P 002: 2P -86.433392730 Ry :3S 002: 3S -11.515500618 Ry :3PP002: 3P* -7.843032645 Ry :3P 002: 3P -7.528784637 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.644 0.000 0.000 44.644 :1S 003: 1S -91.802704754 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058894 0.000000 14883.184275 14889.243169 :RTO002: 2 27.393548 0.000000 31233.447633 31260.841181 :RTO003: 3 71.055513 0.000000 1081.934113 1152.989625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236716 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1226732 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782937 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284790 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342474 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231256 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783876 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004718 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000970 :DIS : CHARGE DISTANCE ( 0.0011817 for atom 1 spin 1) 0.0005835 :BIG check (qbig,qrms,qtot) 0.394D-03 0.521D-03 0.583D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42145 DISTAN 0.0002015 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004125 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 0.9830 Expected 0.0680 Next 0.0827 All 0.9754 :INFO : Bounds 0.543D-01 0.200D+00 0.121D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.700 RED 0.983 PRED 0.068 NEXT 0.083 :INFO : DMIXM and Projections 0.543D-01 0.827D-01 :DIRP : |BROYD|= 0.221D-03 |PRATT|= 0.219D-03 ANGLE= 82.5 DEGREES :DIRB : |BROYD|= 0.762D-03 |PRATT|= 0.113D-02 ANGLE= 62.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5284464 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342552 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231304 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440664 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.882 0.000 0.000 15.882 partial forces :FOR003: 3.ATOM 88.604 0.000 0.000 -88.604 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.882 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.604 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.882000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.604000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE308:308. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42254E+00 :EFG001: EFG = 0.20285 *10**21 V / m**2 V20 TOT/SRF= 0.17567 0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10142 0.00000 0.00000 -0.10142 0.00000 0.00000 0.00000 -0.10142 0.00000 0.00000 -0.10142 0.00000 0.00000 0.00000 0.20285 0.00000 0.00000 0.20285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.18587 *10**21 V / m**2 V20 TOT/SRF= -1.89302 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09293 0.00000 0.00000 1.09293 0.00000 0.00000 0.00000 1.09293 0.00000 0.00000 1.09293 0.00000 0.00000 0.00000 -2.18587 0.00000 0.00000 -2.18587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43291E+00 :EFG003: EFG = -1.12400 *10**21 V / m**2 V20 TOT/SRF= -0.97341 -0.02399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56200 0.00000 0.00000 0.56200 0.00000 0.00000 0.00000 0.56200 0.00000 0.00000 0.56200 0.00000 0.00000 0.00000 -1.12400 0.00000 0.00000 -1.12400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.952 0.000 0.000 99.952 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.408 0.000 0.000 -133.408 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125705E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125705E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224342E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224342E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885029E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885029E-02 :DEN : DENSITY INTEGRALS = -6085.438443 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52160 -0.45932 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02768 0.52160 -0.54928 v5,v5c,v5x -1.21406 -0.45932 -0.75474 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00110 0.69819 -0.69710 v5,v5c,v5x 0.00110 0.69819 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991540 -5.0991192 -3.5001230 -3.5001230 -3.4940255 :EIG00006: -3.4940255 -3.4921428 -3.4908067 -2.6569229 -2.6569229 :EIG00011: -2.6567038 -2.6567038 -2.6544044 -2.6541111 -1.2934488 :EIG00016: -1.2932644 -1.2927707 -1.2924988 -1.2922472 -1.2922472 :EIG00021: -1.2919023 -1.2919023 -1.2913284 -1.2912720 -0.3411556 :EIG00026: -0.1913025 0.0510753 0.1604149 0.2196854 0.2196854 :EIG00031: 0.2364158 0.3187839 0.3268359 0.3268359 0.3348709 :EIG00036: 0.3935202 0.4072683 0.4072683 0.4356154 0.5387167 :EIG00041: 0.6562853 0.6798053 0.6798053 0.7232772 0.7356363 :EIG00046: 0.8018140 0.8206364 0.8206364 0.9997918 1.0036120 :EIG00051: 1.0964434 1.1740942 1.1740942 1.2265776 1.2309533 :EIG00056: 1.3162931 1.3192404 1.3192404 1.5213305 1.5213305 :EIG00061: 1.5232954 1.5232954 1.5713311 1.6142755 1.6515080 :EIG00066: 1.6515080 1.6727580 1.7211941 1.7273672 1.8539616 :EIG00071: 1.9641196 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181883 0.244033 2.00000000 :BAN00031: 31 0.222316 0.268845 2.00000000 :BAN00032: 32 0.235827 0.334262 2.00000000 :BAN00033: 33 0.265504 0.334262 2.00000000 :BAN00034: 34 0.273532 0.348243 2.00000000 :BAN00035: 35 0.287890 0.376526 2.00000000 :BAN00036: 36 0.299001 0.393524 1.93041167 :BAN00037: 37 0.338714 0.422955 1.89631476 :BAN00038: 38 0.339122 0.429698 1.87011158 :BAN00039: 39 0.369494 0.524344 0.19748676 :BAN00040: 40 0.370059 0.554694 0.10567524 :BAN00041: 41 0.439921 0.662248 0.00000000 :BAN00042: 42 0.439961 0.679834 0.00000000 :BAN00043: 43 0.601567 0.820754 0.00000000 :BAN00044: 44 0.605772 0.839691 0.00000000 :BAN00045: 45 0.631620 0.911804 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48202 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235950 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2519 0.0254 2.1570 4.3517 0.0000 1.3130 1.2567 1.2177 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0954 -3.4388 0.0149 -0.5055 0.0044 -0.6620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4133 0.2129 6.2370 0.3248 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.403527 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1327 9.9773 0.0093 0.3880 0.7447 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6251 -0.2166 0.0788 -0.2018 9.9194 -1.2920 0.0002 -2.0193 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3773 0.1361 1.0539 0.2175 0.0579 0.3051 0.0090 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.211663 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878302 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1391 -4.7802 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2378 0.1909 0.3355 0.2222 0.0987 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117905 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.307261562 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2981050213 = 26.1793966639 sum_i Sigma_oo(i)*n(i)/2= 81.9538685315 *n/2= 82.0204252953 :EORB -0.694168337518 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397121061 Ry :2S 001: 2S -59.323625443 Ry :2PP001: 2P* -51.025637086 Ry :2P 001: 2P -50.108230810 Ry :3S 001: 3S -5.989368696 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.844 0.000 0.000 -83.844 :1S 002: 1S -804.518815861 Ry :2S 002: 2S -99.917621321 Ry :2PP002: 2P* -88.775931665 Ry :2P 002: 2P -86.433399253 Ry :3S 002: 3S -11.515504354 Ry :3PP002: 3P* -7.843036289 Ry :3P 002: 3P -7.528788209 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.680 0.000 0.000 44.680 :1S 003: 1S -91.802698987 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058824 0.000000 14883.184741 14889.243565 :RTO002: 2 27.393562 0.000000 31233.447799 31260.841360 :RTO003: 3 71.055524 0.000000 1081.934135 1152.989660 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353199 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1226738 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5284464 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342552 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231304 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004791 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000913 :DIS : CHARGE DISTANCE ( 0.0011997 for atom 1 spin 1) 0.0005900 :BIG check (qbig,qrms,qtot) 0.400D-03 0.529D-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 5.42151 DISTAN 0.0002007 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004057 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 0.9899 Expected 0.0827 Next 0.3963 All 0.9842 :INFO : Bounds 0.552D-01 0.200D+00 0.252D+00 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 4.814 RED 0.990 PRED 0.083 NEXT 0.396 :INFO : DMIXM and Projections 0.552D-01 0.396D+00 :DIRP : |BROYD|= 0.408D-02 |PRATT|= 0.227D-03 ANGLE= 77.6 DEGREES :DIRB : |BROYD|= 0.113D-01 |PRATT|= 0.113D-02 ANGLE= 45.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278930 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345439 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440662 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.108 0.000 0.000 16.108 partial forces :FOR003: 3.ATOM 88.728 0.000 0.000 -88.728 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.108 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.728 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.108000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.728000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE309:309. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.27180 *10**21 V / m**2 V20 TOT/SRF= 0.23539 0.02200 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13590 0.00000 0.00000 -0.13590 0.00000 0.00000 0.00000 -0.13590 0.00000 0.00000 -0.13590 0.00000 0.00000 0.00000 0.27180 0.00000 0.00000 0.27180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24291E+00 :EFG002: EFG = -2.15350 *10**21 V / m**2 V20 TOT/SRF= -1.86499 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07675 0.00000 0.00000 1.07675 0.00000 0.00000 0.00000 1.07675 0.00000 0.00000 1.07675 0.00000 0.00000 0.00000 -2.15350 0.00000 0.00000 -2.15350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.11896 *10**21 V / m**2 V20 TOT/SRF= -0.96905 -0.02374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55948 0.00000 0.00000 0.55948 0.00000 0.00000 0.00000 0.55948 0.00000 0.00000 0.55948 0.00000 0.00000 0.00000 -1.11896 0.00000 0.00000 -1.11896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.085 0.000 0.000 98.085 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.995 0.000 0.000 -133.995 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120851E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120851E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235388E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235388E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879273E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879273E-02 :DEN : DENSITY INTEGRALS = -6085.446209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52159 -0.45923 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02770 0.52159 -0.54928 v5,v5c,v5x -1.21395 -0.45923 -0.75473 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00115 0.69816 -0.69701 v5,v5c,v5x 0.00115 0.69816 -0.69701 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991635 -5.0991287 -3.4998250 -3.4998250 -3.4937271 :EIG00006: -3.4937271 -3.4922640 -3.4909282 -2.6569216 -2.6569216 :EIG00011: -2.6567025 -2.6567025 -2.6544181 -2.6541248 -1.2933977 :EIG00016: -1.2932133 -1.2927235 -1.2924516 -1.2922145 -1.2922145 :EIG00021: -1.2918696 -1.2918696 -1.2913021 -1.2912458 -0.3411481 :EIG00026: -0.1912819 0.0510667 0.1605463 0.2197220 0.2197220 :EIG00031: 0.2366682 0.3187565 0.3268782 0.3268782 0.3348462 :EIG00036: 0.3938202 0.4072987 0.4072987 0.4359398 0.5387057 :EIG00041: 0.6562703 0.6798506 0.6798506 0.7232650 0.7357378 :EIG00046: 0.8018106 0.8206531 0.8206531 0.9997844 1.0036065 :EIG00051: 1.0964402 1.1740900 1.1740900 1.2266112 1.2309290 :EIG00056: 1.3163103 1.3192625 1.3192625 1.5213302 1.5213302 :EIG00061: 1.5233112 1.5233112 1.5713207 1.6142377 1.6515155 :EIG00066: 1.6515155 1.6727465 1.7212623 1.7273225 1.8539251 :EIG00071: 1.9641480 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181939 0.244091 2.00000000 :BAN00031: 31 0.222353 0.268918 2.00000000 :BAN00032: 32 0.235834 0.334308 2.00000000 :BAN00033: 33 0.265531 0.334308 2.00000000 :BAN00034: 34 0.273600 0.348264 2.00000000 :BAN00035: 35 0.287970 0.376509 2.00000000 :BAN00036: 36 0.299029 0.393824 1.93044935 :BAN00037: 37 0.338818 0.422982 1.89584866 :BAN00038: 38 0.339274 0.429725 1.86930117 :BAN00039: 39 0.369547 0.524379 0.19845054 :BAN00040: 40 0.370111 0.554717 0.10595028 :BAN00041: 41 0.440005 0.662238 0.00000000 :BAN00042: 42 0.440044 0.679880 0.00000000 :BAN00043: 43 0.601597 0.820761 0.00000000 :BAN00044: 44 0.605789 0.839707 0.00000000 :BAN00045: 45 0.631693 0.911820 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235116 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2509 0.0254 2.1570 4.3517 0.0000 1.3137 1.2551 1.2168 2.4653 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2515 6.0954 -3.4387 0.0149 -0.5055 0.0044 -0.6620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1784 0.4134 0.2130 6.2360 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.277460 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124036 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1328 9.9773 0.0093 0.3881 0.7447 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6252 -0.2166 0.0788 -0.2017 9.9194 -1.2920 0.0002 -2.0190 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3773 0.1362 1.0540 0.2176 0.0580 0.3052 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.214392 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878490 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1391 -4.7802 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4352 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2378 0.1910 0.3356 0.2223 0.0987 0.2566 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117974 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302847064 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2981050213 = 26.1793966639 sum_i Sigma_oo(i)*n(i)/2= 81.9538685315 *n/2= 82.0204252953 :EORB -0.694168337518 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397090860 Ry :2S 001: 2S -59.323523312 Ry :2PP001: 2P* -51.025544709 Ry :2P 001: 2P -50.108137524 Ry :3S 001: 3S -5.989203262 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.814 0.000 0.000 -82.814 :1S 002: 1S -804.518820202 Ry :2S 002: 2S -99.917603947 Ry :2PP002: 2P* -88.775917399 Ry :2P 002: 2P -86.433384602 Ry :3S 002: 3S -11.515465786 Ry :3PP002: 3P* -7.842997731 Ry :3P 002: 3P -7.528749353 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.809 0.000 0.000 44.809 :1S 003: 1S -91.802600772 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059127 0.000000 14883.189121 14889.248247 :RTO002: 2 27.393725 0.000000 31233.450914 31260.844639 :RTO003: 3 71.055798 0.000000 1081.934173 1152.989971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5246497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344865 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278930 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345439 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004080 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002183 :DIS : CHARGE DISTANCE ( 0.0004482 for atom 1 spin 1) 0.0003582 :BIG check (qbig,qrms,qtot) 0.149D-03 0.263D-03 0.358D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42312 DISTAN 0.0002479 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0001422 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 0.9078 Expected 0.3963 Next 0.9192 All 0.4100 :INFO : Bounds 0.110D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.266 RED 0.908 PRED 0.396 NEXT 0.919 :INFO : DMIXM and Projections 0.109D+00 0.919D+00 :DIRP : |BROYD|= 0.642D-03 |PRATT|= 0.490D-03 ANGLE= 35.2 DEGREES :DIRB : |BROYD|= 0.146D-02 |PRATT|= 0.907D-03 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345477 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231966 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782637 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.440468 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.271 0.000 0.000 15.271 partial forces :FOR003: 3.ATOM 89.186 0.000 0.000 -89.186 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.271 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.186 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.271000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.186000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE310:310. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.27226 *10**21 V / m**2 V20 TOT/SRF= 0.23578 0.02199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13613 0.00000 0.00000 -0.13613 0.00000 0.00000 0.00000 -0.13613 0.00000 0.00000 -0.13613 0.00000 0.00000 0.00000 0.27226 0.00000 0.00000 0.27226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.16618 *10**21 V / m**2 V20 TOT/SRF= -1.87596 -0.01043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08309 0.00000 0.00000 1.08309 0.00000 0.00000 0.00000 1.08309 0.00000 0.00000 1.08309 0.00000 0.00000 0.00000 -2.16618 0.00000 0.00000 -2.16618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43290E+00 :EFG003: EFG = -1.11955 *10**21 V / m**2 V20 TOT/SRF= -0.96956 -0.02375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55978 0.00000 0.00000 0.55978 0.00000 0.00000 0.00000 0.55978 0.00000 0.00000 0.55978 0.00000 0.00000 0.00000 -1.11955 0.00000 0.00000 -1.11955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 95.653 0.000 0.000 95.653 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.302 0.000 0.000 -133.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120909E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233828E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233828E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879824E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879824E-02 :DEN : DENSITY INTEGRALS = -6085.448074 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52167 -0.45927 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02762 0.52167 -0.54929 v5,v5c,v5x -1.21400 -0.45927 -0.75472 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00115 0.69816 -0.69702 v5,v5c,v5x 0.00115 0.69816 -0.69702 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991526 -5.0991179 -3.4998051 -3.4998051 -3.4937068 :EIG00006: -3.4937068 -3.4922591 -3.4909233 -2.6569119 -2.6569119 :EIG00011: -2.6566929 -2.6566929 -2.6544079 -2.6541146 -1.2934131 :EIG00016: -1.2932287 -1.2927387 -1.2924669 -1.2922253 -1.2922253 :EIG00021: -1.2918804 -1.2918804 -1.2913114 -1.2912550 -0.3411643 :EIG00026: -0.1912959 0.0510758 0.1605352 0.2197106 0.2197106 :EIG00031: 0.2366674 0.3187617 0.3268702 0.3268702 0.3348420 :EIG00036: 0.3938318 0.4072920 0.4072920 0.4359547 0.5387309 :EIG00041: 0.6562630 0.6798536 0.6798536 0.7232760 0.7357330 :EIG00046: 0.8018014 0.8206700 0.8206700 0.9997891 1.0036236 :EIG00051: 1.0964496 1.1740775 1.1740775 1.2266298 1.2309484 :EIG00056: 1.3163028 1.3192629 1.3192629 1.5213282 1.5213282 :EIG00061: 1.5233339 1.5233339 1.5713307 1.6142129 1.6515251 :EIG00066: 1.6515251 1.6727501 1.7212675 1.7273016 1.8539439 :EIG00071: 1.9641573 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181922 0.244089 2.00000000 :BAN00031: 31 0.222345 0.268917 2.00000000 :BAN00032: 32 0.235820 0.334300 2.00000000 :BAN00033: 33 0.265521 0.334300 2.00000000 :BAN00034: 34 0.273596 0.348261 2.00000000 :BAN00035: 35 0.287969 0.376502 2.00000000 :BAN00036: 36 0.299048 0.393836 1.93045840 :BAN00037: 37 0.338817 0.422969 1.89584669 :BAN00038: 38 0.339275 0.429708 1.86929342 :BAN00039: 39 0.369547 0.524387 0.19845174 :BAN00040: 40 0.370112 0.554730 0.10594975 :BAN00041: 41 0.440020 0.662233 0.00000000 :BAN00042: 42 0.440059 0.679883 0.00000000 :BAN00043: 43 0.601609 0.820775 0.00000000 :BAN00044: 44 0.605804 0.839709 0.00000000 :BAN00045: 45 0.631711 0.911818 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2510 0.0254 2.1568 4.3518 0.0000 1.3183 1.2573 1.2093 2.4662 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2516 6.0942 -3.4393 0.0150 -0.5044 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1782 0.4145 0.2126 6.2361 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.001134 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124342 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9774 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6360 -0.2161 0.0755 -0.2024 9.9193 -1.2920 0.0002 -2.0363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3665 0.1382 1.0576 0.2169 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.168005 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878309 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7883 6.0415 -2.6361 0.0086 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2415 0.1897 0.3351 0.2217 0.0986 0.2560 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.116099 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303455052 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3495378389 = 26.1858042326 sum_i Sigma_oo(i)*n(i)/2= 81.9938378881 *n/2= 82.043834862 :EORB -0.690048995266 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396957478 Ry :2S 001: 2S -59.323425603 Ry :2PP001: 2P* -51.025441533 Ry :2P 001: 2P -50.108034852 Ry :3S 001: 3S -5.989184813 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.301 0.000 0.000 -81.301 :1S 002: 1S -804.518827564 Ry :2S 002: 2S -99.917609726 Ry :2PP002: 2P* -88.775923231 Ry :2P 002: 2P -86.433390428 Ry :3S 002: 3S -11.515477336 Ry :3PP002: 3P* -7.843009491 Ry :3P 002: 3P -7.528761268 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.641 0.000 0.000 44.641 :1S 003: 1S -91.802607478 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059711 0.000000 14883.187772 14889.247483 :RTO002: 2 27.393366 0.000000 31233.450780 31260.844146 :RTO003: 3 71.054944 0.000000 1081.934114 1152.989058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345009 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231400 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783086 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345477 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231966 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782637 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005873 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001228 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001071 :DIS : CHARGE DISTANCE ( 0.0005873 for atom 1 spin 1) 0.0002724 :BIG check (qbig,qrms,qtot) 0.196D-03 0.249D-03 0.272D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42292 DISTAN 0.0002161 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0004312 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 2.2305 Expected 0.9192 Next 0.2372 All 2.5923 :INFO : Bounds 0.544D-01 0.200D+00 0.422D+00 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.272 RED 2.231 PRED 0.919 NEXT 0.237 :INFO : DMIXM and Projections 0.544D-01 0.237D+00 :DIRP : |BROYD|= 0.113D-02 |PRATT|= 0.214D-03 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.370D-02 |PRATT|= 0.118D-02 ANGLE= 29.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344710 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231790 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783117 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.352 0.000 0.000 14.352 partial forces :FOR003: 3.ATOM 88.661 0.000 0.000 -88.661 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.352 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.661 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.352000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.661000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE311:311. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42245E+00 :EFG001: EFG = 0.24789 *10**21 V / m**2 V20 TOT/SRF= 0.21468 0.02205 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12394 0.00000 0.00000 -0.12394 0.00000 0.00000 0.00000 -0.12394 0.00000 0.00000 -0.12394 0.00000 0.00000 0.00000 0.24789 0.00000 0.00000 0.24789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.17021 *10**21 V / m**2 V20 TOT/SRF= -1.87946 -0.01049 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08511 0.00000 0.00000 1.08511 0.00000 0.00000 0.00000 1.08511 0.00000 0.00000 1.08511 0.00000 0.00000 0.00000 -2.17021 0.00000 0.00000 -2.17021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43290E+00 :EFG003: EFG = -1.12077 *10**21 V / m**2 V20 TOT/SRF= -0.97062 -0.02382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56039 0.00000 0.00000 0.56039 0.00000 0.00000 0.00000 0.56039 0.00000 0.00000 0.56039 0.00000 0.00000 0.00000 -1.12077 0.00000 0.00000 -1.12077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 96.732 0.000 0.000 96.732 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.251 0.000 0.000 -133.251 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231447E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231447E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881330E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881330E-02 :DEN : DENSITY INTEGRALS = -6085.447757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52166 -0.45928 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02763 0.52166 -0.54929 v5,v5c,v5x -1.21401 -0.45928 -0.75473 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00113 0.69817 -0.69704 v5,v5c,v5x 0.00113 0.69817 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991522 -5.0991174 -3.4998709 -3.4998709 -3.4937729 :EIG00006: -3.4937729 -3.4921815 -3.4908456 -2.6569145 -2.6569145 :EIG00011: -2.6566954 -2.6566954 -2.6544064 -2.6541131 -1.2934238 :EIG00016: -1.2932394 -1.2927483 -1.2924764 -1.2922319 -1.2922319 :EIG00021: -1.2918870 -1.2918870 -1.2913165 -1.2912602 -0.3411660 :EIG00026: -0.1913018 0.0510779 0.1605066 0.2197181 0.2197181 :EIG00031: 0.2366067 0.3187918 0.3268743 0.3268743 0.3348754 :EIG00036: 0.3937611 0.4072936 0.4072936 0.4358756 0.5387273 :EIG00041: 0.6562666 0.6798473 0.6798473 0.7232840 0.7357112 :EIG00046: 0.8018030 0.8206606 0.8206606 0.9997936 1.0036234 :EIG00051: 1.0964507 1.1740789 1.1740789 1.2266147 1.2309502 :EIG00056: 1.3162951 1.3192557 1.3192557 1.5213268 1.5213268 :EIG00061: 1.5233241 1.5233241 1.5713319 1.6142292 1.6515231 :EIG00066: 1.6515231 1.6727540 1.7212497 1.7273178 1.8539519 :EIG00071: 1.9641475 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181911 0.244085 2.00000000 :BAN00031: 31 0.222345 0.268914 2.00000000 :BAN00032: 32 0.235828 0.334307 2.00000000 :BAN00033: 33 0.265524 0.334307 2.00000000 :BAN00034: 34 0.273591 0.348282 2.00000000 :BAN00035: 35 0.287966 0.376523 2.00000000 :BAN00036: 36 0.299045 0.393765 1.93044160 :BAN00037: 37 0.338810 0.422970 1.89597789 :BAN00038: 38 0.339252 0.429708 1.86953514 :BAN00039: 39 0.369560 0.524384 0.19815466 :BAN00040: 40 0.370124 0.554722 0.10589071 :BAN00041: 41 0.440014 0.662235 0.00000000 :BAN00042: 42 0.440053 0.679876 0.00000000 :BAN00043: 43 0.601607 0.820770 0.00000000 :BAN00044: 44 0.605806 0.839704 0.00000000 :BAN00045: 45 0.631690 0.911816 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88783 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2511 0.0254 2.1568 4.3518 0.0000 1.3180 1.2578 1.2096 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1612 -0.2516 6.0942 -3.4393 0.0150 -0.5044 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1782 0.4144 0.2126 6.2361 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.045238 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124342 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9774 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6360 -0.2161 0.0755 -0.2024 9.9193 -1.2920 0.0002 -2.0364 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3665 0.1382 1.0576 0.2168 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.167368 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878297 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7883 6.0415 -2.6361 0.0086 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2415 0.1897 0.3351 0.2217 0.0986 0.2559 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.116168 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304054413 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3495378389 = 26.1858042326 sum_i Sigma_oo(i)*n(i)/2= 81.9938378881 *n/2= 82.043834862 :EORB -0.690048995266 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396921345 Ry :2S 001: 2S -59.323410011 Ry :2PP001: 2P* -51.025422841 Ry :2P 001: 2P -50.108016454 Ry :3S 001: 3S -5.989203368 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.961 0.000 0.000 -81.961 :1S 002: 1S -804.518810843 Ry :2S 002: 2S -99.917605071 Ry :2PP002: 2P* -88.775916836 Ry :2P 002: 2P -86.433384251 Ry :3S 002: 3S -11.515484727 Ry :3PP002: 3P* -7.843016898 Ry :3P 002: 3P -7.528768838 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.647 0.000 0.000 44.647 :1S 003: 1S -91.802637968 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059631 0.000000 14883.185888 14889.245519 :RTO002: 2 27.393395 0.000000 31233.449771 31260.843166 :RTO003: 3 71.055016 0.000000 1081.934142 1152.989158 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345415 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231394 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782967 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280765 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344710 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231790 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783117 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004760 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000717 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000691 :DIS : CHARGE DISTANCE ( 0.0004760 for atom 1 spin 1) 0.0002056 :BIG check (qbig,qrms,qtot) 0.159D-03 0.199D-03 0.206D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42241 DISTAN 0.0001615 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0003507 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 0.7811 Expected 0.2372 Next 0.2846 All 0.8112 :INFO : Bounds 0.671D-01 0.200D+00 0.351D+00 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 4.295 RED 0.781 PRED 0.237 NEXT 0.285 :INFO : DMIXM and Projections 0.671D-01 0.285D+00 :DIRP : |BROYD|= 0.467D-03 |PRATT|= 0.198D-03 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.159D-02 |PRATT|= 0.118D-02 ANGLE= 26.0 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344484 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231748 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783301 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436936 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.771 0.000 0.000 14.771 partial forces :FOR003: 3.ATOM 88.604 0.000 0.000 -88.604 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.771 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.604 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.771000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.604000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE312:312. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.23911 *10**21 V / m**2 V20 TOT/SRF= 0.20708 0.02208 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11956 0.00000 0.00000 -0.11956 0.00000 0.00000 0.00000 -0.11956 0.00000 0.00000 -0.11956 0.00000 0.00000 0.00000 0.23911 0.00000 0.00000 0.23911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.16985 *10**21 V / m**2 V20 TOT/SRF= -1.87915 -0.01051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08493 0.00000 0.00000 1.08493 0.00000 0.00000 0.00000 1.08493 0.00000 0.00000 1.08493 0.00000 0.00000 0.00000 -2.16985 0.00000 0.00000 -2.16985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43290E+00 :EFG003: EFG = -1.12111 *10**21 V / m**2 V20 TOT/SRF= -0.97091 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56056 0.00000 0.00000 0.56056 0.00000 0.00000 0.00000 0.56056 0.00000 0.00000 0.56056 0.00000 0.00000 0.00000 -1.12111 0.00000 0.00000 -1.12111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.695 0.000 0.000 97.695 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.367 0.000 0.000 -133.367 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123034E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123034E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230890E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230890E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881788E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881788E-02 :DEN : DENSITY INTEGRALS = -6085.447862 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52164 -0.45926 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52164 -0.54929 v5,v5c,v5x -1.21400 -0.45926 -0.75473 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00112 0.69817 -0.69705 v5,v5c,v5x 0.00112 0.69817 -0.69705 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991536 -5.0991188 -3.4998868 -3.4998868 -3.4937890 :EIG00006: -3.4937890 -3.4921446 -3.4908087 -2.6569165 -2.6569165 :EIG00011: -2.6566975 -2.6566975 -2.6544070 -2.6541137 -1.2934276 :EIG00016: -1.2932432 -1.2927518 -1.2924799 -1.2922347 -1.2922347 :EIG00021: -1.2918898 -1.2918898 -1.2913190 -1.2912626 -0.3411635 :EIG00026: -0.1913024 0.0510784 0.1605061 0.2197287 0.2197287 :EIG00031: 0.2365944 0.3188075 0.3268825 0.3268825 0.3348947 :EIG00036: 0.3937451 0.4072989 0.4072989 0.4358550 0.5387192 :EIG00041: 0.6562689 0.6798453 0.6798453 0.7232852 0.7357087 :EIG00046: 0.8018033 0.8206539 0.8206539 0.9997953 1.0036214 :EIG00051: 1.0964501 1.1740824 1.1740824 1.2266036 1.2309459 :EIG00056: 1.3162918 1.3192523 1.3192523 1.5213268 1.5213268 :EIG00061: 1.5233157 1.5233157 1.5713301 1.6142421 1.6515209 :EIG00066: 1.6515209 1.6727536 1.7212447 1.7273284 1.8539517 :EIG00071: 1.9641422 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181915 0.244089 2.00000000 :BAN00031: 31 0.222349 0.268921 2.00000000 :BAN00032: 32 0.235838 0.334318 2.00000000 :BAN00033: 33 0.265532 0.334318 2.00000000 :BAN00034: 34 0.273597 0.348298 2.00000000 :BAN00035: 35 0.287973 0.376536 2.00000000 :BAN00036: 36 0.299043 0.393749 1.93043577 :BAN00037: 37 0.338817 0.422975 1.89601201 :BAN00038: 38 0.339254 0.429714 1.86960304 :BAN00039: 39 0.369573 0.524384 0.19806819 :BAN00040: 40 0.370138 0.554717 0.10588100 :BAN00041: 41 0.440016 0.662237 0.00000000 :BAN00042: 42 0.440055 0.679874 0.00000000 :BAN00043: 43 0.601606 0.820765 0.00000000 :BAN00044: 44 0.605806 0.839702 0.00000000 :BAN00045: 45 0.631681 0.911817 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88782 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235102 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2511 0.0254 2.1568 4.3518 0.0000 1.3179 1.2579 1.2097 2.4655 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2516 6.0942 -3.4393 0.0150 -0.5044 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1782 0.4144 0.2126 6.2361 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.061505 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9774 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6360 -0.2161 0.0755 -0.2024 9.9193 -1.2920 0.0002 -2.0365 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3665 0.1382 1.0577 0.2169 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.167154 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878316 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7883 6.0415 -2.6361 0.0086 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2415 0.1897 0.3351 0.2217 0.0986 0.2559 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.116228 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304042709 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3495378389 = 26.1858042326 sum_i Sigma_oo(i)*n(i)/2= 81.9938378881 *n/2= 82.043834862 :EORB -0.690048995266 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396913210 Ry :2S 001: 2S -59.323405041 Ry :2PP001: 2P* -51.025417396 Ry :2P 001: 2P -50.108011056 Ry :3S 001: 3S -5.989202227 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.551 0.000 0.000 -82.551 :1S 002: 1S -804.518804416 Ry :2S 002: 2S -99.917603970 Ry :2PP002: 2P* -88.775914993 Ry :2P 002: 2P -86.433382500 Ry :3S 002: 3S -11.515487804 Ry :3PP002: 3P* -7.843019954 Ry :3P 002: 3P -7.528771938 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.680 0.000 0.000 44.680 :1S 003: 1S -91.802641863 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059528 0.000000 14883.185359 14889.244887 :RTO002: 2 27.393443 0.000000 31233.449452 31260.842895 :RTO003: 3 71.055106 0.000000 1081.934140 1152.989246 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243811 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231558 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783159 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344484 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231748 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783301 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004398 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000623 :DIS : CHARGE DISTANCE ( 0.0004398 for atom 1 spin 1) 0.0001835 :BIG check (qbig,qrms,qtot) 0.147D-03 0.182D-03 0.184D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42222 DISTAN 0.0001361 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0003169 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 0.8737 Expected 0.2846 Next 0.2502 All 0.9019 :INFO : Bounds 0.744D-01 0.200D+00 0.400D+00 0.744D-01 :DIRM : MEMORY 8/8 RESCALE 4.325 RED 0.874 PRED 0.285 NEXT 0.250 :INFO : DMIXM and Projections 0.744D-01 0.250D+00 :DIRP : |BROYD|= 0.958D-03 |PRATT|= 0.187D-03 ANGLE= 20.5 DEGREES :DIRB : |BROYD|= 0.399D-02 |PRATT|= 0.118D-02 ANGLE= 21.7 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344072 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231581 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436921 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.144 0.000 0.000 15.144 partial forces :FOR003: 3.ATOM 88.687 0.000 0.000 -88.687 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.144 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.687 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.144000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.687000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE313:313. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.22966 *10**21 V / m**2 V20 TOT/SRF= 0.19889 0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11483 0.00000 0.00000 -0.11483 0.00000 0.00000 0.00000 -0.11483 0.00000 0.00000 -0.11483 0.00000 0.00000 0.00000 0.22966 0.00000 0.00000 0.22966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24290E+00 :EFG002: EFG = -2.16823 *10**21 V / m**2 V20 TOT/SRF= -1.87774 -0.01055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08411 0.00000 0.00000 1.08411 0.00000 0.00000 0.00000 1.08411 0.00000 0.00000 1.08411 0.00000 0.00000 0.00000 -2.16823 0.00000 0.00000 -2.16823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12154 *10**21 V / m**2 V20 TOT/SRF= -0.97128 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56077 0.00000 0.00000 0.56077 0.00000 0.00000 0.00000 0.56077 0.00000 0.00000 0.56077 0.00000 0.00000 0.00000 -1.12154 0.00000 0.00000 -1.12154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.052 0.000 0.000 101.052 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.946 0.000 0.000 -133.946 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124024E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124024E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230335E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230335E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882359E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882359E-02 :DEN : DENSITY INTEGRALS = -6085.444639 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52154 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52154 -0.54927 v5,v5c,v5x -1.21393 -0.45917 -0.75475 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00111 0.69817 -0.69707 v5,v5c,v5x 0.00111 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991495 -5.0991147 -3.4999402 -3.4999402 -3.4938419 :EIG00006: -3.4938419 -3.4921296 -3.4907935 -2.6569116 -2.6569116 :EIG00011: -2.6566925 -2.6566925 -2.6543992 -2.6541059 -1.2934404 :EIG00016: -1.2932560 -1.2927639 -1.2924920 -1.2922459 -1.2922459 :EIG00021: -1.2919009 -1.2919009 -1.2913298 -1.2912734 -0.3411491 :EIG00026: -0.1912992 0.0510757 0.1605193 0.2197384 0.2197384 :EIG00031: 0.2365729 0.3188066 0.3268865 0.3268865 0.3349021 :EIG00036: 0.3937079 0.4073025 0.4073025 0.4358030 0.5386866 :EIG00041: 0.6562771 0.6798252 0.6798252 0.7232689 0.7357062 :EIG00046: 0.8017994 0.8206349 0.8206349 0.9997917 1.0036105 :EIG00051: 1.0964416 1.1740991 1.1740991 1.2265675 1.2309253 :EIG00056: 1.3162875 1.3192425 1.3192425 1.5213293 1.5213293 :EIG00061: 1.5232883 1.5232883 1.5713198 1.6142832 1.6515072 :EIG00066: 1.6515072 1.6727425 1.7212309 1.7273601 1.8539426 :EIG00071: 1.9641245 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181937 0.244090 2.00000000 :BAN00031: 31 0.222351 0.268920 2.00000000 :BAN00032: 32 0.235860 0.334323 2.00000000 :BAN00033: 33 0.265547 0.334323 2.00000000 :BAN00034: 34 0.273598 0.348303 2.00000000 :BAN00035: 35 0.287971 0.376548 2.00000000 :BAN00036: 36 0.299016 0.393712 1.93041707 :BAN00037: 37 0.338817 0.422987 1.89604916 :BAN00038: 38 0.339246 0.429730 1.86967579 :BAN00039: 39 0.369571 0.524367 0.19800005 :BAN00040: 40 0.370135 0.554700 0.10585793 :BAN00041: 41 0.439991 0.662242 0.00000000 :BAN00042: 42 0.440030 0.679854 0.00000000 :BAN00043: 43 0.601587 0.820741 0.00000000 :BAN00044: 44 0.605784 0.839695 0.00000000 :BAN00045: 45 0.631652 0.911818 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2512 0.0254 2.1568 4.3517 0.0000 1.3178 1.2581 1.2099 2.4654 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2516 6.0941 -3.4394 0.0150 -0.5044 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1782 0.4144 0.2126 6.2362 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.081652 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124346 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6360 -0.2161 0.0755 -0.2024 9.9193 -1.2920 0.0002 -2.0369 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3664 0.1382 1.0577 0.2168 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.166730 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878350 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7883 6.0416 -2.6361 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2415 0.1897 0.3351 0.2217 0.0986 0.2559 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.116292 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304576366 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3495378389 = 26.1858042326 sum_i Sigma_oo(i)*n(i)/2= 81.9938378881 *n/2= 82.043834862 :EORB -0.690048995266 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397040942 Ry :2S 001: 2S -59.323512463 Ry :2PP001: 2P* -51.025528390 Ry :2P 001: 2P -50.108121721 Ry :3S 001: 3S -5.989238890 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.583 0.000 0.000 -84.583 :1S 002: 1S -804.518811744 Ry :2S 002: 2S -99.917617665 Ry :2PP002: 2P* -88.775927940 Ry :2P 002: 2P -86.433395540 Ry :3S 002: 3S -11.515500417 Ry :3PP002: 3P* -7.843032390 Ry :3P 002: 3P -7.528784289 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.810 0.000 0.000 44.810 :1S 003: 1S -91.802598226 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059033 0.000000 14883.186394 14889.245427 :RTO002: 2 27.393445 0.000000 31233.449293 31260.842738 :RTO003: 3 71.054853 0.000000 1081.934014 1152.988867 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243462 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344669 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231442 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783504 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281615 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344072 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231581 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001997 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001114 :DIS : CHARGE DISTANCE ( 0.0001997 for atom 1 spin 1) 0.0001174 :BIG check (qbig,qrms,qtot) 0.666D-04 0.949D-04 0.117D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42192 DISTAN 0.0000783 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002333 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 0.6604 Expected 0.2502 Next 0.3434 All 0.7324 :INFO : Bounds 0.102D+00 0.200D+00 0.291D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.389 RED 0.660 PRED 0.250 NEXT 0.343 :INFO : DMIXM and Projections 0.102D+00 0.343D+00 :DIRP : |BROYD|= 0.262D-03 |PRATT|= 0.149D-03 ANGLE= 55.7 DEGREES :DIRB : |BROYD|= 0.902D-03 |PRATT|= 0.118D-02 ANGLE= 31.8 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281240 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231668 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436913 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.469 0.000 0.000 16.469 partial forces :FOR003: 3.ATOM 89.136 0.000 0.000 -89.136 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.469 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.136 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.469000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.136000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE314:314. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42254E+00 :EFG001: EFG = 0.22683 *10**21 V / m**2 V20 TOT/SRF= 0.19644 0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11341 0.00000 0.00000 -0.11341 0.00000 0.00000 0.00000 -0.11341 0.00000 0.00000 -0.11341 0.00000 0.00000 0.00000 0.22683 0.00000 0.00000 0.22683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.16387 *10**21 V / m**2 V20 TOT/SRF= -1.87397 -0.01055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08194 0.00000 0.00000 1.08194 0.00000 0.00000 0.00000 1.08194 0.00000 0.00000 1.08194 0.00000 0.00000 0.00000 -2.16387 0.00000 0.00000 -2.16387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12125 *10**21 V / m**2 V20 TOT/SRF= -0.97103 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56063 0.00000 0.00000 0.56063 0.00000 0.00000 0.00000 0.56063 0.00000 0.00000 0.56063 0.00000 0.00000 0.00000 -1.12125 0.00000 0.00000 -1.12125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.308 0.000 0.000 101.308 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.987 0.000 0.000 -133.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124141E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231254E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882084E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882084E-02 :DEN : DENSITY INTEGRALS = -6085.443586 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52154 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52154 -0.54928 v5,v5c,v5x -1.21393 -0.45917 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69817 -0.69707 v5,v5c,v5x 0.00110 0.69817 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991445 -5.0991098 -3.4999604 -3.4999604 -3.4938622 :EIG00006: -3.4938622 -3.4921359 -3.4907998 -2.6569064 -2.6569064 :EIG00011: -2.6566873 -2.6566873 -2.6543948 -2.6541015 -1.2934397 :EIG00016: -1.2932554 -1.2927633 -1.2924914 -1.2922464 -1.2922464 :EIG00021: -1.2919014 -1.2919014 -1.2913307 -1.2912743 -0.3411520 :EIG00026: -0.1913017 0.0510727 0.1605085 0.2197303 0.2197303 :EIG00031: 0.2365549 0.3187999 0.3268788 0.3268788 0.3348947 :EIG00036: 0.3936893 0.4072961 0.4072961 0.4357814 0.5386834 :EIG00041: 0.6562749 0.6798204 0.6798204 0.7232663 0.7356992 :EIG00046: 0.8017975 0.8206320 0.8206320 0.9997889 1.0036073 :EIG00051: 1.0964383 1.1740962 1.1740962 1.2265652 1.2309224 :EIG00056: 1.3162851 1.3192397 1.3192397 1.5213263 1.5213263 :EIG00061: 1.5232860 1.5232860 1.5713175 1.6142807 1.6515038 :EIG00066: 1.6515038 1.6727407 1.7212231 1.7273585 1.8539410 :EIG00071: 1.9641206 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181930 0.244082 2.00000000 :BAN00031: 31 0.222344 0.268910 2.00000000 :BAN00032: 32 0.235854 0.334314 2.00000000 :BAN00033: 33 0.265540 0.334314 2.00000000 :BAN00034: 34 0.273589 0.348293 2.00000000 :BAN00035: 35 0.287960 0.376543 2.00000000 :BAN00036: 36 0.299011 0.393694 1.93041460 :BAN00037: 37 0.338805 0.422981 1.89607194 :BAN00038: 38 0.339232 0.429724 1.86971106 :BAN00039: 39 0.369560 0.524361 0.19796004 :BAN00040: 40 0.370124 0.554695 0.10584236 :BAN00041: 41 0.439981 0.662240 0.00000000 :BAN00042: 42 0.440019 0.679849 0.00000000 :BAN00043: 43 0.601582 0.820738 0.00000000 :BAN00044: 44 0.605779 0.839692 0.00000000 :BAN00045: 45 0.631646 0.911815 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88779 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235180 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2512 0.0254 2.1568 4.3517 0.0000 1.3177 1.2582 1.2099 2.4654 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2516 6.0941 -3.4394 0.0150 -0.5044 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1782 0.4144 0.2126 6.2363 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.085734 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124325 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6360 -0.2161 0.0755 -0.2024 9.9193 -1.2920 0.0002 -2.0368 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3664 0.1382 1.0576 0.2168 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.166898 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878334 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7883 6.0416 -2.6361 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2415 0.1897 0.3351 0.2217 0.0986 0.2559 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.116257 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304913949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3495378389 = 26.1858042326 sum_i Sigma_oo(i)*n(i)/2= 81.9938378881 *n/2= 82.043834862 :EORB -0.690048995266 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397091359 Ry :2S 001: 2S -59.323547362 Ry :2PP001: 2P* -51.025565376 Ry :2P 001: 2P -50.108158519 Ry :3S 001: 3S -5.989254852 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.778 0.000 0.000 -84.778 :1S 002: 1S -804.518804330 Ry :2S 002: 2S -99.917614366 Ry :2PP002: 2P* -88.775924067 Ry :2P 002: 2P -86.433391739 Ry :3S 002: 3S -11.515500318 Ry :3PP002: 3P* -7.843032282 Ry :3P 002: 3P -7.528784212 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.837 0.000 0.000 44.837 :1S 003: 1S -91.802592624 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059043 0.000000 14883.186682 14889.245726 :RTO002: 2 27.393366 0.000000 31233.449332 31260.842698 :RTO003: 3 71.054628 0.000000 1081.934045 1152.988672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242566 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345499 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231229 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783336 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281240 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231668 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001610 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000658 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001272 :DIS : CHARGE DISTANCE ( 0.0001610 for atom 1 spin 1) 0.0001180 :BIG check (qbig,qrms,qtot) 0.537D-04 0.880D-04 0.118D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42188 DISTAN 0.0000720 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002163 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 0.9238 Expected 0.3434 Next 0.3352 All 0.9270 :INFO : Bounds 0.110D+00 0.200D+00 0.298D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.450 RED 0.924 PRED 0.343 NEXT 0.335 :INFO : DMIXM and Projections 0.110D+00 0.335D+00 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.150D-03 ANGLE= 46.3 DEGREES :DIRB : |BROYD|= 0.421D-02 |PRATT|= 0.118D-02 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280441 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343791 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231827 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436932 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.530 0.000 0.000 16.530 partial forces :FOR003: 3.ATOM 89.150 0.000 0.000 -89.150 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.530 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.150 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.530000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.150000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE315:315. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42254E+00 :EFG001: EFG = 0.20871 *10**21 V / m**2 V20 TOT/SRF= 0.18075 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10435 0.00000 0.00000 -0.10435 0.00000 0.00000 0.00000 -0.10435 0.00000 0.00000 -0.10435 0.00000 0.00000 0.00000 0.20871 0.00000 0.00000 0.20871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24289E+00 :EFG002: EFG = -2.15337 *10**21 V / m**2 V20 TOT/SRF= -1.86487 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07668 0.00000 0.00000 1.07668 0.00000 0.00000 0.00000 1.07668 0.00000 0.00000 1.07668 0.00000 0.00000 0.00000 -2.15337 0.00000 0.00000 -2.15337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12090 *10**21 V / m**2 V20 TOT/SRF= -0.97073 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56045 0.00000 0.00000 0.56045 0.00000 0.00000 0.00000 0.56045 0.00000 0.00000 0.56045 0.00000 0.00000 0.00000 -1.12090 0.00000 0.00000 -1.12090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.854 0.000 0.000 102.854 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.212 0.000 0.000 -134.212 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125071E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125071E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233184E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233184E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882012E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882012E-02 :DEN : DENSITY INTEGRALS = -6085.442555 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45914 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02776 0.52151 -0.54927 v5,v5c,v5x -1.21391 -0.45914 -0.75477 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00108 0.69815 -0.69707 v5,v5c,v5x 0.00108 0.69815 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991400 -5.0991053 -3.5000070 -3.5000070 -3.4939090 :EIG00006: -3.4939090 -3.4920853 -3.4907492 -2.6569020 -2.6569020 :EIG00011: -2.6566829 -2.6566829 -2.6543906 -2.6540973 -1.2934404 :EIG00016: -1.2932560 -1.2927637 -1.2924918 -1.2922484 -1.2922484 :EIG00021: -1.2919035 -1.2919035 -1.2913332 -1.2912768 -0.3411549 :EIG00026: -0.1913074 0.0510684 0.1604915 0.2197348 0.2197348 :EIG00031: 0.2365110 0.3188160 0.3268809 0.3268809 0.3349149 :EIG00036: 0.3936442 0.4072944 0.4072944 0.4357227 0.5386672 :EIG00041: 0.6562727 0.6798126 0.6798126 0.7232658 0.7356863 :EIG00046: 0.8017942 0.8206181 0.8206181 0.9997870 1.0035988 :EIG00051: 1.0964322 1.1740937 1.1740937 1.2265468 1.2309111 :EIG00056: 1.3162749 1.3192303 1.3192303 1.5213193 1.5213193 :EIG00061: 1.5232717 1.5232717 1.5713114 1.6142909 1.6514950 :EIG00066: 1.6514950 1.6727372 1.7212028 1.7273674 1.8539380 :EIG00071: 1.9641073 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181923 0.244078 2.00000000 :BAN00031: 31 0.222342 0.268905 2.00000000 :BAN00032: 32 0.235857 0.334318 2.00000000 :BAN00033: 33 0.265540 0.334318 2.00000000 :BAN00034: 34 0.273585 0.348306 2.00000000 :BAN00035: 35 0.287956 0.376554 2.00000000 :BAN00036: 36 0.299001 0.393648 1.93040533 :BAN00037: 37 0.338801 0.422979 1.89615213 :BAN00038: 38 0.339218 0.429723 1.86985515 :BAN00039: 39 0.369568 0.524354 0.19777696 :BAN00040: 40 0.370132 0.554681 0.10581043 :BAN00041: 41 0.439972 0.662236 0.00000000 :BAN00042: 42 0.440011 0.679841 0.00000000 :BAN00043: 43 0.601575 0.820726 0.00000000 :BAN00044: 44 0.605774 0.839683 0.00000000 :BAN00045: 45 0.631624 0.911811 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88777 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2513 0.0254 2.1568 4.3517 0.0000 1.3176 1.2585 1.2101 2.4651 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2516 6.0941 -3.4394 0.0150 -0.5044 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1781 0.4144 0.2126 6.2363 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.115380 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6360 -0.2161 0.0755 -0.2024 9.9193 -1.2920 0.0002 -2.0368 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3664 0.1382 1.0576 0.2168 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.166964 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878342 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7882 6.0416 -2.6361 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2415 0.1897 0.3351 0.2217 0.0986 0.2559 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.116289 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305246943 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3495378389 = 26.1858042326 sum_i Sigma_oo(i)*n(i)/2= 81.9938378881 *n/2= 82.043834862 :EORB -0.690048995266 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397158558 Ry :2S 001: 2S -59.323587587 Ry :2PP001: 2P* -51.025609050 Ry :2P 001: 2P -50.108201891 Ry :3S 001: 3S -5.989269813 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.820 0.000 0.000 -85.820 :1S 002: 1S -804.518777452 Ry :2S 002: 2S -99.917602682 Ry :2PP002: 2P* -88.775910254 Ry :2P 002: 2P -86.433378194 Ry :3S 002: 3S -11.515501113 Ry :3PP002: 3P* -7.843033076 Ry :3P 002: 3P -7.528785148 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.936 0.000 0.000 44.936 :1S 003: 1S -91.802589317 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058963 0.000000 14883.186566 14889.245529 :RTO002: 2 27.393303 0.000000 31233.449145 31260.842448 :RTO003: 3 71.054456 0.000000 1081.934099 1152.988555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345385 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231216 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280441 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343791 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231827 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000847 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001477 :DIS : CHARGE DISTANCE ( 0.0001477 for atom 3 spin 1) 0.0001159 :BIG check (qbig,qrms,qtot) 0.492D-04 0.840D-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 5.42159 DISTAN 0.0000518 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0001304 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 0.6638 Expected 0.3352 Next 0.3761 All 0.6050 :INFO : Bounds 0.181D+00 0.200D+00 0.266D+00 0.181D+00 :DIRM : MEMORY 8/8 RESCALE 4.486 RED 0.664 PRED 0.335 NEXT 0.376 :INFO : DMIXM and Projections 0.181D+00 0.376D+00 :DIRP : |BROYD|= 0.488D-03 |PRATT|= 0.179D-03 ANGLE= 55.6 DEGREES :DIRB : |BROYD|= 0.347D-02 |PRATT|= 0.118D-02 ANGLE= 22.0 DEGREES MSEC1 MIXING SCHEME WITH 0.181 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280219 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231754 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436928 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.034 0.000 0.000 17.034 partial forces :FOR003: 3.ATOM 89.276 0.000 0.000 -89.276 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.034 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.276 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.034000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.276000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE316:316. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.19364 *10**21 V / m**2 V20 TOT/SRF= 0.16770 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09682 0.00000 0.00000 -0.09682 0.00000 0.00000 0.00000 -0.09682 0.00000 0.00000 -0.09682 0.00000 0.00000 0.00000 0.19364 0.00000 0.00000 0.19364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.15458 *10**21 V / m**2 V20 TOT/SRF= -1.86592 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07729 0.00000 0.00000 1.07729 0.00000 0.00000 0.00000 1.07729 0.00000 0.00000 1.07729 0.00000 0.00000 0.00000 -2.15458 0.00000 0.00000 -2.15458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12074 *10**21 V / m**2 V20 TOT/SRF= -0.97059 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56037 0.00000 0.00000 0.56037 0.00000 0.00000 0.00000 0.56037 0.00000 0.00000 0.56037 0.00000 0.00000 0.00000 -1.12074 0.00000 0.00000 -1.12074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.954 0.000 0.000 101.954 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.025 0.000 0.000 -134.025 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125431E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234585E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234585E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882244E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882244E-02 :DEN : DENSITY INTEGRALS = -6085.442480 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52153 -0.45915 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52153 -0.54927 v5,v5c,v5x -1.21392 -0.45915 -0.75477 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69708 v5,v5c,v5x 0.00107 0.69814 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991616 -5.0991268 -3.5000177 -3.5000177 -3.4939196 :EIG00006: -3.4939196 -3.4920320 -3.4906958 -2.6569250 -2.6569250 :EIG00011: -2.6567059 -2.6567059 -2.6544142 -2.6541209 -1.2934436 :EIG00016: -1.2932592 -1.2927670 -1.2924951 -1.2922508 -1.2922508 :EIG00021: -1.2919059 -1.2919059 -1.2913354 -1.2912790 -0.3411612 :EIG00026: -0.1913127 0.0510719 0.1604789 0.2197430 0.2197430 :EIG00031: 0.2364880 0.3188419 0.3268884 0.3268884 0.3349410 :EIG00036: 0.3936294 0.4072972 0.4072972 0.4356993 0.5386730 :EIG00041: 0.6562686 0.6798174 0.6798174 0.7232765 0.7356769 :EIG00046: 0.8017948 0.8206179 0.8206179 0.9997898 1.0035997 :EIG00051: 1.0964372 1.1740869 1.1740869 1.2265468 1.2309152 :EIG00056: 1.3162683 1.3192276 1.3192276 1.5213141 1.5213141 :EIG00061: 1.5232750 1.5232750 1.5713143 1.6142837 1.6514958 :EIG00066: 1.6514958 1.6727420 1.7211946 1.7273632 1.8539440 :EIG00071: 1.9641080 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181913 0.244083 2.00000000 :BAN00031: 31 0.222346 0.268911 2.00000000 :BAN00032: 32 0.235857 0.334329 2.00000000 :BAN00033: 33 0.265541 0.334329 2.00000000 :BAN00034: 34 0.273590 0.348327 2.00000000 :BAN00035: 35 0.287962 0.376566 2.00000000 :BAN00036: 36 0.299012 0.393634 1.93040596 :BAN00037: 37 0.338809 0.422978 1.89620251 :BAN00038: 38 0.339220 0.429720 1.86995088 :BAN00039: 39 0.369587 0.524361 0.19764448 :BAN00040: 40 0.370151 0.554682 0.10579617 :BAN00041: 41 0.439983 0.662232 0.00000000 :BAN00042: 42 0.440022 0.679846 0.00000000 :BAN00043: 43 0.601580 0.820729 0.00000000 :BAN00044: 44 0.605783 0.839680 0.00000000 :BAN00045: 45 0.631621 0.911810 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88777 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2512 0.0254 2.1568 4.3517 0.0000 1.3174 1.2587 1.2102 2.4648 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2516 6.0941 -3.4394 0.0150 -0.5044 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1781 0.4144 0.2126 6.2362 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.135021 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124350 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6360 -0.2161 0.0755 -0.2024 9.9193 -1.2920 0.0002 -2.0367 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3665 0.1382 1.0577 0.2168 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.166764 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7883 6.0416 -2.6361 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2415 0.1897 0.3351 0.2217 0.0986 0.2559 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.116299 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305514729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3495378389 = 26.1858042326 sum_i Sigma_oo(i)*n(i)/2= 81.9938378881 *n/2= 82.043834862 :EORB -0.690048995266 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397141463 Ry :2S 001: 2S -59.323565026 Ry :2PP001: 2P* -51.025586935 Ry :2P 001: 2P -50.108179744 Ry :3S 001: 3S -5.989257940 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.312 0.000 0.000 -85.312 :1S 002: 1S -804.518776092 Ry :2S 002: 2S -99.917602617 Ry :2PP002: 2P* -88.775909999 Ry :2P 002: 2P -86.433377963 Ry :3S 002: 3S -11.515503201 Ry :3PP002: 3P* -7.843035271 Ry :3P 002: 3P -7.528787403 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.912 0.000 0.000 44.912 :1S 003: 1S -91.802648081 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059036 0.000000 14883.186525 14889.245560 :RTO002: 2 27.393418 0.000000 31233.449395 31260.842814 :RTO003: 3 71.055446 0.000000 1081.934146 1152.989591 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344645 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231476 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280219 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231754 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000467 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000724 :DIS : CHARGE DISTANCE ( 0.0001372 for atom 1 spin 1) 0.0000854 :BIG check (qbig,qrms,qtot) 0.457D-04 0.661D-04 0.854D-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 5.42149 DISTAN 0.0000397 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000600 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 0.6314 Expected 0.3761 Next 0.4965 All 0.4689 :INFO : Bounds 0.362D+00 0.200D+00 0.201D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.413 RED 0.631 PRED 0.376 NEXT 0.497 :INFO : DMIXM and Projections 0.200D+00 0.497D+00 :DIRP : |BROYD|= 0.307D-03 |PRATT|= 0.149D-03 ANGLE= 18.4 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.610D-03 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280250 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231595 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436911 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.642 0.000 0.000 16.642 partial forces :FOR003: 3.ATOM 89.113 0.000 0.000 -89.113 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.642 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.113 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.642000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.113000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE317:317. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.18908 *10**21 V / m**2 V20 TOT/SRF= 0.16375 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09454 0.00000 0.00000 -0.09454 0.00000 0.00000 0.00000 -0.09454 0.00000 0.00000 -0.09454 0.00000 0.00000 0.00000 0.18908 0.00000 0.00000 0.18908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.15984 *10**21 V / m**2 V20 TOT/SRF= -1.87047 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07992 0.00000 0.00000 1.07992 0.00000 0.00000 0.00000 1.07992 0.00000 0.00000 1.07992 0.00000 0.00000 0.00000 -2.15984 0.00000 0.00000 -2.15984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12068 *10**21 V / m**2 V20 TOT/SRF= -0.97054 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56034 0.00000 0.00000 0.56034 0.00000 0.00000 0.00000 0.56034 0.00000 0.00000 0.56034 0.00000 0.00000 0.00000 -1.12068 0.00000 0.00000 -1.12068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.310 0.000 0.000 101.310 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.949 0.000 0.000 -133.949 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234822E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882306E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882306E-02 :DEN : DENSITY INTEGRALS = -6085.441810 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52153 -0.45915 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52153 -0.54927 v5,v5c,v5x -1.21393 -0.45915 -0.75477 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69708 v5,v5c,v5x 0.00107 0.69814 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991819 -5.0991472 -3.5000091 -3.5000091 -3.4939110 :EIG00006: -3.4939110 -3.4920143 -3.4906781 -2.6569460 -2.6569460 :EIG00011: -2.6567269 -2.6567269 -2.6544353 -2.6541420 -1.2934491 :EIG00016: -1.2932647 -1.2927727 -1.2925008 -1.2922554 -1.2922554 :EIG00021: -1.2919104 -1.2919104 -1.2913397 -1.2912833 -0.3411612 :EIG00026: -0.1913133 0.0510748 0.1604836 0.2197519 0.2197519 :EIG00031: 0.2364940 0.3188539 0.3268963 0.3268963 0.3349540 :EIG00036: 0.3936380 0.4073025 0.4073025 0.4357063 0.5386757 :EIG00041: 0.6562670 0.6798208 0.6798208 0.7232806 0.7356763 :EIG00046: 0.8017969 0.8206195 0.8206195 0.9997908 1.0036001 :EIG00051: 1.0964422 1.1740870 1.1740870 1.2265471 1.2309160 :EIG00056: 1.3162678 1.3192275 1.3192275 1.5213140 1.5213140 :EIG00061: 1.5232772 1.5232772 1.5713150 1.6142819 1.6514971 :EIG00066: 1.6514971 1.6727451 1.7211966 1.7273618 1.8539449 :EIG00071: 1.9641115 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181915 0.244090 2.00000000 :BAN00031: 31 0.222352 0.268921 2.00000000 :BAN00032: 32 0.235862 0.334339 2.00000000 :BAN00033: 33 0.265546 0.334339 2.00000000 :BAN00034: 34 0.273598 0.348339 2.00000000 :BAN00035: 35 0.287972 0.376574 2.00000000 :BAN00036: 36 0.299018 0.393642 1.93040656 :BAN00037: 37 0.338820 0.422982 1.89620178 :BAN00038: 38 0.339230 0.429723 1.86995368 :BAN00039: 39 0.369600 0.524366 0.19763478 :BAN00040: 40 0.370165 0.554686 0.10580319 :BAN00041: 41 0.439993 0.662231 0.00000000 :BAN00042: 42 0.440032 0.679849 0.00000000 :BAN00043: 43 0.601583 0.820731 0.00000000 :BAN00044: 44 0.605786 0.839680 0.00000000 :BAN00045: 45 0.631625 0.911811 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88777 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235007 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2511 0.0254 2.1568 4.3517 0.0000 1.3174 1.2587 1.2102 2.4648 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2516 6.0941 -3.4394 0.0150 -0.5044 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1781 0.4144 0.2126 6.2361 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.137885 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6360 -0.2161 0.0755 -0.2024 9.9193 -1.2920 0.0002 -2.0367 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3665 0.1382 1.0577 0.2168 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.166661 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878370 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7883 6.0416 -2.6361 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2415 0.1897 0.3351 0.2217 0.0986 0.2559 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.116305 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305639952 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3495378389 = 26.1858042326 sum_i Sigma_oo(i)*n(i)/2= 81.9938378881 *n/2= 82.043834862 :EORB -0.690048995266 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397154678 Ry :2S 001: 2S -59.323568142 Ry :2PP001: 2P* -51.025591501 Ry :2P 001: 2P -50.108184178 Ry :3S 001: 3S -5.989246479 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.886 0.000 0.000 -84.886 :1S 002: 1S -804.518790864 Ry :2S 002: 2S -99.917612153 Ry :2PP002: 2P* -88.775920286 Ry :2P 002: 2P -86.433388157 Ry :3S 002: 3S -11.515508266 Ry :3PP002: 3P* -7.843040378 Ry :3P 002: 3P -7.528792469 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.879 0.000 0.000 44.879 :1S 003: 1S -91.802685856 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058984 0.000000 14883.187231 14889.246215 :RTO002: 2 27.393596 0.000000 31233.449716 31260.843312 :RTO003: 3 71.056337 0.000000 1081.934147 1152.990485 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343770 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231754 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280250 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231595 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000133 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000242 :DIS : CHARGE DISTANCE ( 0.0001523 for atom 1 spin 1) 0.0000633 :BIG check (qbig,qrms,qtot) 0.508D-04 0.632D-04 0.633D-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 5.42155 DISTAN 0.0000241 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000468 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 0.6999 Expected 0.4965 Next 0.3181 All 0.7718 :INFO : Bounds 0.259D+00 0.200D+00 0.314D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.404 RED 0.700 PRED 0.497 NEXT 0.318 :INFO : DMIXM and Projections 0.200D+00 0.318D+00 :DIRP : |BROYD|= 0.202D-03 |PRATT|= 0.906D-04 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.471D-03 ANGLE= 27.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344373 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231503 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783850 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436892 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.424 0.000 0.000 16.424 partial forces :FOR003: 3.ATOM 89.070 0.000 0.000 -89.070 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.424 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.070 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.424000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.070000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE318:318. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42254E+00 :EFG001: EFG = 0.18255 *10**21 V / m**2 V20 TOT/SRF= 0.15810 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09128 0.00000 0.00000 -0.09128 0.00000 0.00000 0.00000 -0.09128 0.00000 0.00000 -0.09128 0.00000 0.00000 0.00000 0.18255 0.00000 0.00000 0.18255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16353 *10**21 V / m**2 V20 TOT/SRF= -1.87367 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08176 0.00000 0.00000 1.08176 0.00000 0.00000 0.00000 1.08176 0.00000 0.00000 1.08176 0.00000 0.00000 0.00000 -2.16353 0.00000 0.00000 -2.16353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12082 *10**21 V / m**2 V20 TOT/SRF= -0.97066 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56041 0.00000 0.00000 0.56041 0.00000 0.00000 0.00000 0.56041 0.00000 0.00000 0.56041 0.00000 0.00000 0.00000 -1.12082 0.00000 0.00000 -1.12082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.553 0.000 0.000 101.553 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.982 0.000 0.000 -133.982 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125547E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234414E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234414E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882480E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882480E-02 :DEN : DENSITY INTEGRALS = -6085.439587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45915 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02775 0.52152 -0.54927 v5,v5c,v5x -1.21393 -0.45915 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991794 -5.0991447 -3.5000474 -3.5000474 -3.4939496 :EIG00006: -3.4939496 -3.4920233 -3.4906871 -2.6569433 -2.6569433 :EIG00011: -2.6567242 -2.6567242 -2.6544320 -2.6541388 -1.2934517 :EIG00016: -1.2932673 -1.2927752 -1.2925033 -1.2922569 -1.2922569 :EIG00021: -1.2919120 -1.2919120 -1.2913409 -1.2912845 -0.3411599 :EIG00026: -0.1913136 0.0510737 0.1604710 0.2197439 0.2197439 :EIG00031: 0.2364674 0.3188462 0.3268877 0.3268877 0.3349463 :EIG00036: 0.3936046 0.4072966 0.4072966 0.4356692 0.5386738 :EIG00041: 0.6562681 0.6798128 0.6798128 0.7232770 0.7356637 :EIG00046: 0.8017982 0.8206167 0.8206167 0.9997882 1.0035967 :EIG00051: 1.0964412 1.1740890 1.1740890 1.2265421 1.2309145 :EIG00056: 1.3162679 1.3192249 1.3192249 1.5213138 1.5213138 :EIG00061: 1.5232740 1.5232740 1.5713134 1.6142855 1.6514935 :EIG00066: 1.6514935 1.6727449 1.7211874 1.7273664 1.8539443 :EIG00071: 1.9641081 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181911 0.244081 2.00000000 :BAN00031: 31 0.222346 0.268907 2.00000000 :BAN00032: 32 0.235859 0.334328 2.00000000 :BAN00033: 33 0.265541 0.334328 2.00000000 :BAN00034: 34 0.273587 0.348327 2.00000000 :BAN00035: 35 0.287957 0.376570 2.00000000 :BAN00036: 36 0.299010 0.393609 1.93040497 :BAN00037: 37 0.338803 0.422978 1.89624066 :BAN00038: 38 0.339209 0.429720 1.87002057 :BAN00039: 39 0.369585 0.524358 0.19756115 :BAN00040: 40 0.370149 0.554681 0.10577264 :BAN00041: 41 0.439975 0.662231 0.00000000 :BAN00042: 42 0.440014 0.679841 0.00000000 :BAN00043: 43 0.601575 0.820728 0.00000000 :BAN00044: 44 0.605778 0.839677 0.00000000 :BAN00045: 45 0.631615 0.911808 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88775 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48232 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2512 0.0254 2.1568 4.3517 0.0000 1.3174 1.2588 1.2103 2.4647 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2516 6.0941 -3.4394 0.0150 -0.5044 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1781 0.4144 0.2126 6.2363 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.146596 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124342 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6360 -0.2161 0.0755 -0.2024 9.9193 -1.2920 0.0002 -2.0368 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3665 0.1382 1.0576 0.2168 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.166620 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878347 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7883 6.0415 -2.6361 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2415 0.1897 0.3351 0.2217 0.0986 0.2559 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.116256 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306240884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3495378389 = 26.1858042326 sum_i Sigma_oo(i)*n(i)/2= 81.9938378881 *n/2= 82.043834862 :EORB -0.690048995266 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397242947 Ry :2S 001: 2S -59.323638463 Ry :2PP001: 2P* -51.025664545 Ry :2P 001: 2P -50.108256975 Ry :3S 001: 3S -5.989277160 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.008 0.000 0.000 -85.008 :1S 002: 1S -804.518793016 Ry :2S 002: 2S -99.917613963 Ry :2PP002: 2P* -88.775922146 Ry :2P 002: 2P -86.433390012 Ry :3S 002: 3S -11.515510116 Ry :3PP002: 3P* -7.843042255 Ry :3P 002: 3P -7.528794357 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.876 0.000 0.000 44.876 :1S 003: 1S -91.802675222 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058867 0.000000 14883.188103 14889.246971 :RTO002: 2 27.393542 0.000000 31233.449694 31260.843236 :RTO003: 3 71.056177 0.000000 1081.934108 1152.990285 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242579 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345183 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231401 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344373 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231503 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783850 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000986 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000213 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000360 :DIS : CHARGE DISTANCE ( 0.0000986 for atom 1 spin 1) 0.0000520 :BIG check (qbig,qrms,qtot) 0.329D-04 0.437D-04 0.520D-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 5.42150 DISTAN 0.0000148 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0000275 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 0.6008 Expected 0.3181 Next 0.4025 All 0.5884 :INFO : Bounds 0.340D+00 0.200D+00 0.248D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.994 RED 0.601 PRED 0.318 NEXT 0.403 :INFO : DMIXM and Projections 0.200D+00 0.403D+00 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.631D-04 ANGLE= 42.2 DEGREES :DIRB : |BROYD|= 0.644D-03 |PRATT|= 0.278D-03 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280708 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344435 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231467 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.545 0.000 0.000 16.545 partial forces :FOR003: 3.ATOM 89.106 0.000 0.000 -89.106 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.545 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.106 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.545000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.106000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE319:319. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.17957 *10**21 V / m**2 V20 TOT/SRF= 0.15552 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08979 0.00000 0.00000 -0.08979 0.00000 0.00000 0.00000 -0.08979 0.00000 0.00000 -0.08979 0.00000 0.00000 0.00000 0.17957 0.00000 0.00000 0.17957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16627 *10**21 V / m**2 V20 TOT/SRF= -1.87604 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08313 0.00000 0.00000 1.08313 0.00000 0.00000 0.00000 1.08313 0.00000 0.00000 1.08313 0.00000 0.00000 0.00000 -2.16627 0.00000 0.00000 -2.16627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12094 *10**21 V / m**2 V20 TOT/SRF= -0.97076 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56047 0.00000 0.00000 0.56047 0.00000 0.00000 0.00000 0.56047 0.00000 0.00000 0.56047 0.00000 0.00000 0.00000 -1.12094 0.00000 0.00000 -1.12094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.365 0.000 0.000 101.365 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.956 0.000 0.000 -133.956 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234221E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234221E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882706E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882706E-02 :DEN : DENSITY INTEGRALS = -6085.440600 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45916 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02775 0.52152 -0.54927 v5,v5c,v5x -1.21394 -0.45916 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991842 -5.0991495 -3.5000384 -3.5000384 -3.4939405 :EIG00006: -3.4939405 -3.4920018 -3.4906656 -2.6569482 -2.6569482 :EIG00011: -2.6567291 -2.6567291 -2.6544366 -2.6541433 -1.2934496 :EIG00016: -1.2932652 -1.2927731 -1.2925012 -1.2922541 -1.2922541 :EIG00021: -1.2919091 -1.2919091 -1.2913378 -1.2912814 -0.3411581 :EIG00026: -0.1913119 0.0510763 0.1604757 0.2197533 0.2197533 :EIG00031: 0.2364726 0.3188588 0.3268964 0.3268964 0.3349602 :EIG00036: 0.3936118 0.4073027 0.4073027 0.4356755 0.5386758 :EIG00041: 0.6562695 0.6798178 0.6798178 0.7232813 0.7356666 :EIG00046: 0.8018004 0.8206172 0.8206172 0.9997911 1.0035982 :EIG00051: 1.0964443 1.1740905 1.1740905 1.2265422 1.2309164 :EIG00056: 1.3162683 1.3192263 1.3192263 1.5213147 1.5213147 :EIG00061: 1.5232749 1.5232749 1.5713155 1.6142878 1.6514956 :EIG00066: 1.6514956 1.6727472 1.7211899 1.7273687 1.8539462 :EIG00071: 1.9641102 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181914 0.244088 2.00000000 :BAN00031: 31 0.222352 0.268916 2.00000000 :BAN00032: 32 0.235865 0.334339 2.00000000 :BAN00033: 33 0.265547 0.334339 2.00000000 :BAN00034: 34 0.273595 0.348341 2.00000000 :BAN00035: 35 0.287967 0.376579 2.00000000 :BAN00036: 36 0.299016 0.393616 1.93040521 :BAN00037: 37 0.338814 0.422983 1.89624204 :BAN00038: 38 0.339219 0.429725 1.87002766 :BAN00039: 39 0.369599 0.524364 0.19754631 :BAN00040: 40 0.370163 0.554684 0.10577878 :BAN00041: 41 0.439985 0.662233 0.00000000 :BAN00042: 42 0.440024 0.679846 0.00000000 :BAN00043: 43 0.601579 0.820730 0.00000000 :BAN00044: 44 0.605782 0.839679 0.00000000 :BAN00045: 45 0.631618 0.911811 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88776 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235068 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2512 0.0254 2.1568 4.3517 0.0000 1.3173 1.2589 1.2103 2.4647 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2516 6.0941 -3.4394 0.0150 -0.5044 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1781 0.4144 0.2126 6.2362 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.150523 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6360 -0.2161 0.0755 -0.2024 9.9193 -1.2920 0.0002 -2.0368 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3665 0.1382 1.0577 0.2168 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.166499 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878365 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1354 -4.7883 6.0416 -2.6361 0.0087 -0.2619 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2415 0.1897 0.3351 0.2217 0.0986 0.2559 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.116290 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305927495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3495378389 = 26.1858042326 sum_i Sigma_oo(i)*n(i)/2= 81.9938378881 *n/2= 82.043834862 :EORB -0.690048995266 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397206136 Ry :2S 001: 2S -59.323610727 Ry :2PP001: 2P* -51.025635530 Ry :2P 001: 2P -50.108228076 Ry :3S 001: 3S -5.989263560 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.879 0.000 0.000 -84.879 :1S 002: 1S -804.518792486 Ry :2S 002: 2S -99.917611756 Ry :2PP002: 2P* -88.775920162 Ry :2P 002: 2P -86.433388000 Ry :3S 002: 3S -11.515507362 Ry :3PP002: 3P* -7.843039552 Ry :3P 002: 3P -7.528791668 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.863 0.000 0.000 44.863 :1S 003: 1S -91.802680303 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058863 0.000000 14883.187918 14889.246781 :RTO002: 2 27.393585 0.000000 31233.449700 31260.843284 :RTO003: 3 71.056397 0.000000 1081.934079 1152.990477 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243473 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231580 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783648 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280708 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344435 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231467 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000119 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000160 :DIS : CHARGE DISTANCE ( 0.0000282 for atom 1 spin 1) 0.0000187 :BIG check (qbig,qrms,qtot) 0.938D-05 0.141D-04 0.187D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42150 DISTAN 0.0000103 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0000078 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 0.5304 Expected 0.4025 Next 0.5602 All 0.3134 :INFO : Bounds 0.400D+00 0.200D+00 0.179D+00 0.179D+00 :DIRM : MEMORY 8/8 RESCALE 4.570 RED 0.530 PRED 0.403 NEXT 0.560 :INFO : DMIXM and Projections 0.179D+00 0.560D+00 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.358D-04 ANGLE= 29.2 DEGREES :DIRB : |BROYD|= 0.274D-03 |PRATT|= 0.775D-04 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280911 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344422 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231474 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783649 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436909 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.486 0.000 0.000 16.486 partial forces :FOR003: 3.ATOM 89.093 0.000 0.000 -89.093 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.486 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.093 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.486000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.093000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE320:320. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.17854 *10**21 V / m**2 V20 TOT/SRF= 0.15462 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08927 0.00000 0.00000 -0.08927 0.00000 0.00000 0.00000 -0.08927 0.00000 0.00000 -0.08927 0.00000 0.00000 0.00000 0.17854 0.00000 0.00000 0.17854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16884 *10**21 V / m**2 V20 TOT/SRF= -1.87827 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08442 0.00000 0.00000 1.08442 0.00000 0.00000 0.00000 1.08442 0.00000 0.00000 1.08442 0.00000 0.00000 0.00000 -2.16884 0.00000 0.00000 -2.16884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12102 *10**21 V / m**2 V20 TOT/SRF= -0.97083 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56051 0.00000 0.00000 0.56051 0.00000 0.00000 0.00000 0.56051 0.00000 0.00000 0.56051 0.00000 0.00000 0.00000 -1.12102 0.00000 0.00000 -1.12102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.192 0.000 0.000 101.192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.938 0.000 0.000 -133.938 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125530E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125530E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233902E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233902E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882823E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882823E-02 :DEN : DENSITY INTEGRALS = -6085.441281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45916 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52152 -0.54926 v5,v5c,v5x -1.21394 -0.45916 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991820 -5.0991473 -3.5000375 -3.5000375 -3.4939396 :EIG00006: -3.4939396 -3.4919981 -3.4906618 -2.6569457 -2.6569457 :EIG00011: -2.6567266 -2.6567266 -2.6544340 -2.6541407 -1.2934449 :EIG00016: -1.2932605 -1.2927684 -1.2924965 -1.2922489 -1.2922489 :EIG00021: -1.2919040 -1.2919040 -1.2913325 -1.2912761 -0.3411562 :EIG00026: -0.1913093 0.0510775 0.1604758 0.2197553 0.2197553 :EIG00031: 0.2364725 0.3188616 0.3268985 0.3268985 0.3349631 :EIG00036: 0.3936120 0.4073045 0.4073045 0.4356759 0.5386787 :EIG00041: 0.6562714 0.6798207 0.6798207 0.7232833 0.7356673 :EIG00046: 0.8018027 0.8206183 0.8206183 0.9997928 1.0035991 :EIG00051: 1.0964458 1.1740918 1.1740918 1.2265443 1.2309188 :EIG00056: 1.3162704 1.3192283 1.3192283 1.5213158 1.5213158 :EIG00061: 1.5232765 1.5232765 1.5713174 1.6142883 1.6514972 :EIG00066: 1.6514972 1.6727490 1.7211912 1.7273700 1.8539474 :EIG00071: 1.9641119 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181915 0.244090 2.00000000 :BAN00031: 31 0.222354 0.268918 2.00000000 :BAN00032: 32 0.235866 0.334341 2.00000000 :BAN00033: 33 0.265548 0.334341 2.00000000 :BAN00034: 34 0.273597 0.348343 2.00000000 :BAN00035: 35 0.287969 0.376581 2.00000000 :BAN00036: 36 0.299018 0.393616 1.93040540 :BAN00037: 37 0.338815 0.422985 1.89624546 :BAN00038: 38 0.339220 0.429727 1.87003380 :BAN00039: 39 0.369601 0.524367 0.19753791 :BAN00040: 40 0.370165 0.554686 0.10577743 :BAN00041: 41 0.439987 0.662235 0.00000000 :BAN00042: 42 0.440026 0.679849 0.00000000 :BAN00043: 43 0.601581 0.820732 0.00000000 :BAN00044: 44 0.605784 0.839680 0.00000000 :BAN00045: 45 0.631619 0.911813 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88776 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2509 0.0254 2.1569 4.3517 0.0000 1.3185 1.2554 1.2132 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0955 -3.4387 0.0151 -0.5014 0.0044 -0.6584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1791 0.4130 0.2130 6.2358 0.3249 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.123148 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6354 -0.2161 0.0758 -0.2023 9.9194 -1.2920 0.0002 -2.0373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3670 0.1373 1.0575 0.2171 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.171047 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878427 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6364 0.0087 -0.2616 0.0015 -0.4333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2421 0.1890 0.3358 0.2220 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118599 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305501661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3419201562 = 26.1851590978 sum_i Sigma_oo(i)*n(i)/2= 81.9901539875 *n/2= 81.9698166351 :EORB -0.680288294444 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397187000 Ry :2S 001: 2S -59.323600022 Ry :2PP001: 2P* -51.025623701 Ry :2P 001: 2P -50.108216347 Ry :3S 001: 3S -5.989261652 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.757 0.000 0.000 -84.757 :1S 002: 1S -804.518789773 Ry :2S 002: 2S -99.917607151 Ry :2PP002: 2P* -88.775915808 Ry :2P 002: 2P -86.433383614 Ry :3S 002: 3S -11.515502123 Ry :3PP002: 3P* -7.843034365 Ry :3P 002: 3P -7.528786492 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.850 0.000 0.000 44.850 :1S 003: 1S -91.802670347 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059492 0.000000 14883.187860 14889.247352 :RTO002: 2 27.393426 0.000000 31233.449688 31260.843114 :RTO003: 3 71.056534 0.000000 1081.934041 1152.990575 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244648 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232113 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344422 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231474 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783649 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001279 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000628 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000556 :DIS : CHARGE DISTANCE ( 0.0001279 for atom 1 spin 1) 0.0000821 :BIG check (qbig,qrms,qtot) 0.426D-04 0.624D-04 0.821D-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 5.42153 DISTAN 0.0001202 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0002544 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 24.4443 Expected 0.5602 Next 0.0302 All 29.3720 :INFO : Bounds 0.893D-01 0.200D+00 0.331D+01 0.893D-01 :DIRM : MEMORY 8/8 RESCALE 4.565 RED 24.444 PRED 0.560 NEXT 0.030 :INFO : DMIXM and Projections 0.893D-01 0.302D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.209D-03 ANGLE= 122.2 DEGREES :DIRB : |BROYD|= 0.213D-03 |PRATT|= 0.114D-02 ANGLE= 80.8 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280782 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231463 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783725 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.435 0.000 0.000 16.435 partial forces :FOR003: 3.ATOM 89.088 0.000 0.000 -89.088 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.435 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.088 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.435000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.088000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE321:321. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.17966 *10**21 V / m**2 V20 TOT/SRF= 0.15559 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08983 0.00000 0.00000 -0.08983 0.00000 0.00000 0.00000 -0.08983 0.00000 0.00000 -0.08983 0.00000 0.00000 0.00000 0.17966 0.00000 0.00000 0.17966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16686 *10**21 V / m**2 V20 TOT/SRF= -1.87656 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08343 0.00000 0.00000 1.08343 0.00000 0.00000 0.00000 1.08343 0.00000 0.00000 1.08343 0.00000 0.00000 0.00000 -2.16686 0.00000 0.00000 -2.16686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12097 *10**21 V / m**2 V20 TOT/SRF= -0.97079 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56049 0.00000 0.00000 0.56049 0.00000 0.00000 0.00000 0.56049 0.00000 0.00000 0.56049 0.00000 0.00000 0.00000 -1.12097 0.00000 0.00000 -1.12097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.369 0.000 0.000 101.369 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.958 0.000 0.000 -133.958 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125578E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125578E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234103E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234103E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882741E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882741E-02 :DEN : DENSITY INTEGRALS = -6085.440670 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45916 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02775 0.52152 -0.54926 v5,v5c,v5x -1.21394 -0.45916 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991836 -5.0991488 -3.5000388 -3.5000388 -3.4939410 :EIG00006: -3.4939410 -3.4920026 -3.4906664 -2.6569475 -2.6569475 :EIG00011: -2.6567284 -2.6567284 -2.6544358 -2.6541425 -1.2934489 :EIG00016: -1.2932646 -1.2927724 -1.2925006 -1.2922533 -1.2922533 :EIG00021: -1.2919083 -1.2919083 -1.2913370 -1.2912806 -0.3411574 :EIG00026: -0.1913112 0.0510765 0.1604760 0.2197533 0.2197533 :EIG00031: 0.2364726 0.3188585 0.3268964 0.3268964 0.3349599 :EIG00036: 0.3936115 0.4073029 0.4073029 0.4356753 0.5386761 :EIG00041: 0.6562701 0.6798180 0.6798180 0.7232813 0.7356668 :EIG00046: 0.8018007 0.8206174 0.8206174 0.9997914 1.0035984 :EIG00051: 1.0964444 1.1740910 1.1740910 1.2265424 1.2309167 :EIG00056: 1.3162689 1.3192267 1.3192267 1.5213151 1.5213151 :EIG00061: 1.5232750 1.5232750 1.5713157 1.6142884 1.6514958 :EIG00066: 1.6514958 1.6727473 1.7211902 1.7273693 1.8539463 :EIG00071: 1.9641103 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181914 0.244088 2.00000000 :BAN00031: 31 0.222352 0.268916 2.00000000 :BAN00032: 32 0.235865 0.334339 2.00000000 :BAN00033: 33 0.265547 0.334339 2.00000000 :BAN00034: 34 0.273595 0.348341 2.00000000 :BAN00035: 35 0.287967 0.376579 2.00000000 :BAN00036: 36 0.299016 0.393616 1.93040505 :BAN00037: 37 0.338814 0.422983 1.89624215 :BAN00038: 38 0.339219 0.429725 1.87002768 :BAN00039: 39 0.369598 0.524364 0.19754690 :BAN00040: 40 0.370162 0.554684 0.10577821 :BAN00041: 41 0.439984 0.662233 0.00000000 :BAN00042: 42 0.440023 0.679846 0.00000000 :BAN00043: 43 0.601579 0.820730 0.00000000 :BAN00044: 44 0.605782 0.839679 0.00000000 :BAN00045: 45 0.631618 0.911811 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88776 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234896 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2509 0.0254 2.1569 4.3517 0.0000 1.3185 1.2554 1.2132 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0955 -3.4387 0.0151 -0.5014 0.0044 -0.6584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1791 0.4130 0.2130 6.2358 0.3249 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.122133 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6355 -0.2161 0.0757 -0.2023 9.9194 -1.2920 0.0002 -2.0373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3670 0.1373 1.0575 0.2171 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.171049 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878426 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6364 0.0087 -0.2616 0.0015 -0.4333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2421 0.1890 0.3358 0.2220 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118597 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305686443 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3419201562 = 26.1851590978 sum_i Sigma_oo(i)*n(i)/2= 81.9901539875 *n/2= 81.9698166351 :EORB -0.680288294444 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397203535 Ry :2S 001: 2S -59.323610218 Ry :2PP001: 2P* -51.025634762 Ry :2P 001: 2P -50.108227331 Ry :3S 001: 3S -5.989264207 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.877 0.000 0.000 -84.877 :1S 002: 1S -804.518792641 Ry :2S 002: 2S -99.917611416 Ry :2PP002: 2P* -88.775919893 Ry :2P 002: 2P -86.433387722 Ry :3S 002: 3S -11.515506617 Ry :3PP002: 3P* -7.843038812 Ry :3P 002: 3P -7.528790924 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.861 0.000 0.000 44.861 :1S 003: 1S -91.802677529 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059479 0.000000 14883.187917 14889.247395 :RTO002: 2 27.393460 0.000000 31233.449696 31260.843156 :RTO003: 3 71.056610 0.000000 1081.934069 1152.990679 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244574 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232144 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784255 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280782 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231463 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783725 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000638 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000481 :DIS : CHARGE DISTANCE ( 0.0001340 for atom 1 spin 1) 0.0000819 :BIG check (qbig,qrms,qtot) 0.447D-04 0.637D-04 0.819D-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 5.42150 DISTAN 0.0001239 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0002539 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 1.0150 Expected 0.0302 Next 0.0105 All 0.9993 :INFO : Bounds 0.893D-01 0.200D+00 0.952D+01 0.893D-01 :DIRM : MEMORY 8/8 RESCALE 4.538 RED 1.015 PRED 0.030 NEXT 0.010 :INFO : DMIXM and Projections 0.893D-01 0.105D-01 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.214D-03 ANGLE= 56.6 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.114D-02 ANGLE= 105.2 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231501 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.492 0.000 0.000 16.492 partial forces :FOR003: 3.ATOM 89.097 0.000 0.000 -89.097 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.492 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.097 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.492000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.097000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE322:322. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.17790 *10**21 V / m**2 V20 TOT/SRF= 0.15407 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08895 0.00000 0.00000 -0.08895 0.00000 0.00000 0.00000 -0.08895 0.00000 0.00000 -0.08895 0.00000 0.00000 0.00000 0.17790 0.00000 0.00000 0.17790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16878 *10**21 V / m**2 V20 TOT/SRF= -1.87822 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08439 0.00000 0.00000 1.08439 0.00000 0.00000 0.00000 1.08439 0.00000 0.00000 1.08439 0.00000 0.00000 0.00000 -2.16878 0.00000 0.00000 -2.16878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12095 *10**21 V / m**2 V20 TOT/SRF= -0.97077 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56047 0.00000 0.00000 0.56047 0.00000 0.00000 0.00000 0.56047 0.00000 0.00000 0.56047 0.00000 0.00000 0.00000 -1.12095 0.00000 0.00000 -1.12095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.114 0.000 0.000 101.114 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.935 0.000 0.000 -133.935 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125476E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234032E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234032E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882753E-02 :DEN : DENSITY INTEGRALS = -6085.441481 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52152 -0.54926 v5,v5c,v5x -1.21395 -0.45917 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991819 -5.0991471 -3.5000364 -3.5000364 -3.4939385 :EIG00006: -3.4939385 -3.4919961 -3.4906599 -2.6569454 -2.6569454 :EIG00011: -2.6567263 -2.6567263 -2.6544339 -2.6541406 -1.2934431 :EIG00016: -1.2932587 -1.2927667 -1.2924948 -1.2922473 -1.2922473 :EIG00021: -1.2919023 -1.2919023 -1.2913309 -1.2912746 -0.3411564 :EIG00026: -0.1913090 0.0510774 0.1604750 0.2197558 0.2197558 :EIG00031: 0.2364722 0.3188627 0.3268992 0.3268992 0.3349643 :EIG00036: 0.3936125 0.4073049 0.4073049 0.4356765 0.5386795 :EIG00041: 0.6562712 0.6798219 0.6798219 0.7232842 0.7356673 :EIG00046: 0.8018034 0.8206184 0.8206184 0.9997930 1.0035989 :EIG00051: 1.0964460 1.1740913 1.1740913 1.2265454 1.2309191 :EIG00056: 1.3162708 1.3192287 1.3192287 1.5213156 1.5213156 :EIG00061: 1.5232772 1.5232772 1.5713176 1.6142871 1.6514976 :EIG00066: 1.6514976 1.6727496 1.7211912 1.7273693 1.8539474 :EIG00071: 1.9641124 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181914 0.244090 2.00000000 :BAN00031: 31 0.222355 0.268918 2.00000000 :BAN00032: 32 0.235866 0.334342 2.00000000 :BAN00033: 33 0.265548 0.334342 2.00000000 :BAN00034: 34 0.273597 0.348344 2.00000000 :BAN00035: 35 0.287969 0.376582 2.00000000 :BAN00036: 36 0.299019 0.393617 1.93040587 :BAN00037: 37 0.338816 0.422985 1.89624667 :BAN00038: 38 0.339220 0.429727 1.87003590 :BAN00039: 39 0.369602 0.524368 0.19753383 :BAN00040: 40 0.370166 0.554686 0.10577773 :BAN00041: 41 0.439988 0.662234 0.00000000 :BAN00042: 42 0.440027 0.679850 0.00000000 :BAN00043: 43 0.601582 0.820733 0.00000000 :BAN00044: 44 0.605785 0.839680 0.00000000 :BAN00045: 45 0.631619 0.911813 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88776 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234891 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2509 0.0254 2.1569 4.3517 0.0000 1.3185 1.2554 1.2132 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0955 -3.4387 0.0151 -0.5014 0.0044 -0.6584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1791 0.4130 0.2130 6.2358 0.3249 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.123439 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6354 -0.2161 0.0757 -0.2023 9.9194 -1.2920 0.0002 -2.0372 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3670 0.1373 1.0575 0.2171 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.171105 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878427 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6364 0.0087 -0.2616 0.0015 -0.4333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2421 0.1890 0.3358 0.2220 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118597 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305439937 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3419201562 = 26.1851590978 sum_i Sigma_oo(i)*n(i)/2= 81.9901539875 *n/2= 81.9698166351 :EORB -0.680288294444 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397183997 Ry :2S 001: 2S -59.323596986 Ry :2PP001: 2P* -51.025620635 Ry :2P 001: 2P -50.108213284 Ry :3S 001: 3S -5.989260081 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.711 0.000 0.000 -84.711 :1S 002: 1S -804.518787786 Ry :2S 002: 2S -99.917605118 Ry :2PP002: 2P* -88.775913776 Ry :2P 002: 2P -86.433381583 Ry :3S 002: 3S -11.515500337 Ry :3PP002: 3P* -7.843032595 Ry :3P 002: 3P -7.528784730 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.849 0.000 0.000 44.849 :1S 003: 1S -91.802669664 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059508 0.000000 14883.187868 14889.247376 :RTO002: 2 27.393414 0.000000 31233.449713 31260.843127 :RTO003: 3 71.056526 0.000000 1081.934044 1152.990570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244710 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342612 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232109 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784271 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231501 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000610 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000571 :DIS : CHARGE DISTANCE ( 0.0001291 for atom 1 spin 1) 0.0000824 :BIG check (qbig,qrms,qtot) 0.430D-04 0.628D-04 0.824D-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 5.42155 DISTAN 0.0001191 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0002551 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 0.9832 Expected 0.0105 Next 0.0105 All 1.0032 :INFO : Bounds 0.890D-01 0.200D+00 0.952D+01 0.890D-01 :DIRM : MEMORY 8/8 RESCALE 4.480 RED 0.983 PRED 0.010 NEXT 0.011 :INFO : DMIXM and Projections 0.890D-01 0.105D-01 :DIRP : |BROYD|= 0.684D-06 |PRATT|= 0.203D-03 ANGLE= 134.0 DEGREES :DIRB : |BROYD|= 0.302D-05 |PRATT|= 0.114D-02 ANGLE= 160.7 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231501 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.403 0.000 0.000 16.403 partial forces :FOR003: 3.ATOM 89.086 0.000 0.000 -89.086 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.403 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.086 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.403000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.086000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE323:323. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.17790 *10**21 V / m**2 V20 TOT/SRF= 0.15407 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08895 0.00000 0.00000 -0.08895 0.00000 0.00000 0.00000 -0.08895 0.00000 0.00000 -0.08895 0.00000 0.00000 0.00000 0.17790 0.00000 0.00000 0.17790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16877 *10**21 V / m**2 V20 TOT/SRF= -1.87821 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08439 0.00000 0.00000 1.08439 0.00000 0.00000 0.00000 1.08439 0.00000 0.00000 1.08439 0.00000 0.00000 0.00000 -2.16877 0.00000 0.00000 -2.16877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12095 *10**21 V / m**2 V20 TOT/SRF= -0.97077 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56047 0.00000 0.00000 0.56047 0.00000 0.00000 0.00000 0.56047 0.00000 0.00000 0.56047 0.00000 0.00000 0.00000 -1.12095 0.00000 0.00000 -1.12095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.114 0.000 0.000 101.114 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.935 0.000 0.000 -133.935 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125476E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234036E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234036E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882753E-02 :DEN : DENSITY INTEGRALS = -6085.441481 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52152 -0.54926 v5,v5c,v5x -1.21395 -0.45917 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991819 -5.0991471 -3.5000364 -3.5000364 -3.4939385 :EIG00006: -3.4939385 -3.4919961 -3.4906599 -2.6569454 -2.6569454 :EIG00011: -2.6567263 -2.6567263 -2.6544339 -2.6541406 -1.2934431 :EIG00016: -1.2932587 -1.2927667 -1.2924948 -1.2922473 -1.2922473 :EIG00021: -1.2919023 -1.2919023 -1.2913309 -1.2912746 -0.3411565 :EIG00026: -0.1913090 0.0510774 0.1604750 0.2197558 0.2197558 :EIG00031: 0.2364722 0.3188627 0.3268991 0.3268991 0.3349643 :EIG00036: 0.3936125 0.4073049 0.4073049 0.4356765 0.5386795 :EIG00041: 0.6562712 0.6798219 0.6798219 0.7232842 0.7356673 :EIG00046: 0.8018034 0.8206184 0.8206184 0.9997930 1.0035989 :EIG00051: 1.0964460 1.1740913 1.1740913 1.2265454 1.2309191 :EIG00056: 1.3162708 1.3192287 1.3192287 1.5213156 1.5213156 :EIG00061: 1.5232772 1.5232772 1.5713176 1.6142871 1.6514975 :EIG00066: 1.6514975 1.6727496 1.7211912 1.7273693 1.8539474 :EIG00071: 1.9641124 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181914 0.244090 2.00000000 :BAN00031: 31 0.222355 0.268918 2.00000000 :BAN00032: 32 0.235866 0.334342 2.00000000 :BAN00033: 33 0.265548 0.334342 2.00000000 :BAN00034: 34 0.273597 0.348344 2.00000000 :BAN00035: 35 0.287969 0.376582 2.00000000 :BAN00036: 36 0.299019 0.393617 1.93040587 :BAN00037: 37 0.338816 0.422985 1.89624666 :BAN00038: 38 0.339220 0.429727 1.87003587 :BAN00039: 39 0.369602 0.524368 0.19753386 :BAN00040: 40 0.370166 0.554686 0.10577774 :BAN00041: 41 0.439988 0.662234 0.00000000 :BAN00042: 42 0.440027 0.679850 0.00000000 :BAN00043: 43 0.601582 0.820733 0.00000000 :BAN00044: 44 0.605785 0.839680 0.00000000 :BAN00045: 45 0.631619 0.911813 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88776 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2509 0.0254 2.1569 4.3517 0.0000 1.3185 1.2554 1.2132 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0955 -3.4387 0.0151 -0.5014 0.0044 -0.6584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1791 0.4130 0.2130 6.2358 0.3249 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.123434 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6354 -0.2161 0.0757 -0.2023 9.9194 -1.2920 0.0002 -2.0372 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3670 0.1373 1.0575 0.2171 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.171105 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878427 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6364 0.0087 -0.2616 0.0015 -0.4333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2421 0.1890 0.3358 0.2220 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118597 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999998 :SUM : SUM OF EIGENVALUES = -114.305440440 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3419201562 = 26.1851590978 sum_i Sigma_oo(i)*n(i)/2= 81.9901539875 *n/2= 81.9698166351 :EORB -0.680288294444 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397184012 Ry :2S 001: 2S -59.323596985 Ry :2PP001: 2P* -51.025620636 Ry :2P 001: 2P -50.108213285 Ry :3S 001: 3S -5.989260075 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.710 0.000 0.000 -84.710 :1S 002: 1S -804.518787775 Ry :2S 002: 2S -99.917605109 Ry :2PP002: 2P* -88.775913768 Ry :2P 002: 2P -86.433381574 Ry :3S 002: 3S -11.515500332 Ry :3PP002: 3P* -7.843032589 Ry :3P 002: 3P -7.528784724 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.849 0.000 0.000 44.849 :1S 003: 1S -91.802669664 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059508 0.000000 14883.187867 14889.247375 :RTO002: 2 27.393413 0.000000 31233.449716 31260.843129 :RTO003: 3 71.056526 0.000000 1081.934044 1152.990570 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342606 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232109 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784271 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231501 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000610 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000571 :DIS : CHARGE DISTANCE ( 0.0001294 for atom 1 spin 1) 0.0000825 :BIG check (qbig,qrms,qtot) 0.431D-04 0.629D-04 0.825D-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 5.42155 DISTAN 0.0001192 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0002552 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 1.0003 Expected 0.0105 Next 0.0109 All 1.0003 :INFO : Bounds 0.890D-01 0.200D+00 0.913D+01 0.890D-01 :DIRM : MEMORY 8/8 RESCALE 4.423 RED 1.000 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.890D-01 0.109D-01 :DIRP : |BROYD|= 0.141D-04 |PRATT|= 0.200D-03 ANGLE= 46.3 DEGREES :DIRB : |BROYD|= 0.372D-04 |PRATT|= 0.114D-02 ANGLE= 41.2 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231497 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783629 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.404 0.000 0.000 16.404 partial forces :FOR003: 3.ATOM 89.086 0.000 0.000 -89.086 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.404 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.086 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.404000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.086000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE324:324. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.17791 *10**21 V / m**2 V20 TOT/SRF= 0.15408 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08896 0.00000 0.00000 -0.08896 0.00000 0.00000 0.00000 -0.08896 0.00000 0.00000 -0.08896 0.00000 0.00000 0.00000 0.17791 0.00000 0.00000 0.17791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16900 *10**21 V / m**2 V20 TOT/SRF= -1.87840 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08450 0.00000 0.00000 1.08450 0.00000 0.00000 0.00000 1.08450 0.00000 0.00000 1.08450 0.00000 0.00000 0.00000 -2.16900 0.00000 0.00000 -2.16900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12095 *10**21 V / m**2 V20 TOT/SRF= -0.97077 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56048 0.00000 0.00000 0.56048 0.00000 0.00000 0.00000 0.56048 0.00000 0.00000 0.56048 0.00000 0.00000 0.00000 -1.12095 0.00000 0.00000 -1.12095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.083 0.000 0.000 101.083 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.929 0.000 0.000 -133.929 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125468E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125468E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234004E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234004E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882760E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882760E-02 :DEN : DENSITY INTEGRALS = -6085.441498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52152 -0.54926 v5,v5c,v5x -1.21395 -0.45917 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991824 -5.0991476 -3.5000356 -3.5000356 -3.4939377 :EIG00006: -3.4939377 -3.4919957 -3.4906595 -2.6569459 -2.6569459 :EIG00011: -2.6567268 -2.6567268 -2.6544345 -2.6541412 -1.2934433 :EIG00016: -1.2932589 -1.2927668 -1.2924950 -1.2922474 -1.2922474 :EIG00021: -1.2919025 -1.2919025 -1.2913311 -1.2912747 -0.3411565 :EIG00026: -0.1913090 0.0510775 0.1604751 0.2197561 0.2197561 :EIG00031: 0.2364727 0.3188631 0.3268994 0.3268994 0.3349646 :EIG00036: 0.3936131 0.4073050 0.4073050 0.4356772 0.5386797 :EIG00041: 0.6562711 0.6798221 0.6798221 0.7232844 0.7356673 :EIG00046: 0.8018034 0.8206186 0.8206186 0.9997931 1.0035991 :EIG00051: 1.0964462 1.1740913 1.1740913 1.2265456 1.2309192 :EIG00056: 1.3162708 1.3192288 1.3192288 1.5213156 1.5213156 :EIG00061: 1.5232774 1.5232774 1.5713176 1.6142869 1.6514977 :EIG00066: 1.6514977 1.6727497 1.7211914 1.7273691 1.8539475 :EIG00071: 1.9641126 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181914 0.244090 2.00000000 :BAN00031: 31 0.222355 0.268919 2.00000000 :BAN00032: 32 0.235866 0.334342 2.00000000 :BAN00033: 33 0.265548 0.334342 2.00000000 :BAN00034: 34 0.273597 0.348345 2.00000000 :BAN00035: 35 0.287970 0.376582 2.00000000 :BAN00036: 36 0.299019 0.393617 1.93040595 :BAN00037: 37 0.338816 0.422985 1.89624623 :BAN00038: 38 0.339221 0.429727 1.87003517 :BAN00039: 39 0.369603 0.524368 0.19753444 :BAN00040: 40 0.370167 0.554687 0.10577821 :BAN00041: 41 0.439988 0.662234 0.00000000 :BAN00042: 42 0.440027 0.679850 0.00000000 :BAN00043: 43 0.601582 0.820733 0.00000000 :BAN00044: 44 0.605785 0.839680 0.00000000 :BAN00045: 45 0.631620 0.911813 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88776 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234888 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2509 0.0254 2.1569 4.3517 0.0000 1.3185 1.2554 1.2132 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0955 -3.4387 0.0151 -0.5014 0.0044 -0.6584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1791 0.4130 0.2130 6.2358 0.3249 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.123351 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6354 -0.2161 0.0757 -0.2023 9.9194 -1.2920 0.0002 -2.0372 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3670 0.1373 1.0575 0.2171 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.171099 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878428 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6364 0.0087 -0.2616 0.0015 -0.4333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2421 0.1890 0.3358 0.2220 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118598 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305437679 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3419201562 = 26.1851590978 sum_i Sigma_oo(i)*n(i)/2= 81.9901539875 *n/2= 81.9698166351 :EORB -0.680288294444 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397182403 Ry :2S 001: 2S -59.323595694 Ry :2PP001: 2P* -51.025619299 Ry :2P 001: 2P -50.108211952 Ry :3S 001: 3S -5.989259418 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.690 0.000 0.000 -84.690 :1S 002: 1S -804.518788253 Ry :2S 002: 2S -99.917605406 Ry :2PP002: 2P* -88.775914090 Ry :2P 002: 2P -86.433381893 Ry :3S 002: 3S -11.515500493 Ry :3PP002: 3P* -7.843032752 Ry :3P 002: 3P -7.528784885 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.847 0.000 0.000 44.847 :1S 003: 1S -91.802670927 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059510 0.000000 14883.187870 14889.247379 :RTO002: 2 27.393420 0.000000 31233.449703 31260.843122 :RTO003: 3 71.056549 0.000000 1081.934044 1152.990594 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232120 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784275 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344456 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231497 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783629 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001311 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000624 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000580 :DIS : CHARGE DISTANCE ( 0.0001311 for atom 1 spin 1) 0.0000838 :BIG check (qbig,qrms,qtot) 0.437D-04 0.638D-04 0.838D-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 5.42155 DISTAN 0.0001186 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0002546 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 0.9967 Expected 0.0109 Next 0.0108 All 0.9979 :INFO : Bounds 0.892D-01 0.200D+00 0.927D+01 0.892D-01 :DIRM : MEMORY 8/8 RESCALE 4.395 RED 0.997 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.892D-01 0.108D-01 :DIRP : |BROYD|= 0.125D-04 |PRATT|= 0.198D-03 ANGLE= 57.2 DEGREES :DIRB : |BROYD|= 0.362D-04 |PRATT|= 0.114D-02 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280858 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344454 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231496 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426929 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.393 0.000 0.000 16.393 partial forces :FOR003: 3.ATOM 89.082 0.000 0.000 -89.082 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.393 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.082 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.393000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.082000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE325:325. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.17802 *10**21 V / m**2 V20 TOT/SRF= 0.15417 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08901 0.00000 0.00000 -0.08901 0.00000 0.00000 0.00000 -0.08901 0.00000 0.00000 -0.08901 0.00000 0.00000 0.00000 0.17802 0.00000 0.00000 0.17802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16913 *10**21 V / m**2 V20 TOT/SRF= -1.87852 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08456 0.00000 0.00000 1.08456 0.00000 0.00000 0.00000 1.08456 0.00000 0.00000 1.08456 0.00000 0.00000 0.00000 -2.16913 0.00000 0.00000 -2.16913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12096 *10**21 V / m**2 V20 TOT/SRF= -0.97078 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56048 0.00000 0.00000 0.56048 0.00000 0.00000 0.00000 0.56048 0.00000 0.00000 0.56048 0.00000 0.00000 0.00000 -1.12096 0.00000 0.00000 -1.12096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.104 0.000 0.000 101.104 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.936 0.000 0.000 -133.936 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233980E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233980E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882759E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882759E-02 :DEN : DENSITY INTEGRALS = -6085.441482 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52152 -0.54926 v5,v5c,v5x -1.21395 -0.45917 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991819 -5.0991472 -3.5000360 -3.5000360 -3.4939381 :EIG00006: -3.4939381 -3.4919967 -3.4906605 -2.6569454 -2.6569454 :EIG00011: -2.6567263 -2.6567263 -2.6544339 -2.6541406 -1.2934430 :EIG00016: -1.2932586 -1.2927666 -1.2924947 -1.2922471 -1.2922471 :EIG00021: -1.2919022 -1.2919022 -1.2913308 -1.2912744 -0.3411562 :EIG00026: -0.1913087 0.0510775 0.1604754 0.2197560 0.2197560 :EIG00031: 0.2364728 0.3188626 0.3268993 0.3268993 0.3349642 :EIG00036: 0.3936129 0.4073051 0.4073051 0.4356771 0.5386796 :EIG00041: 0.6562713 0.6798220 0.6798220 0.7232842 0.7356674 :EIG00046: 0.8018036 0.8206186 0.8206186 0.9997931 1.0035990 :EIG00051: 1.0964462 1.1740916 1.1740916 1.2265455 1.2309191 :EIG00056: 1.3162711 1.3192289 1.3192289 1.5213158 1.5213158 :EIG00061: 1.5232773 1.5232773 1.5713176 1.6142873 1.6514977 :EIG00066: 1.6514977 1.6727497 1.7211915 1.7273695 1.8539474 :EIG00071: 1.9641127 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181914 0.244090 2.00000000 :BAN00031: 31 0.222355 0.268918 2.00000000 :BAN00032: 32 0.235866 0.334342 2.00000000 :BAN00033: 33 0.265548 0.334342 2.00000000 :BAN00034: 34 0.273597 0.348344 2.00000000 :BAN00035: 35 0.287969 0.376582 2.00000000 :BAN00036: 36 0.299019 0.393617 1.93040583 :BAN00037: 37 0.338816 0.422985 1.89624588 :BAN00038: 38 0.339221 0.429727 1.87003440 :BAN00039: 39 0.369602 0.524368 0.19753585 :BAN00040: 40 0.370166 0.554687 0.10577804 :BAN00041: 41 0.439988 0.662235 0.00000000 :BAN00042: 42 0.440027 0.679850 0.00000000 :BAN00043: 43 0.601582 0.820733 0.00000000 :BAN00044: 44 0.605785 0.839681 0.00000000 :BAN00045: 45 0.631619 0.911813 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88776 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234891 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2509 0.0254 2.1569 4.3517 0.0000 1.3185 1.2554 1.2132 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0955 -3.4387 0.0151 -0.5014 0.0044 -0.6584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1791 0.4130 0.2130 6.2358 0.3249 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.123146 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6354 -0.2161 0.0757 -0.2023 9.9194 -1.2920 0.0002 -2.0372 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3670 0.1373 1.0575 0.2171 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.171106 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878427 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6364 0.0087 -0.2616 0.0015 -0.4333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2421 0.1890 0.3358 0.2220 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118597 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305429879 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3419201562 = 26.1851590978 sum_i Sigma_oo(i)*n(i)/2= 81.9901539875 *n/2= 81.9698166351 :EORB -0.680288294444 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397184333 Ry :2S 001: 2S -59.323597492 Ry :2PP001: 2P* -51.025621132 Ry :2P 001: 2P -50.108213781 Ry :3S 001: 3S -5.989260064 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.701 0.000 0.000 -84.701 :1S 002: 1S -804.518788277 Ry :2S 002: 2S -99.917605257 Ry :2PP002: 2P* -88.775913965 Ry :2P 002: 2P -86.433381765 Ry :3S 002: 3S -11.515500209 Ry :3PP002: 3P* -7.843032468 Ry :3P 002: 3P -7.528784601 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.847 0.000 0.000 44.847 :1S 003: 1S -91.802668917 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059504 0.000000 14883.187890 14889.247394 :RTO002: 2 27.393415 0.000000 31233.449728 31260.843142 :RTO003: 3 71.056525 0.000000 1081.934040 1152.990566 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244707 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342612 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232107 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784274 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280858 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344454 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231496 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000614 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000587 :DIS : CHARGE DISTANCE ( 0.0001299 for atom 1 spin 1) 0.0000833 :BIG check (qbig,qrms,qtot) 0.433D-04 0.634D-04 0.833D-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 5.42156 DISTAN 0.0001183 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0002543 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 0.9982 Expected 0.0108 Next 0.0110 All 0.9987 :INFO : Bounds 0.893D-01 0.200D+00 0.905D+01 0.893D-01 :DIRM : MEMORY 8/8 RESCALE 4.478 RED 0.998 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.893D-01 0.110D-01 :DIRP : |BROYD|= 0.184D-04 |PRATT|= 0.202D-03 ANGLE= 90.1 DEGREES :DIRB : |BROYD|= 0.795D-04 |PRATT|= 0.114D-02 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231500 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783640 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.403 0.000 0.000 16.403 partial forces :FOR003: 3.ATOM 89.089 0.000 0.000 -89.089 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.403 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.089 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.403000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.089000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE326:326. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.17800 *10**21 V / m**2 V20 TOT/SRF= 0.15415 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08900 0.00000 0.00000 -0.08900 0.00000 0.00000 0.00000 -0.08900 0.00000 0.00000 -0.08900 0.00000 0.00000 0.00000 0.17800 0.00000 0.00000 0.17800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16901 *10**21 V / m**2 V20 TOT/SRF= -1.87842 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08451 0.00000 0.00000 1.08451 0.00000 0.00000 0.00000 1.08451 0.00000 0.00000 1.08451 0.00000 0.00000 0.00000 -2.16901 0.00000 0.00000 -2.16901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12097 *10**21 V / m**2 V20 TOT/SRF= -0.97079 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56049 0.00000 0.00000 0.56049 0.00000 0.00000 0.00000 0.56049 0.00000 0.00000 0.56049 0.00000 0.00000 0.00000 -1.12097 0.00000 0.00000 -1.12097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.097 0.000 0.000 101.097 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.928 0.000 0.000 -133.928 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125474E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125474E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882770E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882770E-02 :DEN : DENSITY INTEGRALS = -6085.441498 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52152 -0.54926 v5,v5c,v5x -1.21395 -0.45917 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991818 -5.0991471 -3.5000362 -3.5000362 -3.4939383 :EIG00006: -3.4939383 -3.4919962 -3.4906600 -2.6569454 -2.6569454 :EIG00011: -2.6567263 -2.6567263 -2.6544339 -2.6541406 -1.2934433 :EIG00016: -1.2932589 -1.2927669 -1.2924950 -1.2922475 -1.2922475 :EIG00021: -1.2919025 -1.2919025 -1.2913311 -1.2912747 -0.3411566 :EIG00026: -0.1913091 0.0510774 0.1604747 0.2197557 0.2197557 :EIG00031: 0.2364723 0.3188627 0.3268990 0.3268990 0.3349643 :EIG00036: 0.3936124 0.4073048 0.4073048 0.4356768 0.5386797 :EIG00041: 0.6562711 0.6798219 0.6798219 0.7232843 0.7356671 :EIG00046: 0.8018034 0.8206185 0.8206185 0.9997930 1.0035990 :EIG00051: 1.0964461 1.1740912 1.1740912 1.2265456 1.2309192 :EIG00056: 1.3162708 1.3192287 1.3192287 1.5213156 1.5213156 :EIG00061: 1.5232773 1.5232773 1.5713176 1.6142869 1.6514976 :EIG00066: 1.6514976 1.6727496 1.7211913 1.7273691 1.8539474 :EIG00071: 1.9641125 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181913 0.244090 2.00000000 :BAN00031: 31 0.222355 0.268918 2.00000000 :BAN00032: 32 0.235865 0.334341 2.00000000 :BAN00033: 33 0.265548 0.334341 2.00000000 :BAN00034: 34 0.273597 0.348344 2.00000000 :BAN00035: 35 0.287969 0.376582 2.00000000 :BAN00036: 36 0.299019 0.393617 1.93040600 :BAN00037: 37 0.338816 0.422985 1.89624680 :BAN00038: 38 0.339220 0.429726 1.87003604 :BAN00039: 39 0.369602 0.524368 0.19753348 :BAN00040: 40 0.370166 0.554686 0.10577768 :BAN00041: 41 0.439988 0.662234 0.00000000 :BAN00042: 42 0.440027 0.679850 0.00000000 :BAN00043: 43 0.601582 0.820733 0.00000000 :BAN00044: 44 0.605785 0.839680 0.00000000 :BAN00045: 45 0.631619 0.911813 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88776 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234892 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2509 0.0254 2.1569 4.3517 0.0000 1.3185 1.2554 1.2132 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0955 -3.4387 0.0151 -0.5014 0.0044 -0.6584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1791 0.4130 0.2130 6.2358 0.3249 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.123382 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6354 -0.2161 0.0758 -0.2023 9.9194 -1.2920 0.0002 -2.0372 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3670 0.1373 1.0575 0.2171 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.171100 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878427 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6364 0.0087 -0.2616 0.0015 -0.4333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2421 0.1890 0.3358 0.2220 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118598 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305443974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3419201562 = 26.1851590978 sum_i Sigma_oo(i)*n(i)/2= 81.9901539875 *n/2= 81.9698166351 :EORB -0.680288294444 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397182094 Ry :2S 001: 2S -59.323595720 Ry :2PP001: 2P* -51.025619274 Ry :2P 001: 2P -50.108211932 Ry :3S 001: 3S -5.989259966 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.698 0.000 0.000 -84.698 :1S 002: 1S -804.518787969 Ry :2S 002: 2S -99.917605279 Ry :2PP002: 2P* -88.775913940 Ry :2P 002: 2P -86.433381747 Ry :3S 002: 3S -11.515500519 Ry :3PP002: 3P* -7.843032776 Ry :3P 002: 3P -7.528784912 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.846 0.000 0.000 44.846 :1S 003: 1S -91.802670245 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059511 0.000000 14883.187857 14889.247367 :RTO002: 2 27.393416 0.000000 31233.449654 31260.843070 :RTO003: 3 71.056525 0.000000 1081.934045 1152.990569 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342617 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784266 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231500 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783640 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000612 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0001277 for atom 1 spin 1) 0.0000817 :BIG check (qbig,qrms,qtot) 0.426D-04 0.622D-04 0.817D-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 5.42155 DISTAN 0.0001182 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0002528 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 0.9966 Expected 0.0110 Next 0.0113 All 0.9941 :INFO : Bounds 0.898D-01 0.200D+00 0.882D+01 0.898D-01 :DIRM : MEMORY 8/8 RESCALE 4.498 RED 0.997 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.898D-01 0.113D-01 :DIRP : |BROYD|= 0.177D-04 |PRATT|= 0.204D-03 ANGLE= 135.1 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.114D-02 ANGLE= 166.9 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344451 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231499 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783631 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.399 0.000 0.000 16.399 partial forces :FOR003: 3.ATOM 89.082 0.000 0.000 -89.082 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.399 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.082 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.399000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.082000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE327:327. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.17807 *10**21 V / m**2 V20 TOT/SRF= 0.15421 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08903 0.00000 0.00000 -0.08903 0.00000 0.00000 0.00000 -0.08903 0.00000 0.00000 -0.08903 0.00000 0.00000 0.00000 0.17807 0.00000 0.00000 0.17807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16884 *10**21 V / m**2 V20 TOT/SRF= -1.87827 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08442 0.00000 0.00000 1.08442 0.00000 0.00000 0.00000 1.08442 0.00000 0.00000 1.08442 0.00000 0.00000 0.00000 -2.16884 0.00000 0.00000 -2.16884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12095 *10**21 V / m**2 V20 TOT/SRF= -0.97077 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56047 0.00000 0.00000 0.56047 0.00000 0.00000 0.00000 0.56047 0.00000 0.00000 0.56047 0.00000 0.00000 0.00000 -1.12095 0.00000 0.00000 -1.12095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.099 0.000 0.000 101.099 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.933 0.000 0.000 -133.933 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125470E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234029E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234029E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882753E-02 :DEN : DENSITY INTEGRALS = -6085.441500 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52152 -0.54926 v5,v5c,v5x -1.21395 -0.45917 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991820 -5.0991472 -3.5000357 -3.5000357 -3.4939378 :EIG00006: -3.4939378 -3.4919964 -3.4906602 -2.6569455 -2.6569455 :EIG00011: -2.6567264 -2.6567264 -2.6544341 -2.6541408 -1.2934431 :EIG00016: -1.2932587 -1.2927667 -1.2924948 -1.2922473 -1.2922473 :EIG00021: -1.2919024 -1.2919024 -1.2913310 -1.2912746 -0.3411565 :EIG00026: -0.1913089 0.0510775 0.1604752 0.2197559 0.2197559 :EIG00031: 0.2364727 0.3188627 0.3268992 0.3268992 0.3349642 :EIG00036: 0.3936131 0.4073049 0.4073049 0.4356772 0.5386796 :EIG00041: 0.6562712 0.6798220 0.6798220 0.7232842 0.7356674 :EIG00046: 0.8018033 0.8206186 0.8206186 0.9997931 1.0035990 :EIG00051: 1.0964461 1.1740913 1.1740913 1.2265455 1.2309192 :EIG00056: 1.3162708 1.3192288 1.3192288 1.5213157 1.5213157 :EIG00061: 1.5232773 1.5232773 1.5713176 1.6142870 1.6514976 :EIG00066: 1.6514976 1.6727496 1.7211914 1.7273692 1.8539474 :EIG00071: 1.9641126 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181914 0.244090 2.00000000 :BAN00031: 31 0.222355 0.268918 2.00000000 :BAN00032: 32 0.235866 0.334342 2.00000000 :BAN00033: 33 0.265548 0.334342 2.00000000 :BAN00034: 34 0.273597 0.348344 2.00000000 :BAN00035: 35 0.287969 0.376582 2.00000000 :BAN00036: 36 0.299019 0.393617 1.93040588 :BAN00037: 37 0.338816 0.422985 1.89624582 :BAN00038: 38 0.339221 0.429727 1.87003435 :BAN00039: 39 0.369602 0.524368 0.19753576 :BAN00040: 40 0.370166 0.554687 0.10577820 :BAN00041: 41 0.439988 0.662234 0.00000000 :BAN00042: 42 0.440027 0.679850 0.00000000 :BAN00043: 43 0.601582 0.820733 0.00000000 :BAN00044: 44 0.605785 0.839680 0.00000000 :BAN00045: 45 0.631619 0.911813 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88776 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2509 0.0254 2.1569 4.3517 0.0000 1.3185 1.2554 1.2132 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0955 -3.4387 0.0151 -0.5014 0.0044 -0.6584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1791 0.4130 0.2130 6.2358 0.3249 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.123167 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6354 -0.2161 0.0757 -0.2023 9.9194 -1.2920 0.0002 -2.0372 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3670 0.1373 1.0575 0.2171 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.171102 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878427 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6364 0.0087 -0.2616 0.0015 -0.4333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2421 0.1890 0.3358 0.2220 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118597 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305435283 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3419201562 = 26.1851590978 sum_i Sigma_oo(i)*n(i)/2= 81.9901539875 *n/2= 81.9698166351 :EORB -0.680288294444 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397182840 Ry :2S 001: 2S -59.323596167 Ry :2PP001: 2P* -51.025619771 Ry :2P 001: 2P -50.108212424 Ry :3S 001: 3S -5.989259735 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.701 0.000 0.000 -84.701 :1S 002: 1S -804.518788039 Ry :2S 002: 2S -99.917605255 Ry :2PP002: 2P* -88.775913930 Ry :2P 002: 2P -86.433381735 Ry :3S 002: 3S -11.515500381 Ry :3PP002: 3P* -7.843032638 Ry :3P 002: 3P -7.528784772 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.848 0.000 0.000 44.848 :1S 003: 1S -91.802669926 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059509 0.000000 14883.187863 14889.247372 :RTO002: 2 27.393416 0.000000 31233.449716 31260.843131 :RTO003: 3 71.056531 0.000000 1081.934044 1152.990576 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244723 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232113 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784272 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344451 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231499 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783631 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000615 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000575 :DIS : CHARGE DISTANCE ( 0.0001296 for atom 1 spin 1) 0.0000829 :BIG check (qbig,qrms,qtot) 0.432D-04 0.631D-04 0.829D-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 5.42155 DISTAN 0.0001190 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0002549 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 1.0074 Expected 0.0113 Next 0.0086 All 1.0084 :INFO : Bounds 0.891D-01 0.200D+00 0.116D+02 0.891D-01 :DIRM : MEMORY 8/8 RESCALE 4.530 RED 1.007 PRED 0.011 NEXT 0.009 :INFO : DMIXM and Projections 0.891D-01 0.862D-02 :DIRP : |BROYD|= 0.424D-04 |PRATT|= 0.205D-03 ANGLE= 46.8 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.114D-02 ANGLE= 12.5 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344432 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231501 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.398 0.000 0.000 16.398 partial forces :FOR003: 3.ATOM 89.085 0.000 0.000 -89.085 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.398 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.085 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.398000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.085000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE328:328. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.17769 *10**21 V / m**2 V20 TOT/SRF= 0.15389 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08885 0.00000 0.00000 -0.08885 0.00000 0.00000 0.00000 -0.08885 0.00000 0.00000 -0.08885 0.00000 0.00000 0.00000 0.17769 0.00000 0.00000 0.17769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.16923 *10**21 V / m**2 V20 TOT/SRF= -1.87861 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08461 0.00000 0.00000 1.08461 0.00000 0.00000 0.00000 1.08461 0.00000 0.00000 1.08461 0.00000 0.00000 0.00000 -2.16923 0.00000 0.00000 -2.16923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12101 *10**21 V / m**2 V20 TOT/SRF= -0.97082 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56051 0.00000 0.00000 0.56051 0.00000 0.00000 0.00000 0.56051 0.00000 0.00000 0.56051 0.00000 0.00000 0.00000 -1.12101 0.00000 0.00000 -1.12101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.164 0.000 0.000 101.164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.937 0.000 0.000 -133.937 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125482E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233786E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233786E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882792E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882792E-02 :DEN : DENSITY INTEGRALS = -6085.441474 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52152 -0.54926 v5,v5c,v5x -1.21395 -0.45917 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991815 -5.0991467 -3.5000371 -3.5000371 -3.4939392 :EIG00006: -3.4939392 -3.4919952 -3.4906590 -2.6569451 -2.6569451 :EIG00011: -2.6567260 -2.6567260 -2.6544334 -2.6541401 -1.2934435 :EIG00016: -1.2932591 -1.2927671 -1.2924952 -1.2922476 -1.2922476 :EIG00021: -1.2919027 -1.2919027 -1.2913312 -1.2912748 -0.3411564 :EIG00026: -0.1913090 0.0510772 0.1604746 0.2197562 0.2197562 :EIG00031: 0.2364720 0.3188632 0.3268994 0.3268994 0.3349650 :EIG00036: 0.3936114 0.4073051 0.4073051 0.4356760 0.5386792 :EIG00041: 0.6562712 0.6798217 0.6798217 0.7232842 0.7356668 :EIG00046: 0.8018037 0.8206181 0.8206181 0.9997930 1.0035987 :EIG00051: 1.0964460 1.1740916 1.1740916 1.2265450 1.2309188 :EIG00056: 1.3162709 1.3192286 1.3192286 1.5213157 1.5213157 :EIG00061: 1.5232767 1.5232767 1.5713173 1.6142876 1.6514975 :EIG00066: 1.6514975 1.6727497 1.7211912 1.7273698 1.8539471 :EIG00071: 1.9641123 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181914 0.244090 2.00000000 :BAN00031: 31 0.222355 0.268918 2.00000000 :BAN00032: 32 0.235866 0.334342 2.00000000 :BAN00033: 33 0.265548 0.334342 2.00000000 :BAN00034: 34 0.273597 0.348345 2.00000000 :BAN00035: 35 0.287969 0.376582 2.00000000 :BAN00036: 36 0.299019 0.393616 1.93040602 :BAN00037: 37 0.338816 0.422985 1.89624821 :BAN00038: 38 0.339220 0.429727 1.87003879 :BAN00039: 39 0.369602 0.524367 0.19752977 :BAN00040: 40 0.370166 0.554686 0.10577722 :BAN00041: 41 0.439988 0.662235 0.00000000 :BAN00042: 42 0.440027 0.679850 0.00000000 :BAN00043: 43 0.601582 0.820733 0.00000000 :BAN00044: 44 0.605785 0.839680 0.00000000 :BAN00045: 45 0.631619 0.911813 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88776 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2509 0.0254 2.1569 4.3517 0.0000 1.3185 1.2554 1.2132 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0955 -3.4387 0.0151 -0.5014 0.0044 -0.6584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1791 0.4130 0.2130 6.2358 0.3249 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.123997 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6354 -0.2161 0.0757 -0.2023 9.9194 -1.2920 0.0002 -2.0373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3670 0.1373 1.0575 0.2171 0.0580 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.171105 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878427 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6364 0.0087 -0.2616 0.0015 -0.4333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2421 0.1890 0.3358 0.2220 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118601 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305442476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3419201562 = 26.1851590978 sum_i Sigma_oo(i)*n(i)/2= 81.9901539875 *n/2= 81.9698166351 :EORB -0.680288294444 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397183513 Ry :2S 001: 2S -59.323596840 Ry :2PP001: 2P* -51.025620436 Ry :2P 001: 2P -50.108213090 Ry :3S 001: 3S -5.989260305 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.735 0.000 0.000 -84.735 :1S 002: 1S -804.518787824 Ry :2S 002: 2S -99.917605336 Ry :2PP002: 2P* -88.775913970 Ry :2P 002: 2P -86.433381779 Ry :3S 002: 3S -11.515500703 Ry :3PP002: 3P* -7.843032957 Ry :3P 002: 3P -7.528785093 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.847 0.000 0.000 44.847 :1S 003: 1S -91.802669395 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059502 0.000000 14883.187865 14889.247367 :RTO002: 2 27.393418 0.000000 31233.449590 31260.843009 :RTO003: 3 71.056511 0.000000 1081.934043 1152.990554 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342598 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232115 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784273 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344432 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231501 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000611 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000558 :DIS : CHARGE DISTANCE ( 0.0001290 for atom 1 spin 1) 0.0000820 :BIG check (qbig,qrms,qtot) 0.430D-04 0.626D-04 0.820D-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 5.42154 DISTAN 0.0001173 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0002499 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 0.9832 Expected 0.0086 Next 0.2329 All 0.9805 :INFO : Bounds 0.909D-01 0.200D+00 0.429D+00 0.909D-01 :DIRM : MEMORY 8/8 RESCALE 4.960 RED 0.983 PRED 0.009 NEXT 0.233 :INFO : DMIXM and Projections 0.909D-01 0.233D+00 :DIRP : |BROYD|= 0.210D-02 |PRATT|= 0.225D-03 ANGLE= 41.9 DEGREES :DIRB : |BROYD|= 0.116D-01 |PRATT|= 0.114D-02 ANGLE= 12.3 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280804 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343499 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.429 0.000 0.000 16.429 partial forces :FOR003: 3.ATOM 89.090 0.000 0.000 -89.090 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.429 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.090 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.429000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.090000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE329:329. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42254E+00 :EFG001: EFG = 0.17453 *10**21 V / m**2 V20 TOT/SRF= 0.15115 0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08726 0.00000 0.00000 -0.08726 0.00000 0.00000 0.00000 -0.08726 0.00000 0.00000 -0.08726 0.00000 0.00000 0.00000 0.17453 0.00000 0.00000 0.17453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.18583 *10**21 V / m**2 V20 TOT/SRF= -1.89298 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09291 0.00000 0.00000 1.09291 0.00000 0.00000 0.00000 1.09291 0.00000 0.00000 1.09291 0.00000 0.00000 0.00000 -2.18583 0.00000 0.00000 -2.18583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12394 *10**21 V / m**2 V20 TOT/SRF= -0.97336 -0.02400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56197 0.00000 0.00000 0.56197 0.00000 0.00000 0.00000 0.56197 0.00000 0.00000 0.56197 0.00000 0.00000 0.00000 -1.12394 0.00000 0.00000 -1.12394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.758 0.000 0.000 101.758 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.609 0.000 0.000 -133.609 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125684E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223358E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223358E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884626E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884626E-02 :DEN : DENSITY INTEGRALS = -6085.441195 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52154 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52154 -0.54928 v5,v5c,v5x -1.21399 -0.45925 -0.75474 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69815 -0.69708 v5,v5c,v5x 0.00106 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991567 -5.0991219 -3.5000831 -3.5000831 -3.4939854 :EIG00006: -3.4939854 -3.4919886 -3.4906524 -2.6569246 -2.6569246 :EIG00011: -2.6567055 -2.6567055 -2.6544061 -2.6541128 -1.2934602 :EIG00016: -1.2932758 -1.2927824 -1.2925105 -1.2922590 -1.2922590 :EIG00021: -1.2919140 -1.2919140 -1.2913401 -1.2912837 -0.3411657 :EIG00026: -0.1913174 0.0510655 0.1604292 0.2197439 0.2197439 :EIG00031: 0.2364381 0.3188632 0.3268859 0.3268859 0.3349659 :EIG00036: 0.3935453 0.4072962 0.4072962 0.4356402 0.5386833 :EIG00041: 0.6562690 0.6798137 0.6798137 0.7232863 0.7356367 :EIG00046: 0.8018119 0.8206111 0.8206111 0.9997887 1.0035938 :EIG00051: 1.0964434 1.1740887 1.1740887 1.2265462 1.2309218 :EIG00056: 1.3162732 1.3192236 1.3192236 1.5213165 1.5213165 :EIG00061: 1.5232679 1.5232679 1.5713101 1.6142839 1.6514980 :EIG00066: 1.6514980 1.6727568 1.7211868 1.7273702 1.8539425 :EIG00071: 1.9641080 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181889 0.244068 2.00000000 :BAN00031: 31 0.222346 0.268903 2.00000000 :BAN00032: 32 0.235855 0.334327 2.00000000 :BAN00033: 33 0.265533 0.334327 2.00000000 :BAN00034: 34 0.273575 0.348334 2.00000000 :BAN00035: 35 0.287954 0.376578 2.00000000 :BAN00036: 36 0.299009 0.393550 1.93041759 :BAN00037: 37 0.338783 0.422976 1.89633405 :BAN00038: 38 0.339179 0.429718 1.87018310 :BAN00039: 39 0.369586 0.524359 0.19733509 :BAN00040: 40 0.370150 0.554678 0.10573017 :BAN00041: 41 0.439976 0.662232 0.00000000 :BAN00042: 42 0.440015 0.679842 0.00000000 :BAN00043: 43 0.601578 0.820735 0.00000000 :BAN00044: 44 0.605784 0.839677 0.00000000 :BAN00045: 45 0.631610 0.911799 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88773 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235066 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2511 0.0254 2.1569 4.3517 0.0000 1.3184 1.2558 1.2133 2.4637 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2512 6.0955 -3.4387 0.0151 -0.5014 0.0044 -0.6584 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1791 0.4130 0.2130 6.2360 0.3249 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.141793 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6354 -0.2162 0.0758 -0.2023 9.9194 -1.2920 0.0002 -2.0375 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3670 0.1373 1.0574 0.2171 0.0580 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.171058 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0130 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1348 -4.7895 6.0409 -2.6363 0.0087 -0.2616 0.0015 -0.4333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2421 0.1890 0.3358 0.2220 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118646 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306150774 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3419201562 = 26.1851590978 sum_i Sigma_oo(i)*n(i)/2= 81.9901539875 *n/2= 81.9698166351 :EORB -0.680288294444 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397121243 Ry :2S 001: 2S -59.323567145 Ry :2PP001: 2P* -51.025585666 Ry :2P 001: 2P -50.108178798 Ry :3S 001: 3S -5.989288399 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.938 0.000 0.000 -84.938 :1S 002: 1S -804.518783714 Ry :2S 002: 2S -99.917609980 Ry :2PP002: 2P* -88.775917383 Ry :2P 002: 2P -86.433385338 Ry :3S 002: 3S -11.515513845 Ry :3PP002: 3P* -7.843045971 Ry :3P 002: 3P -7.528798192 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.702 0.000 0.000 44.702 :1S 003: 1S -91.802676462 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059535 0.000000 14883.187101 14889.246636 :RTO002: 2 27.393411 0.000000 31233.443796 31260.837207 :RTO003: 3 71.055560 0.000000 1081.934067 1152.989627 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242857 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231878 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280804 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343499 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000663 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000803 :DIS : CHARGE DISTANCE ( 0.0001319 for atom 1 spin 1) 0.0000928 :BIG check (qbig,qrms,qtot) 0.440D-04 0.686D-04 0.928D-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 5.42100 DISTAN 0.0000752 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000450 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 0.4705 Expected 0.2329 Next 0.9933 All 0.2099 :INFO : Bounds 0.182D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.383 RED 0.471 PRED 0.233 NEXT 0.993 :INFO : DMIXM and Projections 0.101D+00 0.993D+00 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.141D-03 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.281D-03 |PRATT|= 0.264D-03 ANGLE= 21.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343597 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231641 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.426972 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.820 0.000 0.000 16.820 partial forces :FOR003: 3.ATOM 88.907 0.000 0.000 -88.907 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.820 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.907 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.820000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.907000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE330:330. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42254E+00 :EFG001: EFG = 0.17324 *10**21 V / m**2 V20 TOT/SRF= 0.15003 0.02213 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08662 0.00000 0.00000 -0.08662 0.00000 0.00000 0.00000 -0.08662 0.00000 0.00000 -0.08662 0.00000 0.00000 0.00000 0.17324 0.00000 0.00000 0.17324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.18521 *10**21 V / m**2 V20 TOT/SRF= -1.89245 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09260 0.00000 0.00000 1.09260 0.00000 0.00000 0.00000 1.09260 0.00000 0.00000 1.09260 0.00000 0.00000 0.00000 -2.18521 0.00000 0.00000 -2.18521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12385 *10**21 V / m**2 V20 TOT/SRF= -0.97328 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56192 0.00000 0.00000 0.56192 0.00000 0.00000 0.00000 0.56192 0.00000 0.00000 0.56192 0.00000 0.00000 0.00000 -1.12385 0.00000 0.00000 -1.12385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.452 0.000 0.000 101.452 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.578 0.000 0.000 -133.578 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125402E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125402E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223733E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884534E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884534E-02 :DEN : DENSITY INTEGRALS = -6085.441695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52155 -0.45926 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02773 0.52155 -0.54928 v5,v5c,v5x -1.21400 -0.45926 -0.75474 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69814 -0.69708 v5,v5c,v5x 0.00106 0.69814 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991586 -5.0991238 -3.5000790 -3.5000790 -3.4939811 :EIG00006: -3.4939811 -3.4919824 -3.4906462 -2.6569261 -2.6569261 :EIG00011: -2.6567070 -2.6567070 -2.6544084 -2.6541151 -1.2934544 :EIG00016: -1.2932700 -1.2927769 -1.2925050 -1.2922541 -1.2922541 :EIG00021: -1.2919092 -1.2919092 -1.2913355 -1.2912791 -0.3411651 :EIG00026: -0.1913148 0.0510655 0.1604271 0.2197463 0.2197463 :EIG00031: 0.2364380 0.3188681 0.3268887 0.3268887 0.3349713 :EIG00036: 0.3935475 0.4072980 0.4072980 0.4356428 0.5386862 :EIG00041: 0.6562692 0.6798188 0.6798188 0.7232905 0.7356372 :EIG00046: 0.8018163 0.8206119 0.8206119 0.9997902 1.0035933 :EIG00051: 1.0964454 1.1740881 1.1740881 1.2265505 1.2309234 :EIG00056: 1.3162757 1.3192261 1.3192261 1.5213165 1.5213165 :EIG00061: 1.5232700 1.5232700 1.5713114 1.6142804 1.6514996 :EIG00066: 1.6514996 1.6727603 1.7211875 1.7273689 1.8539426 :EIG00071: 1.9641114 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181887 0.244070 2.00000000 :BAN00031: 31 0.222349 0.268905 2.00000000 :BAN00032: 32 0.235854 0.334330 2.00000000 :BAN00033: 33 0.265533 0.334330 2.00000000 :BAN00034: 34 0.273578 0.348338 2.00000000 :BAN00035: 35 0.287956 0.376580 2.00000000 :BAN00036: 36 0.299013 0.393552 1.93041883 :BAN00037: 37 0.338785 0.422977 1.89633764 :BAN00038: 38 0.339180 0.429718 1.87018939 :BAN00039: 39 0.369590 0.524363 0.19732276 :BAN00040: 40 0.370154 0.554680 0.10573138 :BAN00041: 41 0.439980 0.662232 0.00000000 :BAN00042: 42 0.440019 0.679847 0.00000000 :BAN00043: 43 0.601581 0.820739 0.00000000 :BAN00044: 44 0.605788 0.839679 0.00000000 :BAN00045: 45 0.631612 0.911800 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88773 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48208 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2520 0.0254 2.1569 4.3516 0.0000 1.3179 1.2603 1.2125 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1589 -0.2523 6.0945 -3.4392 0.0151 -0.5022 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.1780 0.4140 0.2132 6.2369 0.3249 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.288341 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6337 -0.2163 0.0764 -0.2020 9.9193 -1.2920 0.0002 -2.0269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3687 0.1367 1.0566 0.2172 0.0580 0.3048 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.187882 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878272 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7841 6.0414 -2.6362 0.0087 -0.2618 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1898 0.3353 0.2222 0.0986 0.2561 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118854 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306194051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2910123961 = 26.1779456686 sum_i Sigma_oo(i)*n(i)/2= 81.9447154207 *n/2= 81.9915831298 :EORB -0.690971213792 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397114448 Ry :2S 001: 2S -59.323559516 Ry :2PP001: 2P* -51.025578130 Ry :2P 001: 2P -50.108171253 Ry :3S 001: 3S -5.989283110 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.769 0.000 0.000 -84.769 :1S 002: 1S -804.518781512 Ry :2S 002: 2S -99.917606256 Ry :2PP002: 2P* -88.775913884 Ry :2P 002: 2P -86.433381812 Ry :3S 002: 3S -11.515508564 Ry :3PP002: 3P* -7.843040722 Ry :3P 002: 3P -7.528792931 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.694 0.000 0.000 44.694 :1S 003: 1S -91.802676912 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058922 0.000000 14883.187063 14889.245985 :RTO002: 2 27.390979 0.000000 31233.444426 31260.835405 :RTO003: 3 71.055314 0.000000 1081.934065 1152.989380 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228428 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782718 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231641 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009686 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001496 :DIS : CHARGE DISTANCE ( 0.0009686 for atom 1 spin 1) 0.0004766 :BIG check (qbig,qrms,qtot) 0.323D-03 0.420D-03 0.477D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42109 DISTAN 0.0001167 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003412 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 5.4700 Expected 0.9933 Next 0.1448 All 6.4335 :INFO : Bounds 0.503D-01 0.200D+00 0.691D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.444 RED 5.470 PRED 0.993 NEXT 0.145 :INFO : DMIXM and Projections 0.503D-01 0.145D+00 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.111D-03 ANGLE= 124.4 DEGREES :DIRB : |BROYD|= 0.829D-03 |PRATT|= 0.854D-03 ANGLE= 130.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280795 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343451 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231631 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784520 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437880 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.683 0.000 0.000 16.683 partial forces :FOR003: 3.ATOM 88.884 0.000 0.000 -88.884 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.683 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.884 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.683000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.884000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE331:331. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42254E+00 :EFG001: EFG = 0.17352 *10**21 V / m**2 V20 TOT/SRF= 0.15027 0.02214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08676 0.00000 0.00000 -0.08676 0.00000 0.00000 0.00000 -0.08676 0.00000 0.00000 -0.08676 0.00000 0.00000 0.00000 0.17352 0.00000 0.00000 0.17352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.18617 *10**21 V / m**2 V20 TOT/SRF= -1.89328 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09309 0.00000 0.00000 1.09309 0.00000 0.00000 0.00000 1.09309 0.00000 0.00000 1.09309 0.00000 0.00000 0.00000 -2.18617 0.00000 0.00000 -2.18617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12409 *10**21 V / m**2 V20 TOT/SRF= -0.97349 -0.02399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56204 0.00000 0.00000 0.56204 0.00000 0.00000 0.00000 0.56204 0.00000 0.00000 0.56204 0.00000 0.00000 0.00000 -1.12409 0.00000 0.00000 -1.12409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.730 0.000 0.000 101.730 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.585 0.000 0.000 -133.585 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125591E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125591E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222860E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222860E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884702E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884702E-02 :DEN : DENSITY INTEGRALS = -6085.441117 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52154 -0.45926 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02773 0.52154 -0.54928 v5,v5c,v5x -1.21399 -0.45926 -0.75474 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69814 -0.69708 v5,v5c,v5x 0.00106 0.69814 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991559 -5.0991211 -3.5000892 -3.5000892 -3.4939914 :EIG00006: -3.4939914 -3.4919887 -3.4906524 -2.6569240 -2.6569240 :EIG00011: -2.6567049 -2.6567049 -2.6544054 -2.6541121 -1.2934586 :EIG00016: -1.2932743 -1.2927809 -1.2925090 -1.2922575 -1.2922575 :EIG00021: -1.2919126 -1.2919126 -1.2913386 -1.2912822 -0.3411660 :EIG00026: -0.1913169 0.0510643 0.1604235 0.2197423 0.2197423 :EIG00031: 0.2364325 0.3188630 0.3268844 0.3268844 0.3349659 :EIG00036: 0.3935377 0.4072951 0.4072951 0.4356345 0.5386843 :EIG00041: 0.6562690 0.6798141 0.6798141 0.7232874 0.7356336 :EIG00046: 0.8018141 0.8206105 0.8206105 0.9997885 1.0035927 :EIG00051: 1.0964434 1.1740882 1.1740882 1.2265476 1.2309223 :EIG00056: 1.3162744 1.3192240 1.3192240 1.5213164 1.5213164 :EIG00061: 1.5232676 1.5232676 1.5713098 1.6142824 1.6514981 :EIG00066: 1.6514981 1.6727583 1.7211856 1.7273699 1.8539418 :EIG00071: 1.9641084 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181885 0.244065 2.00000000 :BAN00031: 31 0.222345 0.268900 2.00000000 :BAN00032: 32 0.235853 0.334325 2.00000000 :BAN00033: 33 0.265531 0.334325 2.00000000 :BAN00034: 34 0.273573 0.348333 2.00000000 :BAN00035: 35 0.287951 0.376577 2.00000000 :BAN00036: 36 0.299008 0.393542 1.93041884 :BAN00037: 37 0.338779 0.422975 1.89634511 :BAN00038: 38 0.339173 0.429717 1.87020114 :BAN00039: 39 0.369584 0.524359 0.19731109 :BAN00040: 40 0.370148 0.554678 0.10572381 :BAN00041: 41 0.439974 0.662232 0.00000000 :BAN00042: 42 0.440013 0.679842 0.00000000 :BAN00043: 43 0.601578 0.820736 0.00000000 :BAN00044: 44 0.605785 0.839677 0.00000000 :BAN00045: 45 0.631609 0.911798 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88772 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48208 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235912 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2520 0.0254 2.1569 4.3516 0.0000 1.3179 1.2603 1.2125 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1589 -0.2523 6.0945 -3.4392 0.0151 -0.5022 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.1780 0.4140 0.2132 6.2370 0.3249 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.289580 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124039 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6337 -0.2163 0.0764 -0.2020 9.9193 -1.2920 0.0002 -2.0269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3687 0.1367 1.0565 0.2172 0.0580 0.3048 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.187755 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878263 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7841 6.0414 -2.6362 0.0087 -0.2618 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1898 0.3353 0.2222 0.0986 0.2561 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118853 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306442001 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2910123961 = 26.1779456686 sum_i Sigma_oo(i)*n(i)/2= 81.9447154207 *n/2= 81.9915831298 :EORB -0.690971213792 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397123934 Ry :2S 001: 2S -59.323570153 Ry :2PP001: 2P* -51.025588616 Ry :2P 001: 2P -50.108181754 Ry :3S 001: 3S -5.989292468 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.922 0.000 0.000 -84.922 :1S 002: 1S -804.518781802 Ry :2S 002: 2S -99.917608352 Ry :2PP002: 2P* -88.775915721 Ry :2P 002: 2P -86.433383680 Ry :3S 002: 3S -11.515512324 Ry :3PP002: 3P* -7.843044452 Ry :3P 002: 3P -7.528796674 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.694 0.000 0.000 44.694 :1S 003: 1S -91.802677888 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058890 0.000000 14883.187084 14889.245974 :RTO002: 2 27.390983 0.000000 31233.443691 31260.834674 :RTO003: 3 71.055205 0.000000 1081.934072 1152.989277 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228367 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782627 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280795 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343451 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231631 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784520 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010295 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003221 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001712 :DIS : CHARGE DISTANCE ( 0.0010295 for atom 1 spin 1) 0.0005076 :BIG check (qbig,qrms,qtot) 0.343D-03 0.446D-03 0.508D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42100 DISTAN 0.0001233 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003594 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 1.0550 Expected 0.1448 Next 0.1269 All 1.0532 :INFO : Bounds 0.478D-01 0.200D+00 0.788D+00 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 4.497 RED 1.055 PRED 0.145 NEXT 0.127 :INFO : DMIXM and Projections 0.478D-01 0.127D+00 :DIRP : |BROYD|= 0.272D-03 |PRATT|= 0.113D-03 ANGLE= 61.2 DEGREES :DIRB : |BROYD|= 0.764D-03 |PRATT|= 0.854D-03 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280740 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231655 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784307 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437890 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.808 0.000 0.000 16.808 partial forces :FOR003: 3.ATOM 88.891 0.000 0.000 -88.891 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.808 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.891 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.808000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.891000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE332:332. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.17305 *10**21 V / m**2 V20 TOT/SRF= 0.14987 0.02210 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08653 0.00000 0.00000 -0.08653 0.00000 0.00000 0.00000 -0.08653 0.00000 0.00000 -0.08653 0.00000 0.00000 0.00000 0.17305 0.00000 0.00000 0.17305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.18577 *10**21 V / m**2 V20 TOT/SRF= -1.89293 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09289 0.00000 0.00000 1.09289 0.00000 0.00000 0.00000 1.09289 0.00000 0.00000 1.09289 0.00000 0.00000 0.00000 -2.18577 0.00000 0.00000 -2.18577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12385 *10**21 V / m**2 V20 TOT/SRF= -0.97329 -0.02397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56193 0.00000 0.00000 0.56193 0.00000 0.00000 0.00000 0.56193 0.00000 0.00000 0.56193 0.00000 0.00000 0.00000 -1.12385 0.00000 0.00000 -1.12385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.202 0.000 0.000 101.202 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.539 0.000 0.000 -133.539 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125208E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125208E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223715E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223715E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884515E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884515E-02 :DEN : DENSITY INTEGRALS = -6085.442156 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52155 -0.45927 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02773 0.52155 -0.54927 v5,v5c,v5x -1.21401 -0.45927 -0.75474 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69814 -0.69708 v5,v5c,v5x 0.00106 0.69814 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991588 -5.0991241 -3.5000733 -3.5000733 -3.4939754 :EIG00006: -3.4939754 -3.4919782 -3.4906419 -2.6569261 -2.6569261 :EIG00011: -2.6567071 -2.6567071 -2.6544088 -2.6541155 -1.2934517 :EIG00016: -1.2932674 -1.2927744 -1.2925025 -1.2922518 -1.2922518 :EIG00021: -1.2919069 -1.2919069 -1.2913332 -1.2912768 -0.3411651 :EIG00026: -0.1913134 0.0510657 0.1604267 0.2197484 0.2197484 :EIG00031: 0.2364402 0.3188719 0.3268910 0.3268910 0.3349754 :EIG00036: 0.3935515 0.4072996 0.4072996 0.4356477 0.5386887 :EIG00041: 0.6562691 0.6798224 0.6798224 0.7232935 0.7356382 :EIG00046: 0.8018192 0.8206128 0.8206128 0.9997914 1.0035936 :EIG00051: 1.0964471 1.1740878 1.1740878 1.2265537 1.2309249 :EIG00056: 1.3162772 1.3192278 1.3192278 1.5213167 1.5213167 :EIG00061: 1.5232719 1.5232719 1.5713125 1.6142779 1.6515010 :EIG00066: 1.6515010 1.6727627 1.7211888 1.7273677 1.8539430 :EIG00071: 1.9641141 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181886 0.244072 2.00000000 :BAN00031: 31 0.222351 0.268908 2.00000000 :BAN00032: 32 0.235853 0.334332 2.00000000 :BAN00033: 33 0.265534 0.334332 2.00000000 :BAN00034: 34 0.273580 0.348342 2.00000000 :BAN00035: 35 0.287959 0.376582 2.00000000 :BAN00036: 36 0.299016 0.393556 1.93041976 :BAN00037: 37 0.338788 0.422978 1.89633685 :BAN00038: 38 0.339183 0.429719 1.87018816 :BAN00039: 39 0.369593 0.524366 0.19732081 :BAN00040: 40 0.370158 0.554682 0.10573442 :BAN00041: 41 0.439985 0.662232 0.00000000 :BAN00042: 42 0.440024 0.679851 0.00000000 :BAN00043: 43 0.601584 0.820741 0.00000000 :BAN00044: 44 0.605791 0.839680 0.00000000 :BAN00045: 45 0.631615 0.911801 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88773 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2520 0.0254 2.1569 4.3516 0.0000 1.3179 1.2603 1.2125 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1589 -0.2523 6.0945 -3.4392 0.0151 -0.5022 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.1780 0.4140 0.2132 6.2369 0.3249 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.287974 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124047 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6337 -0.2163 0.0764 -0.2020 9.9193 -1.2920 0.0002 -2.0269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3687 0.1367 1.0566 0.2172 0.0580 0.3048 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.188004 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878274 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7841 6.0414 -2.6362 0.0087 -0.2618 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1898 0.3353 0.2222 0.0986 0.2561 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118853 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306033142 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2910123961 = 26.1779456686 sum_i Sigma_oo(i)*n(i)/2= 81.9447154207 *n/2= 81.9915831298 :EORB -0.690971213792 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397102841 Ry :2S 001: 2S -59.323549052 Ry :2PP001: 2P* -51.025567467 Ry :2P 001: 2P -50.108160609 Ry :3S 001: 3S -5.989277473 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.619 0.000 0.000 -84.619 :1S 002: 1S -804.518781369 Ry :2S 002: 2S -99.917604896 Ry :2PP002: 2P* -88.775912701 Ry :2P 002: 2P -86.433380607 Ry :3S 002: 3S -11.515506062 Ry :3PP002: 3P* -7.843038239 Ry :3P 002: 3P -7.528790439 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.681 0.000 0.000 44.681 :1S 003: 1S -91.802675595 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058957 0.000000 14883.187012 14889.245969 :RTO002: 2 27.390972 0.000000 31233.444708 31260.835680 :RTO003: 3 71.055323 0.000000 1081.934059 1152.989383 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235756 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352282 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228448 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782740 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280740 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231655 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784307 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009316 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003078 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001407 :DIS : CHARGE DISTANCE ( 0.0009316 for atom 1 spin 1) 0.0004600 :BIG check (qbig,qrms,qtot) 0.311D-03 0.405D-03 0.460D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42114 DISTAN 0.0001150 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003372 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 0.9355 Expected 0.1269 Next 0.0954 All 0.9382 :INFO : Bounds 0.509D-01 0.200D+00 0.105D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.553 RED 0.936 PRED 0.127 NEXT 0.095 :INFO : DMIXM and Projections 0.509D-01 0.954D-01 :DIRP : |BROYD|= 0.702D-03 |PRATT|= 0.114D-03 ANGLE= 71.4 DEGREES :DIRB : |BROYD|= 0.160D-02 |PRATT|= 0.854D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280775 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344159 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231627 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783827 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437876 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.583 0.000 0.000 16.583 partial forces :FOR003: 3.ATOM 88.858 0.000 0.000 -88.858 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.583 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.858 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.583000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.858000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE333:333. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42252E+00 :EFG001: EFG = 0.17736 *10**21 V / m**2 V20 TOT/SRF= 0.15359 0.02201 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08868 0.00000 0.00000 -0.08868 0.00000 0.00000 0.00000 -0.08868 0.00000 0.00000 -0.08868 0.00000 0.00000 0.00000 0.17736 0.00000 0.00000 0.17736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.18761 *10**21 V / m**2 V20 TOT/SRF= -1.89453 -0.01055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09381 0.00000 0.00000 1.09381 0.00000 0.00000 0.00000 1.09381 0.00000 0.00000 1.09381 0.00000 0.00000 0.00000 -2.18761 0.00000 0.00000 -2.18761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12356 *10**21 V / m**2 V20 TOT/SRF= -0.97303 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56178 0.00000 0.00000 0.56178 0.00000 0.00000 0.00000 0.56178 0.00000 0.00000 0.56178 0.00000 0.00000 0.00000 -1.12356 0.00000 0.00000 -1.12356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.951 0.000 0.000 99.951 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.392 0.000 0.000 -133.392 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124148E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124148E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224797E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224797E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884161E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884161E-02 :DEN : DENSITY INTEGRALS = -6085.443096 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52157 -0.45929 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52157 -0.54927 v5,v5c,v5x -1.21403 -0.45929 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69813 -0.69706 v5,v5c,v5x 0.00107 0.69813 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991609 -5.0991262 -3.5000451 -3.5000451 -3.4939470 :EIG00006: -3.4939470 -3.4919876 -3.4906514 -2.6569267 -2.6569267 :EIG00011: -2.6567076 -2.6567076 -2.6544116 -2.6541183 -1.2934425 :EIG00016: -1.2932582 -1.2927662 -1.2924943 -1.2922445 -1.2922445 :EIG00021: -1.2918996 -1.2918996 -1.2913262 -1.2912698 -0.3411641 :EIG00026: -0.1913074 0.0510672 0.1604320 0.2197504 0.2197504 :EIG00031: 0.2364563 0.3188756 0.3268948 0.3268948 0.3349788 :EIG00036: 0.3935789 0.4073023 0.4073023 0.4356751 0.5386989 :EIG00041: 0.6562683 0.6798342 0.6798342 0.7233020 0.7356459 :EIG00046: 0.8018292 0.8206192 0.8206192 0.9997949 1.0035961 :EIG00051: 1.0964536 1.1740868 1.1740868 1.2265683 1.2309308 :EIG00056: 1.3162837 1.3192350 1.3192350 1.5213180 1.5213180 :EIG00061: 1.5232819 1.5232819 1.5713177 1.6142656 1.6515058 :EIG00066: 1.6515058 1.6727705 1.7211947 1.7273610 1.8539452 :EIG00071: 1.9641268 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181885 0.244079 2.00000000 :BAN00031: 31 0.222356 0.268913 2.00000000 :BAN00032: 32 0.235849 0.334336 2.00000000 :BAN00033: 33 0.265533 0.334336 2.00000000 :BAN00034: 34 0.273587 0.348345 2.00000000 :BAN00035: 35 0.287965 0.376581 2.00000000 :BAN00036: 36 0.299026 0.393583 1.93042019 :BAN00037: 37 0.338796 0.422979 1.89630689 :BAN00038: 38 0.339195 0.429718 1.87013302 :BAN00039: 39 0.369597 0.524375 0.19738644 :BAN00040: 40 0.370161 0.554689 0.10575346 :BAN00041: 41 0.439997 0.662232 0.00000000 :BAN00042: 42 0.440036 0.679863 0.00000000 :BAN00043: 43 0.601591 0.820752 0.00000000 :BAN00044: 44 0.605798 0.839685 0.00000000 :BAN00045: 45 0.631627 0.911805 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88775 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2519 0.0254 2.1569 4.3516 0.0000 1.3179 1.2602 1.2124 2.4614 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1589 -0.2523 6.0945 -3.4392 0.0151 -0.5022 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.1780 0.4140 0.2132 6.2368 0.3249 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.276165 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124047 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6337 -0.2163 0.0764 -0.2020 9.9193 -1.2920 0.0002 -2.0267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3687 0.1367 1.0566 0.2172 0.0580 0.3048 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.188449 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878277 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7841 6.0414 -2.6362 0.0087 -0.2618 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1898 0.3353 0.2222 0.0986 0.2561 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118815 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305535574 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2910123961 = 26.1779456686 sum_i Sigma_oo(i)*n(i)/2= 81.9447154207 *n/2= 81.9915831298 :EORB -0.690971213792 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397093911 Ry :2S 001: 2S -59.323535201 Ry :2PP001: 2P* -51.025554372 Ry :2P 001: 2P -50.108147439 Ry :3S 001: 3S -5.989260748 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.862 0.000 0.000 -83.862 :1S 002: 1S -804.518789406 Ry :2S 002: 2S -99.917605077 Ry :2PP002: 2P* -88.775914021 Ry :2P 002: 2P -86.433381788 Ry :3S 002: 3S -11.515498136 Ry :3PP002: 3P* -7.843030378 Ry :3P 002: 3P -7.528782489 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.624 0.000 0.000 44.624 :1S 003: 1S -91.802662102 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059075 0.000000 14883.187300 14889.246375 :RTO002: 2 27.390965 0.000000 31233.447013 31260.837978 :RTO003: 3 71.055366 0.000000 1081.934018 1152.989384 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352073 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228444 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782768 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280775 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231627 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783827 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008256 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002906 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000944 :DIS : CHARGE DISTANCE ( 0.0008256 for atom 1 spin 1) 0.0004035 :BIG check (qbig,qrms,qtot) 0.275D-03 0.359D-03 0.404D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42147 DISTAN 0.0001053 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002978 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 0.8996 Expected 0.0954 Next 0.0988 All 0.8839 :INFO : Bounds 0.576D-01 0.200D+00 0.101D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.605 RED 0.900 PRED 0.095 NEXT 0.099 :INFO : DMIXM and Projections 0.576D-01 0.988D-01 :DIRP : |BROYD|= 0.226D-03 |PRATT|= 0.119D-03 ANGLE= 82.0 DEGREES :DIRB : |BROYD|= 0.729D-03 |PRATT|= 0.855D-03 ANGLE= 40.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280777 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231563 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437870 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.089 0.000 0.000 16.089 partial forces :FOR003: 3.ATOM 88.768 0.000 0.000 -88.768 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.089 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.768 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.768000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE334:334. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42252E+00 :EFG001: EFG = 0.18032 *10**21 V / m**2 V20 TOT/SRF= 0.15616 0.02200 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09016 0.00000 0.00000 -0.09016 0.00000 0.00000 0.00000 -0.09016 0.00000 0.00000 -0.09016 0.00000 0.00000 0.00000 0.18032 0.00000 0.00000 0.18032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.18833 *10**21 V / m**2 V20 TOT/SRF= -1.89515 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09417 0.00000 0.00000 1.09417 0.00000 0.00000 0.00000 1.09417 0.00000 0.00000 1.09417 0.00000 0.00000 0.00000 -2.18833 0.00000 0.00000 -2.18833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12346 *10**21 V / m**2 V20 TOT/SRF= -0.97294 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56173 0.00000 0.00000 0.56173 0.00000 0.00000 0.00000 0.56173 0.00000 0.00000 0.56173 0.00000 0.00000 0.00000 -1.12346 0.00000 0.00000 -1.12346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.701 0.000 0.000 99.701 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.375 0.000 0.000 -133.375 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123800E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123800E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225161E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225161E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884019E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884019E-02 :DEN : DENSITY INTEGRALS = -6085.443174 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52157 -0.45929 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02770 0.52157 -0.54927 v5,v5c,v5x -1.21403 -0.45929 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00108 0.69813 -0.69706 v5,v5c,v5x 0.00108 0.69813 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991637 -5.0991289 -3.5000295 -3.5000295 -3.4939313 :EIG00006: -3.4939313 -3.4919930 -3.4906568 -2.6569289 -2.6569289 :EIG00011: -2.6567098 -2.6567098 -2.6544144 -2.6541211 -1.2934435 :EIG00016: -1.2932591 -1.2927675 -1.2924956 -1.2922459 -1.2922459 :EIG00021: -1.2919009 -1.2919009 -1.2913276 -1.2912712 -0.3411633 :EIG00026: -0.1913063 0.0510679 0.1604402 0.2197528 0.2197528 :EIG00031: 0.2364691 0.3188764 0.3268974 0.3268974 0.3349799 :EIG00036: 0.3935959 0.4073043 0.4073043 0.4356915 0.5386997 :EIG00041: 0.6562677 0.6798366 0.6798366 0.7233031 0.7356515 :EIG00046: 0.8018309 0.8206211 0.8206211 0.9997957 1.0035973 :EIG00051: 1.0964556 1.1740876 1.1740876 1.2265707 1.2309309 :EIG00056: 1.3162849 1.3192365 1.3192365 1.5213188 1.5213188 :EIG00061: 1.5232839 1.5232839 1.5713184 1.6142641 1.6515066 :EIG00066: 1.6515066 1.6727716 1.7211981 1.7273598 1.8539453 :EIG00071: 1.9641306 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181889 0.244083 2.00000000 :BAN00031: 31 0.222359 0.268918 2.00000000 :BAN00032: 32 0.235850 0.334338 2.00000000 :BAN00033: 33 0.265535 0.334338 2.00000000 :BAN00034: 34 0.273591 0.348347 2.00000000 :BAN00035: 35 0.287970 0.376582 2.00000000 :BAN00036: 36 0.299028 0.393600 1.93041910 :BAN00037: 37 0.338803 0.422980 1.89628340 :BAN00038: 38 0.339205 0.429720 1.87009199 :BAN00039: 39 0.369600 0.524378 0.19743793 :BAN00040: 40 0.370165 0.554691 0.10576758 :BAN00041: 41 0.440003 0.662232 0.00000000 :BAN00042: 42 0.440042 0.679865 0.00000000 :BAN00043: 43 0.601593 0.820753 0.00000000 :BAN00044: 44 0.605799 0.839686 0.00000000 :BAN00045: 45 0.631632 0.911806 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88776 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2519 0.0254 2.1569 4.3516 0.0000 1.3180 1.2601 1.2124 2.4614 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1589 -0.2523 6.0945 -3.4392 0.0151 -0.5022 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.1780 0.4140 0.2132 6.2368 0.3249 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.269586 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124059 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6337 -0.2163 0.0764 -0.2020 9.9193 -1.2920 0.0002 -2.0267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3687 0.1367 1.0566 0.2172 0.0580 0.3048 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.188494 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878286 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7841 6.0414 -2.6362 0.0087 -0.2618 0.0015 -0.4327 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1898 0.3353 0.2222 0.0986 0.2561 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118815 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305379772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2910123961 = 26.1779456686 sum_i Sigma_oo(i)*n(i)/2= 81.9447154207 *n/2= 81.9915831298 :EORB -0.690971213792 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397096611 Ry :2S 001: 2S -59.323533468 Ry :2PP001: 2P* -51.025553324 Ry :2P 001: 2P -50.108146326 Ry :3S 001: 3S -5.989252041 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.700 0.000 0.000 -83.700 :1S 002: 1S -804.518796211 Ry :2S 002: 2S -99.917609355 Ry :2PP002: 2P* -88.775918664 Ry :2P 002: 2P -86.433386386 Ry :3S 002: 3S -11.515499543 Ry :3PP002: 3P* -7.843031781 Ry :3P 002: 3P -7.528783852 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.608 0.000 0.000 44.608 :1S 003: 1S -91.802659533 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059074 0.000000 14883.187503 14889.246577 :RTO002: 2 27.391042 0.000000 31233.447839 31260.838881 :RTO003: 3 71.055470 0.000000 1081.934006 1152.989476 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236576 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228571 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280777 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231563 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007730 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002702 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000719 :DIS : CHARGE DISTANCE ( 0.0007730 for atom 1 spin 1) 0.0003717 :BIG check (qbig,qrms,qtot) 0.258D-03 0.336D-03 0.372D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42158 DISTAN 0.0001027 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002771 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 0.9528 Expected 0.0988 Next 0.0934 All 0.9312 :INFO : Bounds 0.619D-01 0.200D+00 0.107D+01 0.619D-01 :DIRM : MEMORY 8/8 RESCALE 4.650 RED 0.953 PRED 0.099 NEXT 0.093 :INFO : DMIXM and Projections 0.619D-01 0.934D-01 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.126D-03 ANGLE= 47.2 DEGREES :DIRB : |BROYD|= 0.939D-03 |PRATT|= 0.855D-03 ANGLE= 40.5 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280757 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231406 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437860 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.001 0.000 0.000 16.001 partial forces :FOR003: 3.ATOM 88.767 0.000 0.000 -88.767 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.001 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.767 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.001000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.767000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE335:335. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.18521 *10**21 V / m**2 V20 TOT/SRF= 0.16039 0.02201 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09260 0.00000 0.00000 -0.09260 0.00000 0.00000 0.00000 -0.09260 0.00000 0.00000 -0.09260 0.00000 0.00000 0.00000 0.18521 0.00000 0.00000 0.18521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.18883 *10**21 V / m**2 V20 TOT/SRF= -1.89558 -0.01055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09442 0.00000 0.00000 1.09442 0.00000 0.00000 0.00000 1.09442 0.00000 0.00000 1.09442 0.00000 0.00000 0.00000 -2.18883 0.00000 0.00000 -2.18883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12340 *10**21 V / m**2 V20 TOT/SRF= -0.97290 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56170 0.00000 0.00000 0.56170 0.00000 0.00000 0.00000 0.56170 0.00000 0.00000 0.56170 0.00000 0.00000 0.00000 -1.12340 0.00000 0.00000 -1.12340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.880 0.000 0.000 99.880 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.416 0.000 0.000 -133.416 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123652E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123652E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225374E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225374E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883884E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883884E-02 :DEN : DENSITY INTEGRALS = -6085.442622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52156 -0.45926 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52156 -0.54928 v5,v5c,v5x -1.21401 -0.45926 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00108 0.69813 -0.69705 v5,v5c,v5x 0.00108 0.69813 -0.69705 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991679 -5.0991331 -3.5000099 -3.5000099 -3.4939117 :EIG00006: -3.4939117 -3.4920033 -3.4906670 -2.6569330 -2.6569330 :EIG00011: -2.6567139 -2.6567139 -2.6544182 -2.6541249 -1.2934530 :EIG00016: -1.2932687 -1.2927772 -1.2925054 -1.2922551 -1.2922551 :EIG00021: -1.2919101 -1.2919101 -1.2913366 -1.2912803 -0.3411626 :EIG00026: -0.1913082 0.0510688 0.1604565 0.2197560 0.2197560 :EIG00031: 0.2364898 0.3188744 0.3268998 0.3268998 0.3349786 :EIG00036: 0.3936199 0.4073064 0.4073064 0.4357138 0.5386951 :EIG00041: 0.6562664 0.6798339 0.6798339 0.7232996 0.7356599 :EIG00046: 0.8018279 0.8206217 0.8206217 0.9997951 1.0035989 :EIG00051: 1.0964559 1.1740898 1.1740898 1.2265673 1.2309275 :EIG00056: 1.3162829 1.3192350 1.3192350 1.5213200 1.5213200 :EIG00061: 1.5232827 1.5232827 1.5713170 1.6142676 1.6515055 :EIG00066: 1.6515055 1.6727688 1.7212025 1.7273606 1.8539444 :EIG00071: 1.9641315 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181899 0.244089 2.00000000 :BAN00031: 31 0.222361 0.268925 2.00000000 :BAN00032: 32 0.235855 0.334341 2.00000000 :BAN00033: 33 0.265541 0.334341 2.00000000 :BAN00034: 34 0.273598 0.348349 2.00000000 :BAN00035: 35 0.287978 0.376582 2.00000000 :BAN00036: 36 0.299027 0.393624 1.93041607 :BAN00037: 37 0.338814 0.422983 1.89624351 :BAN00038: 38 0.339219 0.429723 1.87002354 :BAN00039: 39 0.369604 0.524379 0.19752720 :BAN00040: 40 0.370168 0.554691 0.10578969 :BAN00041: 41 0.440007 0.662231 0.00000000 :BAN00042: 42 0.440046 0.679862 0.00000000 :BAN00043: 43 0.601593 0.820751 0.00000000 :BAN00044: 44 0.605797 0.839686 0.00000000 :BAN00045: 45 0.631636 0.911807 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88777 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235706 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2518 0.0254 2.1569 4.3516 0.0000 1.3180 1.2599 1.2123 2.4615 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1589 -0.2523 6.0945 -3.4392 0.0151 -0.5022 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.1780 0.4140 0.2132 6.2367 0.3249 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.260172 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124091 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6337 -0.2163 0.0764 -0.2020 9.9193 -1.2920 0.0002 -2.0267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3687 0.1367 1.0566 0.2172 0.0580 0.3048 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.188288 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878303 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7841 6.0414 -2.6362 0.0087 -0.2618 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1898 0.3353 0.2222 0.0986 0.2561 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118832 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305366377 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2910123961 = 26.1779456686 sum_i Sigma_oo(i)*n(i)/2= 81.9447154207 *n/2= 81.9915831298 :EORB -0.690971213792 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397112596 Ry :2S 001: 2S -59.323540696 Ry :2PP001: 2P* -51.025561887 Ry :2P 001: 2P -50.108154766 Ry :3S 001: 3S -5.989242787 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.780 0.000 0.000 -83.780 :1S 002: 1S -804.518808086 Ry :2S 002: 2S -99.917620462 Ry :2PP002: 2P* -88.775929872 Ry :2P 002: 2P -86.433397583 Ry :3S 002: 3S -11.515509377 Ry :3PP002: 3P* -7.843041564 Ry :3P 002: 3P -7.528793597 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.604 0.000 0.000 44.604 :1S 003: 1S -91.802660776 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058998 0.000000 14883.187822 14889.246820 :RTO002: 2 27.391250 0.000000 31233.448385 31260.839634 :RTO003: 3 71.055647 0.000000 1081.934005 1152.989652 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5237338 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228887 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783031 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280757 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231406 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002278 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0007195 for atom 1 spin 1) 0.0003323 :BIG check (qbig,qrms,qtot) 0.240D-03 0.309D-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 5.42163 DISTAN 0.0000956 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002499 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 0.9167 Expected 0.0934 Next 0.0976 All 0.9025 :INFO : Bounds 0.686D-01 0.200D+00 0.102D+01 0.686D-01 :DIRM : MEMORY 8/8 RESCALE 4.691 RED 0.917 PRED 0.093 NEXT 0.098 :INFO : DMIXM and Projections 0.686D-01 0.976D-01 :DIRP : |BROYD|= 0.771D-04 |PRATT|= 0.131D-03 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.396D-03 |PRATT|= 0.855D-03 ANGLE= 35.4 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344686 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231348 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783610 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437840 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.100 0.000 0.000 16.100 partial forces :FOR003: 3.ATOM 88.812 0.000 0.000 -88.812 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.100 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.812 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.100000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.812000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE336:336. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.18645 *10**21 V / m**2 V20 TOT/SRF= 0.16147 0.02201 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09322 0.00000 0.00000 -0.09322 0.00000 0.00000 0.00000 -0.09322 0.00000 0.00000 -0.09322 0.00000 0.00000 0.00000 0.18645 0.00000 0.00000 0.18645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.18862 *10**21 V / m**2 V20 TOT/SRF= -1.89540 -0.01055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09431 0.00000 0.00000 1.09431 0.00000 0.00000 0.00000 1.09431 0.00000 0.00000 1.09431 0.00000 0.00000 0.00000 -2.18862 0.00000 0.00000 -2.18862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12339 *10**21 V / m**2 V20 TOT/SRF= -0.97288 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56170 0.00000 0.00000 0.56170 0.00000 0.00000 0.00000 0.56170 0.00000 0.00000 0.56170 0.00000 0.00000 0.00000 -1.12339 0.00000 0.00000 -1.12339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.857 0.000 0.000 99.857 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.398 0.000 0.000 -133.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123650E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123650E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225494E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225494E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883822E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883822E-02 :DEN : DENSITY INTEGRALS = -6085.442507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52157 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52157 -0.54928 v5,v5c,v5x -1.21400 -0.45925 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00108 0.69813 -0.69705 v5,v5c,v5x 0.00108 0.69813 -0.69705 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991673 -5.0991326 -3.5000037 -3.5000037 -3.4939054 :EIG00006: -3.4939054 -3.4920063 -3.4906701 -2.6569325 -2.6569325 :EIG00011: -2.6567134 -2.6567134 -2.6544175 -2.6541243 -1.2934568 :EIG00016: -1.2932724 -1.2927810 -1.2925091 -1.2922587 -1.2922587 :EIG00021: -1.2919138 -1.2919138 -1.2913403 -1.2912839 -0.3411639 :EIG00026: -0.1913100 0.0510691 0.1604600 0.2197558 0.2197558 :EIG00031: 0.2364949 0.3188737 0.3268995 0.3268995 0.3349777 :EIG00036: 0.3936270 0.4073061 0.4073061 0.4357202 0.5386946 :EIG00041: 0.6562653 0.6798329 0.6798329 0.7232990 0.7356620 :EIG00046: 0.8018264 0.8206225 0.8206225 0.9997950 1.0036002 :EIG00051: 1.0964561 1.1740893 1.1740893 1.2265671 1.2309271 :EIG00056: 1.3162816 1.3192343 1.3192343 1.5213199 1.5213199 :EIG00061: 1.5232832 1.5232832 1.5713169 1.6142671 1.6515054 :EIG00066: 1.6515054 1.6727681 1.7212033 1.7273596 1.8539450 :EIG00071: 1.9641319 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181900 0.244090 2.00000000 :BAN00031: 31 0.222360 0.268927 2.00000000 :BAN00032: 32 0.235855 0.334341 2.00000000 :BAN00033: 33 0.265541 0.334341 2.00000000 :BAN00034: 34 0.273599 0.348349 2.00000000 :BAN00035: 35 0.287979 0.376581 2.00000000 :BAN00036: 36 0.299028 0.393631 1.93041559 :BAN00037: 37 0.338816 0.422983 1.89623222 :BAN00038: 38 0.339223 0.429723 1.87000386 :BAN00039: 39 0.369605 0.524379 0.19755234 :BAN00040: 40 0.370169 0.554692 0.10579598 :BAN00041: 41 0.440009 0.662230 0.00000000 :BAN00042: 42 0.440048 0.679861 0.00000000 :BAN00043: 43 0.601593 0.820750 0.00000000 :BAN00044: 44 0.605797 0.839686 0.00000000 :BAN00045: 45 0.631638 0.911807 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88777 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2518 0.0254 2.1569 4.3516 0.0000 1.3180 1.2599 1.2123 2.4615 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1589 -0.2523 6.0945 -3.4392 0.0151 -0.5022 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.1780 0.4140 0.2132 6.2367 0.3249 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.257204 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124102 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6337 -0.2163 0.0764 -0.2020 9.9193 -1.2920 0.0002 -2.0267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3687 0.1367 1.0566 0.2172 0.0580 0.3048 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.188215 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878305 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7841 6.0414 -2.6362 0.0087 -0.2618 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1898 0.3353 0.2222 0.0986 0.2561 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118835 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305371245 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2910123961 = 26.1779456686 sum_i Sigma_oo(i)*n(i)/2= 81.9447154207 *n/2= 81.9915831298 :EORB -0.690971213792 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397115241 Ry :2S 001: 2S -59.323540068 Ry :2PP001: 2P* -51.025561690 Ry :2P 001: 2P -50.108154531 Ry :3S 001: 3S -5.989239478 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.758 0.000 0.000 -83.758 :1S 002: 1S -804.518810338 Ry :2S 002: 2S -99.917623306 Ry :2PP002: 2P* -88.775932614 Ry :2P 002: 2P -86.433400337 Ry :3S 002: 3S -11.515513141 Ry :3PP002: 3P* -7.843045320 Ry :3P 002: 3P -7.528797361 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.597 0.000 0.000 44.597 :1S 003: 1S -91.802660419 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058998 0.000000 14883.187824 14889.246822 :RTO002: 2 27.391330 0.000000 31233.448540 31260.839870 :RTO003: 3 71.055626 0.000000 1081.934009 1152.989635 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5237537 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229003 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783048 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344686 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231348 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783610 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006911 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002120 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000492 :DIS : CHARGE DISTANCE ( 0.0006911 for atom 1 spin 1) 0.0003174 :BIG check (qbig,qrms,qtot) 0.230D-03 0.296D-03 0.317D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42163 DISTAN 0.0000912 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002386 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 0.9542 Expected 0.0976 Next 0.0553 All 0.9550 :INFO : Bounds 0.718D-01 0.200D+00 0.181D+01 0.718D-01 :DIRM : MEMORY 8/8 RESCALE 4.734 RED 0.954 PRED 0.098 NEXT 0.055 :INFO : DMIXM and Projections 0.718D-01 0.553D-01 :DIRP : |BROYD|= 0.609D-03 |PRATT|= 0.132D-03 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.286D-02 |PRATT|= 0.855D-03 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345175 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231005 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437834 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.099 0.000 0.000 16.099 partial forces :FOR003: 3.ATOM 88.801 0.000 0.000 -88.801 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.099 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.801 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.099000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.801000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE337:337. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42250E+00 :EFG001: EFG = 0.19309 *10**21 V / m**2 V20 TOT/SRF= 0.16722 0.02199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09655 0.00000 0.00000 -0.09655 0.00000 0.00000 0.00000 -0.09655 0.00000 0.00000 -0.09655 0.00000 0.00000 0.00000 0.19309 0.00000 0.00000 0.19309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.18614 *10**21 V / m**2 V20 TOT/SRF= -1.89326 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09307 0.00000 0.00000 1.09307 0.00000 0.00000 0.00000 1.09307 0.00000 0.00000 1.09307 0.00000 0.00000 0.00000 -2.18614 0.00000 0.00000 -2.18614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12331 *10**21 V / m**2 V20 TOT/SRF= -0.97281 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56165 0.00000 0.00000 0.56165 0.00000 0.00000 0.00000 0.56165 0.00000 0.00000 0.56165 0.00000 0.00000 0.00000 -1.12331 0.00000 0.00000 -1.12331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.289 0.000 0.000 99.289 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.162 0.000 0.000 -133.162 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883367E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883367E-02 :DEN : DENSITY INTEGRALS = -6085.442471 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52161 -0.45923 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02768 0.52161 -0.54929 v5,v5c,v5x -1.21398 -0.45923 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69812 -0.69705 v5,v5c,v5x 0.00107 0.69812 -0.69705 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991602 -5.0991255 -3.4999591 -3.4999591 -3.4938616 :EIG00006: -3.4938616 -3.4920198 -3.4906838 -2.6569258 -2.6569258 :EIG00011: -2.6567067 -2.6567067 -2.6544108 -2.6541175 -1.2934789 :EIG00016: -1.2932945 -1.2928035 -1.2925316 -1.2922808 -1.2922808 :EIG00021: -1.2919358 -1.2919358 -1.2913622 -1.2913058 -0.3411757 :EIG00026: -0.1913235 0.0510707 0.1604768 0.2197526 0.2197526 :EIG00031: 0.2365248 0.3188738 0.3268972 0.3268972 0.3349748 :EIG00036: 0.3936740 0.4073031 0.4073031 0.4357630 0.5386959 :EIG00041: 0.6562559 0.6798294 0.6798294 0.7232998 0.7356745 :EIG00046: 0.8018177 0.8206292 0.8206292 0.9997953 1.0036103 :EIG00051: 1.0964584 1.1740823 1.1740823 1.2265707 1.2309277 :EIG00056: 1.3162714 1.3192302 1.3192302 1.5213179 1.5213179 :EIG00061: 1.5232903 1.5232903 1.5713182 1.6142570 1.6515063 :EIG00066: 1.6515063 1.6727657 1.7212083 1.7273481 1.8539517 :EIG00071: 1.9641370 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181903 0.244096 2.00000000 :BAN00031: 31 0.222357 0.268936 2.00000000 :BAN00032: 32 0.235852 0.334341 2.00000000 :BAN00033: 33 0.265541 0.334341 2.00000000 :BAN00034: 34 0.273606 0.348351 2.00000000 :BAN00035: 35 0.287990 0.376575 2.00000000 :BAN00036: 36 0.299034 0.393678 1.93041920 :BAN00037: 37 0.338833 0.422976 1.89616059 :BAN00038: 38 0.339246 0.429714 1.86988529 :BAN00039: 39 0.369610 0.524382 0.19769841 :BAN00040: 40 0.370175 0.554694 0.10583652 :BAN00041: 41 0.440024 0.662222 0.00000000 :BAN00042: 42 0.440063 0.679858 0.00000000 :BAN00043: 43 0.601599 0.820751 0.00000000 :BAN00044: 44 0.605802 0.839686 0.00000000 :BAN00045: 45 0.631652 0.911805 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88780 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235531 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2516 0.0254 2.1569 4.3516 0.0000 1.3181 1.2596 1.2122 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1589 -0.2523 6.0945 -3.4392 0.0151 -0.5022 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.1780 0.4140 0.2132 6.2365 0.3250 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.238876 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6337 -0.2163 0.0764 -0.2020 9.9193 -1.2921 0.0002 -2.0265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3687 0.1367 1.0567 0.2172 0.0580 0.3048 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.187807 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878308 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7841 6.0414 -2.6362 0.0087 -0.2618 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1898 0.3353 0.2222 0.0986 0.2561 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118847 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305291833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2910123961 = 26.1779456686 sum_i Sigma_oo(i)*n(i)/2= 81.9447154207 *n/2= 81.9915831298 :EORB -0.690971213792 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397110909 Ry :2S 001: 2S -59.323515215 Ry :2PP001: 2P* -51.025539295 Ry :2P 001: 2P -50.108131918 Ry :3S 001: 3S -5.989211610 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.381 0.000 0.000 -83.381 :1S 002: 1S -804.518817941 Ry :2S 002: 2S -99.917636493 Ry :2PP002: 2P* -88.775944852 Ry :2P 002: 2P -86.433412696 Ry :3S 002: 3S -11.515535349 Ry :3PP002: 3P* -7.843067519 Ry :3P 002: 3P -7.528819669 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.537 0.000 0.000 44.537 :1S 003: 1S -91.802660109 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059104 0.000000 14883.187412 14889.246516 :RTO002: 2 27.391850 0.000000 31233.449573 31260.841423 :RTO003: 3 71.055363 0.000000 1081.934060 1152.989423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238924 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349007 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229802 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783077 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345175 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231005 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005640 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001070 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000567 :DIS : CHARGE DISTANCE ( 0.0005640 for atom 1 spin 1) 0.0002426 :BIG check (qbig,qrms,qtot) 0.188D-03 0.235D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42166 DISTAN 0.0000566 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0001813 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 0.6938 Expected 0.0553 Next 0.0995 All 0.7567 :INFO : Bounds 0.949D-01 0.200D+00 0.100D+01 0.949D-01 :DIRM : MEMORY 8/8 RESCALE 4.817 RED 0.694 PRED 0.055 NEXT 0.100 :INFO : DMIXM and Projections 0.949D-01 0.995D-01 :DIRP : |BROYD|= 0.427D-03 |PRATT|= 0.110D-03 ANGLE= 150.3 DEGREES :DIRB : |BROYD|= 0.204D-02 |PRATT|= 0.855D-03 ANGLE= 128.6 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344817 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437805 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.908 0.000 0.000 15.908 partial forces :FOR003: 3.ATOM 88.625 0.000 0.000 -88.625 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.908 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.625 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.908000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.625000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE338:338. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42251E+00 :EFG001: EFG = 0.18683 *10**21 V / m**2 V20 TOT/SRF= 0.16180 0.02199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09341 0.00000 0.00000 -0.09341 0.00000 0.00000 0.00000 -0.09341 0.00000 0.00000 -0.09341 0.00000 0.00000 0.00000 0.18683 0.00000 0.00000 0.18683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.18714 *10**21 V / m**2 V20 TOT/SRF= -1.89412 -0.01055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09357 0.00000 0.00000 1.09357 0.00000 0.00000 0.00000 1.09357 0.00000 0.00000 1.09357 0.00000 0.00000 0.00000 -2.18714 0.00000 0.00000 -2.18714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12333 *10**21 V / m**2 V20 TOT/SRF= -0.97283 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56166 0.00000 0.00000 0.56166 0.00000 0.00000 0.00000 0.56166 0.00000 0.00000 0.56166 0.00000 0.00000 0.00000 -1.12333 0.00000 0.00000 -1.12333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.515 0.000 0.000 99.515 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.298 0.000 0.000 -133.298 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226023E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226023E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883666E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883666E-02 :DEN : DENSITY INTEGRALS = -6085.443065 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52158 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02770 0.52158 -0.54928 v5,v5c,v5x -1.21401 -0.45925 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69813 -0.69705 v5,v5c,v5x 0.00107 0.69813 -0.69705 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991651 -5.0991303 -3.4999903 -3.4999903 -3.4938930 :EIG00006: -3.4938930 -3.4920034 -3.4906674 -2.6569303 -2.6569303 :EIG00011: -2.6567112 -2.6567112 -2.6544158 -2.6541225 -1.2934592 :EIG00016: -1.2932749 -1.2927836 -1.2925117 -1.2922616 -1.2922616 :EIG00021: -1.2919167 -1.2919167 -1.2913433 -1.2912869 -0.3411679 :EIG00026: -0.1913131 0.0510696 0.1604615 0.2197559 0.2197559 :EIG00031: 0.2365008 0.3188775 0.3269003 0.3269003 0.3349806 :EIG00036: 0.3936393 0.4073059 0.4073059 0.4357314 0.5386972 :EIG00041: 0.6562625 0.6798349 0.6798349 0.7233021 0.7356651 :EIG00046: 0.8018256 0.8206248 0.8206248 0.9997961 1.0036032 :EIG00051: 1.0964575 1.1740860 1.1740860 1.2265707 1.2309289 :EIG00056: 1.3162792 1.3192342 1.3192342 1.5213188 1.5213188 :EIG00061: 1.5232867 1.5232867 1.5713184 1.6142616 1.6515068 :EIG00066: 1.6515068 1.6727691 1.7212045 1.7273550 1.8539477 :EIG00071: 1.9641345 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181898 0.244092 2.00000000 :BAN00031: 31 0.222360 0.268930 2.00000000 :BAN00032: 32 0.235853 0.334343 2.00000000 :BAN00033: 33 0.265541 0.334343 2.00000000 :BAN00034: 34 0.273602 0.348352 2.00000000 :BAN00035: 35 0.287983 0.376581 2.00000000 :BAN00036: 36 0.299032 0.393644 1.93041656 :BAN00037: 37 0.338822 0.422980 1.89622004 :BAN00038: 38 0.339229 0.429720 1.86998288 :BAN00039: 39 0.369609 0.524382 0.19757441 :BAN00040: 40 0.370173 0.554693 0.10580611 :BAN00041: 41 0.440016 0.662228 0.00000000 :BAN00042: 42 0.440055 0.679863 0.00000000 :BAN00043: 43 0.601597 0.820753 0.00000000 :BAN00044: 44 0.605801 0.839687 0.00000000 :BAN00045: 45 0.631643 0.911807 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88778 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2517 0.0254 2.1569 4.3516 0.0000 1.3180 1.2598 1.2123 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1589 -0.2523 6.0945 -3.4392 0.0151 -0.5022 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.1780 0.4140 0.2132 6.2366 0.3249 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.254014 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124123 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6337 -0.2163 0.0764 -0.2020 9.9193 -1.2920 0.0002 -2.0265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3687 0.1367 1.0566 0.2172 0.0580 0.3048 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.188207 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878305 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7841 6.0414 -2.6362 0.0087 -0.2618 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1898 0.3353 0.2222 0.0986 0.2561 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118838 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305236305 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2910123961 = 26.1779456686 sum_i Sigma_oo(i)*n(i)/2= 81.9447154207 *n/2= 81.9915831298 :EORB -0.690971213792 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397096604 Ry :2S 001: 2S -59.323519317 Ry :2PP001: 2P* -51.025541042 Ry :2P 001: 2P -50.108133876 Ry :3S 001: 3S -5.989227826 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.556 0.000 0.000 -83.556 :1S 002: 1S -804.518808096 Ry :2S 002: 2S -99.917622829 Ry :2PP002: 2P* -88.775931839 Ry :2P 002: 2P -86.433399600 Ry :3S 002: 3S -11.515515718 Ry :3PP002: 3P* -7.843047922 Ry :3P 002: 3P -7.528800010 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.578 0.000 0.000 44.578 :1S 003: 1S -91.802661880 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059080 0.000000 14883.187454 14889.246534 :RTO002: 2 27.391434 0.000000 31233.448939 31260.840373 :RTO003: 3 71.055548 0.000000 1081.934031 1152.989579 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238020 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350080 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229209 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783048 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344817 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006809 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001869 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000503 :DIS : CHARGE DISTANCE ( 0.0006809 for atom 1 spin 1) 0.0003060 :BIG check (qbig,qrms,qtot) 0.227D-03 0.289D-03 0.306D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42165 DISTAN 0.0000801 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002338 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.573D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 1.3539 Expected 0.0995 Next 0.1270 All 1.2925 :INFO : Bounds 0.734D-01 0.200D+00 0.788D+00 0.734D-01 :DIRM : MEMORY 8/8 RESCALE 5.729 RED 1.354 PRED 0.100 NEXT 0.127 :INFO : DMIXM and Projections 0.734D-01 0.127D+00 :DIRP : |BROYD|= 0.162D-02 |PRATT|= 0.144D-03 ANGLE= 30.1 DEGREES :DIRB : |BROYD|= 0.721D-02 |PRATT|= 0.858D-03 ANGLE= 44.5 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279646 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346215 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230407 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437833 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.959 0.000 0.000 15.959 partial forces :FOR003: 3.ATOM 88.720 0.000 0.000 -88.720 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.959 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.720 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.959000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.720000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE339:339. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.20935 *10**21 V / m**2 V20 TOT/SRF= 0.18130 0.02198 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10467 0.00000 0.00000 -0.10467 0.00000 0.00000 0.00000 -0.10467 0.00000 0.00000 -0.10467 0.00000 0.00000 0.00000 0.20935 0.00000 0.00000 0.20935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.18487 *10**21 V / m**2 V20 TOT/SRF= -1.89215 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09244 0.00000 0.00000 1.09244 0.00000 0.00000 0.00000 1.09244 0.00000 0.00000 1.09244 0.00000 0.00000 0.00000 -2.18487 0.00000 0.00000 -2.18487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43289E+00 :EFG003: EFG = -1.12303 *10**21 V / m**2 V20 TOT/SRF= -0.97257 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56152 0.00000 0.00000 0.56152 0.00000 0.00000 0.00000 0.56152 0.00000 0.00000 0.56152 0.00000 0.00000 0.00000 -1.12303 0.00000 0.00000 -1.12303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.344 0.000 0.000 98.344 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.865 0.000 0.000 -132.865 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123592E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123592E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228584E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228584E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882574E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882574E-02 :DEN : DENSITY INTEGRALS = -6085.441820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52166 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52166 -0.54931 v5,v5c,v5x -1.21393 -0.45917 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69810 -0.69704 v5,v5c,v5x 0.00106 0.69810 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991580 -5.0991233 -3.4998720 -3.4998720 -3.4937741 :EIG00006: -3.4937741 -3.4920526 -3.4907165 -2.6569234 -2.6569234 :EIG00011: -2.6567044 -2.6567044 -2.6544087 -2.6541154 -1.2935145 :EIG00016: -1.2933301 -1.2928398 -1.2925679 -1.2923161 -1.2923161 :EIG00021: -1.2919712 -1.2919712 -1.2913972 -1.2913409 -0.3411891 :EIG00026: -0.1913409 0.0510751 0.1605195 0.2197526 0.2197526 :EIG00031: 0.2365918 0.3188714 0.3268979 0.3268979 0.3349690 :EIG00036: 0.3937695 0.4073023 0.4073023 0.4358504 0.5386958 :EIG00041: 0.6562427 0.6798246 0.6798246 0.7232983 0.7357022 :EIG00046: 0.8018050 0.8206409 0.8206409 0.9997956 1.0036260 :EIG00051: 1.0964639 1.1740757 1.1740757 1.2265750 1.2309270 :EIG00056: 1.3162579 1.3192254 1.3192254 1.5213168 1.5213168 :EIG00061: 1.5233012 1.5233012 1.5713202 1.6142453 1.6515073 :EIG00066: 1.6515073 1.6727614 1.7212212 1.7273326 1.8539599 :EIG00071: 1.9641476 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181917 0.244113 2.00000000 :BAN00031: 31 0.222356 0.268957 2.00000000 :BAN00032: 32 0.235851 0.334344 2.00000000 :BAN00033: 33 0.265548 0.334344 2.00000000 :BAN00034: 34 0.273624 0.348355 2.00000000 :BAN00035: 35 0.288013 0.376567 2.00000000 :BAN00036: 36 0.299044 0.393774 1.93043304 :BAN00037: 37 0.338868 0.422971 1.89600530 :BAN00038: 38 0.339296 0.429708 1.86963224 :BAN00039: 39 0.369622 0.524388 0.19801096 :BAN00040: 40 0.370186 0.554701 0.10591846 :BAN00041: 41 0.440052 0.662211 0.00000000 :BAN00042: 42 0.440090 0.679853 0.00000000 :BAN00043: 43 0.601607 0.820752 0.00000000 :BAN00044: 44 0.605808 0.839687 0.00000000 :BAN00045: 45 0.631677 0.911806 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88785 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5086 6.2512 0.0254 2.1570 4.3516 0.0000 1.3183 1.2591 1.2119 2.4620 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1589 -0.2523 6.0945 -3.4391 0.0151 -0.5023 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2850 0.1780 0.4141 0.2132 6.2362 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.200916 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6338 -0.2163 0.0764 -0.2020 9.9194 -1.2921 0.0002 -2.0263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3687 0.1367 1.0568 0.2172 0.0580 0.3048 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.187092 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878333 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7841 6.0414 -2.6362 0.0087 -0.2619 0.0015 -0.4326 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1898 0.3353 0.2222 0.0986 0.2561 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118870 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305031020 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2910123961 = 26.1779456686 sum_i Sigma_oo(i)*n(i)/2= 81.9447154207 *n/2= 81.9915831298 :EORB -0.690971213792 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397138169 Ry :2S 001: 2S -59.323497706 Ry :2PP001: 2P* -51.025527607 Ry :2P 001: 2P -50.108119707 Ry :3S 001: 3S -5.989162234 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.725 0.000 0.000 -82.725 :1S 002: 1S -804.518844199 Ry :2S 002: 2S -99.917665905 Ry :2PP002: 2P* -88.775973633 Ry :2P 002: 2P -86.433441559 Ry :3S 002: 3S -11.515571454 Ry :3PP002: 3P* -7.843103579 Ry :3P 002: 3P -7.528855790 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.439 0.000 0.000 44.439 :1S 003: 1S -91.802658288 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059165 0.000000 14883.187610 14889.246776 :RTO002: 2 27.392724 0.000000 31233.451934 31260.844658 :RTO003: 3 71.055297 0.000000 1081.934103 1152.989400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5241658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346034 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231154 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783329 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346215 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230407 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003903 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000811 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000339 :DIS : CHARGE DISTANCE ( 0.0003903 for atom 1 spin 1) 0.0001684 :BIG check (qbig,qrms,qtot) 0.130D-03 0.163D-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 5.42184 DISTAN 0.0000308 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0000859 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.571D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 0.3758 Expected 0.1270 Next 0.2806 All 0.3679 :INFO : Bounds 0.147D+00 0.200D+00 0.356D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 5.714 RED 0.376 PRED 0.127 NEXT 0.281 :INFO : DMIXM and Projections 0.147D+00 0.281D+00 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.110D-03 ANGLE= 24.2 DEGREES :DIRB : |BROYD|= 0.426D-03 |PRATT|= 0.631D-03 ANGLE= 97.3 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279484 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230538 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437730 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.619 0.000 0.000 15.619 partial forces :FOR003: 3.ATOM 88.426 0.000 0.000 -88.426 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.619 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.426 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.619000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.426000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE340:340. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.21241 *10**21 V / m**2 V20 TOT/SRF= 0.18395 0.02199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10621 0.00000 0.00000 -0.10621 0.00000 0.00000 0.00000 -0.10621 0.00000 0.00000 -0.10621 0.00000 0.00000 0.00000 0.21241 0.00000 0.00000 0.21241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.18608 *10**21 V / m**2 V20 TOT/SRF= -1.89320 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09304 0.00000 0.00000 1.09304 0.00000 0.00000 0.00000 1.09304 0.00000 0.00000 1.09304 0.00000 0.00000 0.00000 -2.18608 0.00000 0.00000 -2.18608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43289E+00 :EFG003: EFG = -1.12309 *10**21 V / m**2 V20 TOT/SRF= -0.97262 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56154 0.00000 0.00000 0.56154 0.00000 0.00000 0.00000 0.56154 0.00000 0.00000 0.56154 0.00000 0.00000 0.00000 -1.12309 0.00000 0.00000 -1.12309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.153 0.000 0.000 98.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.843 0.000 0.000 -132.843 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228705E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228705E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882711E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882711E-02 :DEN : DENSITY INTEGRALS = -6085.441906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52165 -0.54931 v5,v5c,v5x -1.21392 -0.45917 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69811 -0.69704 v5,v5c,v5x 0.00106 0.69811 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991641 -5.0991294 -3.4998682 -3.4998682 -3.4937703 :EIG00006: -3.4937703 -3.4920543 -3.4907183 -2.6569298 -2.6569298 :EIG00011: -2.6567107 -2.6567107 -2.6544151 -2.6541218 -1.2935096 :EIG00016: -1.2933252 -1.2928347 -1.2925628 -1.2923109 -1.2923109 :EIG00021: -1.2919660 -1.2919660 -1.2913921 -1.2913358 -0.3411882 :EIG00026: -0.1913393 0.0510760 0.1605216 0.2197532 0.2197532 :EIG00031: 0.2365953 0.3188707 0.3268987 0.3268987 0.3349678 :EIG00036: 0.3937737 0.4073028 0.4073028 0.4358545 0.5386980 :EIG00041: 0.6562439 0.6798257 0.6798257 0.7232977 0.7357035 :EIG00046: 0.8018040 0.8206415 0.8206415 0.9997951 1.0036262 :EIG00051: 1.0964639 1.1740750 1.1740750 1.2265751 1.2309291 :EIG00056: 1.3162576 1.3192263 1.3192263 1.5213162 1.5213162 :EIG00061: 1.5233020 1.5233020 1.5713215 1.6142451 1.6515072 :EIG00066: 1.6515072 1.6727610 1.7212221 1.7273318 1.8539599 :EIG00071: 1.9641473 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181918 0.244114 2.00000000 :BAN00031: 31 0.222356 0.268958 2.00000000 :BAN00032: 32 0.235852 0.334345 2.00000000 :BAN00033: 33 0.265549 0.334345 2.00000000 :BAN00034: 34 0.273625 0.348355 2.00000000 :BAN00035: 35 0.288014 0.376567 2.00000000 :BAN00036: 36 0.299046 0.393778 1.93043352 :BAN00037: 37 0.338870 0.422972 1.89599896 :BAN00038: 38 0.339298 0.429708 1.86962124 :BAN00039: 39 0.369623 0.524390 0.19802504 :BAN00040: 40 0.370187 0.554703 0.10592124 :BAN00041: 41 0.440053 0.662213 0.00000000 :BAN00042: 42 0.440091 0.679854 0.00000000 :BAN00043: 43 0.601607 0.820753 0.00000000 :BAN00044: 44 0.605808 0.839687 0.00000000 :BAN00045: 45 0.631678 0.911807 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88785 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236140 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2522 0.0254 2.1569 4.3516 0.0000 1.3170 1.2594 1.2163 2.4595 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1633 -0.2509 6.0953 -3.4387 0.0148 -0.5080 0.0044 -0.6613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2806 0.1788 0.4132 0.2130 6.2374 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.400402 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124203 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6257 -0.2166 0.0786 -0.2017 9.9194 -1.2921 0.0002 -2.0298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3768 0.1369 1.0544 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.176182 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878185 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0411 -2.6363 0.0086 -0.2627 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1906 0.3354 0.2219 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.116549 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304088619 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3217650987 = 26.1826106127 sum_i Sigma_oo(i)*n(i)/2= 81.974088974 *n/2= 81.9782577621 :EORB -0.684491856404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397145350 Ry :2S 001: 2S -59.323498424 Ry :2PP001: 2P* -51.025529074 Ry :2P 001: 2P -50.108121110 Ry :3S 001: 3S -5.989160106 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.588 0.000 0.000 -82.588 :1S 002: 1S -804.518843609 Ry :2S 002: 2S -99.917663791 Ry :2PP002: 2P* -88.775971809 Ry :2P 002: 2P -86.433439698 Ry :3S 002: 3S -11.515566287 Ry :3PP002: 3P* -7.843098422 Ry :3P 002: 3P -7.528850601 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.436 0.000 0.000 44.436 :1S 003: 1S -91.802670095 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059014 0.000000 14883.187770 14889.246784 :RTO002: 2 27.395358 0.000000 31233.451367 31260.846725 :RTO003: 3 71.055629 0.000000 1081.934107 1152.989737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230009 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781852 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279484 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230538 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000845 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001706 :DIS : CHARGE DISTANCE ( 0.0011217 for atom 1 spin 1) 0.0004589 :BIG check (qbig,qrms,qtot) 0.374D-03 0.464D-03 0.459D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42182 DISTAN 0.0001700 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0003602 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.560D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 4.9043 Expected 0.2806 Next 0.0638 All 4.2382 :INFO : Bounds 0.734D-01 0.200D+00 0.157D+01 0.734D-01 :DIRM : MEMORY 8/8 RESCALE 5.602 RED 4.904 PRED 0.281 NEXT 0.064 :INFO : DMIXM and Projections 0.734D-01 0.638D-01 :DIRP : |BROYD|= 0.671D-04 |PRATT|= 0.298D-03 ANGLE= 99.5 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.134D-02 ANGLE= 93.4 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279591 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230463 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.430366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.565 0.000 0.000 15.565 partial forces :FOR003: 3.ATOM 88.407 0.000 0.000 -88.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.565 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.565000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.407000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE341:341. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.21049 *10**21 V / m**2 V20 TOT/SRF= 0.18229 0.02198 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10524 0.00000 0.00000 -0.10524 0.00000 0.00000 0.00000 -0.10524 0.00000 0.00000 -0.10524 0.00000 0.00000 0.00000 0.21049 0.00000 0.00000 0.21049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.18576 *10**21 V / m**2 V20 TOT/SRF= -1.89292 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09288 0.00000 0.00000 1.09288 0.00000 0.00000 0.00000 1.09288 0.00000 0.00000 1.09288 0.00000 0.00000 0.00000 -2.18576 0.00000 0.00000 -2.18576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43289E+00 :EFG003: EFG = -1.12311 *10**21 V / m**2 V20 TOT/SRF= -0.97264 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56155 0.00000 0.00000 0.56155 0.00000 0.00000 0.00000 0.56155 0.00000 0.00000 0.56155 0.00000 0.00000 0.00000 -1.12311 0.00000 0.00000 -1.12311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.276 0.000 0.000 98.276 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.843 0.000 0.000 -132.843 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123911E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228491E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228491E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882685E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882685E-02 :DEN : DENSITY INTEGRALS = -6085.441438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52166 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52166 -0.54931 v5,v5c,v5x -1.21393 -0.45917 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69811 -0.69704 v5,v5c,v5x 0.00106 0.69811 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991588 -5.0991241 -3.4998778 -3.4998778 -3.4937800 :EIG00006: -3.4937800 -3.4920581 -3.4907221 -2.6569245 -2.6569245 :EIG00011: -2.6567054 -2.6567054 -2.6544095 -2.6541163 -1.2935136 :EIG00016: -1.2933292 -1.2928387 -1.2925668 -1.2923147 -1.2923147 :EIG00021: -1.2919698 -1.2919698 -1.2913959 -1.2913395 -0.3411895 :EIG00026: -0.1913413 0.0510751 0.1605169 0.2197493 0.2197493 :EIG00031: 0.2365878 0.3188676 0.3268948 0.3268948 0.3349643 :EIG00036: 0.3937644 0.4073001 0.4073001 0.4358452 0.5386970 :EIG00041: 0.6562431 0.6798227 0.6798227 0.7232967 0.7357000 :EIG00046: 0.8018034 0.8206410 0.8206410 0.9997945 1.0036260 :EIG00051: 1.0964630 1.1740748 1.1740748 1.2265744 1.2309282 :EIG00056: 1.3162571 1.3192249 1.3192249 1.5213162 1.5213162 :EIG00061: 1.5233014 1.5233014 1.5713206 1.6142449 1.6515066 :EIG00066: 1.6515066 1.6727605 1.7212198 1.7273320 1.8539602 :EIG00071: 1.9641462 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181916 0.244110 2.00000000 :BAN00031: 31 0.222353 0.268954 2.00000000 :BAN00032: 32 0.235850 0.334340 2.00000000 :BAN00033: 33 0.265546 0.334340 2.00000000 :BAN00034: 34 0.273621 0.348351 2.00000000 :BAN00035: 35 0.288009 0.376564 2.00000000 :BAN00036: 36 0.299043 0.393769 1.93043223 :BAN00037: 37 0.338864 0.422969 1.89600984 :BAN00038: 38 0.339292 0.429706 1.86963818 :BAN00039: 39 0.369617 0.524387 0.19800659 :BAN00040: 40 0.370182 0.554701 0.10591315 :BAN00041: 41 0.440048 0.662212 0.00000000 :BAN00042: 42 0.440086 0.679851 0.00000000 :BAN00043: 43 0.601605 0.820752 0.00000000 :BAN00044: 44 0.605806 0.839687 0.00000000 :BAN00045: 45 0.631676 0.911805 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88784 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48208 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2523 0.0254 2.1569 4.3516 0.0000 1.3170 1.2595 1.2163 2.4595 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1633 -0.2509 6.0953 -3.4387 0.0148 -0.5080 0.0044 -0.6613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2806 0.1788 0.4132 0.2130 6.2374 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.402090 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124198 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6257 -0.2166 0.0786 -0.2017 9.9194 -1.2921 0.0002 -2.0298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3768 0.1369 1.0544 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.176187 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878174 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0411 -2.6362 0.0086 -0.2627 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1906 0.3354 0.2219 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.116534 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304278866 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3217650987 = 26.1826106127 sum_i Sigma_oo(i)*n(i)/2= 81.974088974 *n/2= 81.9782577621 :EORB -0.684491856404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397154516 Ry :2S 001: 2S -59.323508786 Ry :2PP001: 2P* -51.025539342 Ry :2P 001: 2P -50.108131385 Ry :3S 001: 3S -5.989168147 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.669 0.000 0.000 -82.669 :1S 002: 1S -804.518843650 Ry :2S 002: 2S -99.917665270 Ry :2PP002: 2P* -88.775973038 Ry :2P 002: 2P -86.433440958 Ry :3S 002: 3S -11.515570220 Ry :3PP002: 3P* -7.843102345 Ry :3P 002: 3P -7.528854552 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.436 0.000 0.000 44.436 :1S 003: 1S -91.802662696 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059007 0.000000 14883.187779 14889.246786 :RTO002: 2 27.395401 0.000000 31233.451393 31260.846794 :RTO003: 3 71.055396 0.000000 1081.934105 1152.989501 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228256 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781738 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279591 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346154 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230463 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000868 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001882 :DIS : CHARGE DISTANCE ( 0.0011687 for atom 1 spin 1) 0.0004812 :BIG check (qbig,qrms,qtot) 0.390D-03 0.485D-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 5.42180 DISTAN 0.0001709 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0003679 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.550D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 1.0134 Expected 0.0638 Next 0.0484 All 1.0205 :INFO : Bounds 0.720D-01 0.200D+00 0.207D+01 0.720D-01 :DIRM : MEMORY 8/8 RESCALE 5.501 RED 1.013 PRED 0.064 NEXT 0.048 :INFO : DMIXM and Projections 0.720D-01 0.484D-01 :DIRP : |BROYD|= 0.171D-03 |PRATT|= 0.288D-03 ANGLE= 62.7 DEGREES :DIRB : |BROYD|= 0.412D-03 |PRATT|= 0.134D-02 ANGLE= 71.6 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279472 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230660 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783459 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.430376 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.607 0.000 0.000 15.607 partial forces :FOR003: 3.ATOM 88.407 0.000 0.000 -88.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.607 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.607000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.407000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE342:342. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.21396 *10**21 V / m**2 V20 TOT/SRF= 0.18529 0.02199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10698 0.00000 0.00000 -0.10698 0.00000 0.00000 0.00000 -0.10698 0.00000 0.00000 -0.10698 0.00000 0.00000 0.00000 0.21396 0.00000 0.00000 0.21396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.18669 *10**21 V / m**2 V20 TOT/SRF= -1.89373 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09334 0.00000 0.00000 1.09334 0.00000 0.00000 0.00000 1.09334 0.00000 0.00000 1.09334 0.00000 0.00000 0.00000 -2.18669 0.00000 0.00000 -2.18669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43289E+00 :EFG003: EFG = -1.12309 *10**21 V / m**2 V20 TOT/SRF= -0.97263 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56155 0.00000 0.00000 0.56155 0.00000 0.00000 0.00000 0.56155 0.00000 0.00000 0.56155 0.00000 0.00000 0.00000 -1.12309 0.00000 0.00000 -1.12309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.102 0.000 0.000 98.102 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.866 0.000 0.000 -132.866 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124087E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124087E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228686E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228686E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882798E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882798E-02 :DEN : DENSITY INTEGRALS = -6085.442271 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02766 0.52165 -0.54930 v5,v5c,v5x -1.21392 -0.45917 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69811 -0.69705 v5,v5c,v5x 0.00106 0.69811 -0.69705 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991678 -5.0991330 -3.4998677 -3.4998677 -3.4937698 :EIG00006: -3.4937698 -3.4920538 -3.4907178 -2.6569333 -2.6569333 :EIG00011: -2.6567142 -2.6567142 -2.6544188 -2.6541255 -1.2935028 :EIG00016: -1.2933185 -1.2928279 -1.2925560 -1.2923043 -1.2923043 :EIG00021: -1.2919594 -1.2919594 -1.2913857 -1.2913293 -0.3411856 :EIG00026: -0.1913359 0.0510763 0.1605222 0.2197547 0.2197547 :EIG00031: 0.2365964 0.3188708 0.3269005 0.3269005 0.3349683 :EIG00036: 0.3937738 0.4073043 0.4073043 0.4358556 0.5386990 :EIG00041: 0.6562460 0.6798281 0.6798281 0.7232978 0.7357043 :EIG00046: 0.8018053 0.8206412 0.8206412 0.9997953 1.0036250 :EIG00051: 1.0964638 1.1740758 1.1740758 1.2265756 1.2309301 :EIG00056: 1.3162596 1.3192281 1.3192281 1.5213164 1.5213164 :EIG00061: 1.5233019 1.5233019 1.5713222 1.6142460 1.6515075 :EIG00066: 1.6515075 1.6727614 1.7212231 1.7273325 1.8539588 :EIG00071: 1.9641475 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181919 0.244115 2.00000000 :BAN00031: 31 0.222358 0.268959 2.00000000 :BAN00032: 32 0.235852 0.334346 2.00000000 :BAN00033: 33 0.265550 0.334346 2.00000000 :BAN00034: 34 0.273626 0.348356 2.00000000 :BAN00035: 35 0.288015 0.376568 2.00000000 :BAN00036: 36 0.299046 0.393778 1.93043323 :BAN00037: 37 0.338870 0.422973 1.89599971 :BAN00038: 38 0.339299 0.429710 1.86962212 :BAN00039: 39 0.369624 0.524391 0.19802397 :BAN00040: 40 0.370188 0.554705 0.10592097 :BAN00041: 41 0.440053 0.662215 0.00000000 :BAN00042: 42 0.440091 0.679857 0.00000000 :BAN00043: 43 0.601608 0.820754 0.00000000 :BAN00044: 44 0.605808 0.839688 0.00000000 :BAN00045: 45 0.631678 0.911808 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88785 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2522 0.0254 2.1569 4.3516 0.0000 1.3170 1.2594 1.2163 2.4595 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1633 -0.2509 6.0953 -3.4387 0.0148 -0.5080 0.0044 -0.6613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2806 0.1788 0.4132 0.2130 6.2374 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.400527 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124191 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6257 -0.2166 0.0786 -0.2017 9.9194 -1.2921 0.0002 -2.0298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3768 0.1369 1.0544 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.176243 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878190 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0411 -2.6363 0.0086 -0.2627 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1906 0.3354 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.116552 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303970798 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3217650987 = 26.1826106127 sum_i Sigma_oo(i)*n(i)/2= 81.974088974 *n/2= 81.9782577621 :EORB -0.684491856404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397138198 Ry :2S 001: 2S -59.323494499 Ry :2PP001: 2P* -51.025524713 Ry :2P 001: 2P -50.108116789 Ry :3S 001: 3S -5.989159673 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.558 0.000 0.000 -82.558 :1S 002: 1S -804.518842447 Ry :2S 002: 2S -99.917660627 Ry :2PP002: 2P* -88.775968995 Ry :2P 002: 2P -86.433436840 Ry :3S 002: 3S -11.515559599 Ry :3PP002: 3P* -7.843091740 Ry :3P 002: 3P -7.528843877 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.442 0.000 0.000 44.442 :1S 003: 1S -91.802672911 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059014 0.000000 14883.187786 14889.246799 :RTO002: 2 27.395229 0.000000 31233.451201 31260.846430 :RTO003: 3 71.055779 0.000000 1081.934099 1152.989878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229885 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781901 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279472 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230660 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783459 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000978 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001605 :DIS : CHARGE DISTANCE ( 0.0011271 for atom 1 spin 1) 0.0004618 :BIG check (qbig,qrms,qtot) 0.376D-03 0.466D-03 0.462D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42183 DISTAN 0.0001670 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0003589 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.541D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 0.9763 Expected 0.0484 Next 0.0432 All 0.9756 :INFO : Bounds 0.738D-01 0.200D+00 0.232D+01 0.738D-01 :DIRM : MEMORY 8/8 RESCALE 5.414 RED 0.976 PRED 0.048 NEXT 0.043 :INFO : DMIXM and Projections 0.738D-01 0.432D-01 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.284D-03 ANGLE= 79.8 DEGREES :DIRB : |BROYD|= 0.337D-03 |PRATT|= 0.134D-02 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279437 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346176 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230770 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783336 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.430367 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.544 0.000 0.000 15.544 partial forces :FOR003: 3.ATOM 88.424 0.000 0.000 -88.424 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.544 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.424 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.544000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.424000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE343:343. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.21847 *10**21 V / m**2 V20 TOT/SRF= 0.18920 0.02199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10924 0.00000 0.00000 -0.10924 0.00000 0.00000 0.00000 -0.10924 0.00000 0.00000 -0.10924 0.00000 0.00000 0.00000 0.21847 0.00000 0.00000 0.21847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.18776 *10**21 V / m**2 V20 TOT/SRF= -1.89466 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09388 0.00000 0.00000 1.09388 0.00000 0.00000 0.00000 1.09388 0.00000 0.00000 1.09388 0.00000 0.00000 0.00000 -2.18776 0.00000 0.00000 -2.18776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12308 *10**21 V / m**2 V20 TOT/SRF= -0.97262 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56154 0.00000 0.00000 0.56154 0.00000 0.00000 0.00000 0.56154 0.00000 0.00000 0.56154 0.00000 0.00000 0.00000 -1.12308 0.00000 0.00000 -1.12308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.919 0.000 0.000 97.919 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.872 0.000 0.000 -132.872 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124079E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228771E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882834E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882834E-02 :DEN : DENSITY INTEGRALS = -6085.442751 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52164 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02766 0.52164 -0.54930 v5,v5c,v5x -1.21392 -0.45917 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69811 -0.69704 v5,v5c,v5x 0.00107 0.69811 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991714 -5.0991367 -3.4998577 -3.4998577 -3.4937597 :EIG00006: -3.4937597 -3.4920591 -3.4907230 -2.6569365 -2.6569365 :EIG00011: -2.6567174 -2.6567174 -2.6544225 -2.6541292 -1.2934965 :EIG00016: -1.2933122 -1.2928216 -1.2925498 -1.2922984 -1.2922984 :EIG00021: -1.2919535 -1.2919535 -1.2913799 -1.2913235 -0.3411829 :EIG00026: -0.1913322 0.0510770 0.1605277 0.2197567 0.2197567 :EIG00031: 0.2366058 0.3188698 0.3269028 0.3269028 0.3349674 :EIG00036: 0.3937843 0.4073062 0.4073062 0.4358671 0.5387006 :EIG00041: 0.6562477 0.6798313 0.6798313 0.7232979 0.7357086 :EIG00046: 0.8018065 0.8206422 0.8206422 0.9997956 1.0036248 :EIG00051: 1.0964644 1.1740767 1.1740767 1.2265774 1.2309315 :EIG00056: 1.3162618 1.3192306 1.3192306 1.5213169 1.5213169 :EIG00061: 1.5233031 1.5233031 1.5713235 1.6142458 1.6515081 :EIG00066: 1.6515081 1.6727616 1.7212263 1.7273322 1.8539579 :EIG00071: 1.9641492 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181922 0.244118 2.00000000 :BAN00031: 31 0.222360 0.268962 2.00000000 :BAN00032: 32 0.235853 0.334348 2.00000000 :BAN00033: 33 0.265552 0.334348 2.00000000 :BAN00034: 34 0.273629 0.348357 2.00000000 :BAN00035: 35 0.288018 0.376568 2.00000000 :BAN00036: 36 0.299048 0.393789 1.93043453 :BAN00037: 37 0.338874 0.422976 1.89598317 :BAN00038: 38 0.339304 0.429713 1.86959329 :BAN00039: 39 0.369625 0.524393 0.19805964 :BAN00040: 40 0.370189 0.554707 0.10592938 :BAN00041: 41 0.440056 0.662216 0.00000000 :BAN00042: 42 0.440094 0.679860 0.00000000 :BAN00043: 43 0.601609 0.820755 0.00000000 :BAN00044: 44 0.605808 0.839690 0.00000000 :BAN00045: 45 0.631681 0.911810 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88785 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236129 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2522 0.0254 2.1569 4.3516 0.0000 1.3171 1.2594 1.2162 2.4595 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1633 -0.2509 6.0953 -3.4387 0.0148 -0.5080 0.0044 -0.6613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2806 0.1788 0.4132 0.2130 6.2374 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.395894 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124185 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6257 -0.2166 0.0786 -0.2017 9.9194 -1.2921 0.0002 -2.0298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3768 0.1369 1.0544 0.2174 0.0579 0.3052 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.176290 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1906 0.3354 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.116556 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303753316 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3217650987 = 26.1826106127 sum_i Sigma_oo(i)*n(i)/2= 81.974088974 *n/2= 81.9782577621 :EORB -0.684491856404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397129718 Ry :2S 001: 2S -59.323487569 Ry :2PP001: 2P* -51.025517590 Ry :2P 001: 2P -50.108109683 Ry :3S 001: 3S -5.989154583 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.440 0.000 0.000 -82.440 :1S 002: 1S -804.518844855 Ry :2S 002: 2S -99.917659837 Ry :2PP002: 2P* -88.775968740 Ry :2P 002: 2P -86.433436517 Ry :3S 002: 3S -11.515553584 Ry :3PP002: 3P* -7.843085725 Ry :3P 002: 3P -7.528837796 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.439 0.000 0.000 44.439 :1S 003: 1S -91.802671825 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059018 0.000000 14883.187858 14889.246876 :RTO002: 2 27.395128 0.000000 31233.451311 31260.846439 :RTO003: 3 71.055923 0.000000 1081.934082 1152.990005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5229077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2354996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229825 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781987 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279437 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346176 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230770 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783336 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001051 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001417 :DIS : CHARGE DISTANCE ( 0.0011069 for atom 1 spin 1) 0.0004512 :BIG check (qbig,qrms,qtot) 0.369D-03 0.458D-03 0.451D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42188 DISTAN 0.0001650 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003503 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.534D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 0.9823 Expected 0.0432 Next 0.0495 All 0.9767 :INFO : Bounds 0.755D-01 0.200D+00 0.202D+01 0.755D-01 :DIRM : MEMORY 8/8 RESCALE 5.339 RED 0.982 PRED 0.043 NEXT 0.050 :INFO : DMIXM and Projections 0.755D-01 0.495D-01 :DIRP : |BROYD|= 0.804D-04 |PRATT|= 0.284D-03 ANGLE= 78.6 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.133D-02 ANGLE= 138.4 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230730 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783374 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.430364 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.479 0.000 0.000 15.479 partial forces :FOR003: 3.ATOM 88.433 0.000 0.000 -88.433 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.479 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.433 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.479000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.433000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE344:344. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42248E+00 :EFG001: EFG = 0.21773 *10**21 V / m**2 V20 TOT/SRF= 0.18856 0.02200 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10886 0.00000 0.00000 -0.10886 0.00000 0.00000 0.00000 -0.10886 0.00000 0.00000 -0.10886 0.00000 0.00000 0.00000 0.21773 0.00000 0.00000 0.21773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.18767 *10**21 V / m**2 V20 TOT/SRF= -1.89457 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09383 0.00000 0.00000 1.09383 0.00000 0.00000 0.00000 1.09383 0.00000 0.00000 1.09383 0.00000 0.00000 0.00000 -2.18767 0.00000 0.00000 -2.18767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12308 *10**21 V / m**2 V20 TOT/SRF= -0.97262 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56154 0.00000 0.00000 0.56154 0.00000 0.00000 0.00000 0.56154 0.00000 0.00000 0.56154 0.00000 0.00000 0.00000 -1.12308 0.00000 0.00000 -1.12308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.166 0.000 0.000 98.166 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.919 0.000 0.000 -132.919 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228719E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228719E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882852E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882852E-02 :DEN : DENSITY INTEGRALS = -6085.442145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52164 -0.45916 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02766 0.52164 -0.54930 v5,v5c,v5x -1.21392 -0.45916 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69811 -0.69705 v5,v5c,v5x 0.00107 0.69811 -0.69705 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991728 -5.0991381 -3.4998644 -3.4998644 -3.4937666 :EIG00006: -3.4937666 -3.4920620 -3.4907260 -2.6569381 -2.6569381 :EIG00011: -2.6567190 -2.6567190 -2.6544237 -2.6541304 -1.2934996 :EIG00016: -1.2933152 -1.2928246 -1.2925527 -1.2923011 -1.2923011 :EIG00021: -1.2919562 -1.2919562 -1.2913825 -1.2913261 -0.3411824 :EIG00026: -0.1913329 0.0510766 0.1605279 0.2197556 0.2197556 :EIG00031: 0.2366028 0.3188671 0.3269013 0.3269013 0.3349650 :EIG00036: 0.3937793 0.4073053 0.4073053 0.4358611 0.5386980 :EIG00041: 0.6562479 0.6798282 0.6798282 0.7232954 0.7357072 :EIG00046: 0.8018052 0.8206409 0.8206409 0.9997946 1.0036240 :EIG00051: 1.0964632 1.1740777 1.1740777 1.2265743 1.2309297 :EIG00056: 1.3162611 1.3192292 1.3192292 1.5213171 1.5213171 :EIG00061: 1.5233009 1.5233009 1.5713222 1.6142487 1.6515068 :EIG00066: 1.6515068 1.6727600 1.7212249 1.7273342 1.8539571 :EIG00071: 1.9641472 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181924 0.244116 2.00000000 :BAN00031: 31 0.222359 0.268960 2.00000000 :BAN00032: 32 0.235854 0.334347 2.00000000 :BAN00033: 33 0.265552 0.334347 2.00000000 :BAN00034: 34 0.273627 0.348354 2.00000000 :BAN00035: 35 0.288015 0.376567 2.00000000 :BAN00036: 36 0.299045 0.393784 1.93043286 :BAN00037: 37 0.338871 0.422976 1.89598681 :BAN00038: 38 0.339301 0.429713 1.86959931 :BAN00039: 39 0.369622 0.524390 0.19805548 :BAN00040: 40 0.370186 0.554705 0.10592554 :BAN00041: 41 0.440051 0.662216 0.00000000 :BAN00042: 42 0.440090 0.679857 0.00000000 :BAN00043: 43 0.601606 0.820753 0.00000000 :BAN00044: 44 0.605805 0.839689 0.00000000 :BAN00045: 45 0.631678 0.911809 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88785 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2522 0.0254 2.1569 4.3516 0.0000 1.3171 1.2594 1.2162 2.4595 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1633 -0.2509 6.0953 -3.4387 0.0148 -0.5080 0.0044 -0.6613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2806 0.1788 0.4132 0.2130 6.2374 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.396975 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6257 -0.2166 0.0786 -0.2017 9.9194 -1.2921 0.0002 -2.0298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3768 0.1369 1.0544 0.2174 0.0579 0.3052 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.176211 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878198 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1906 0.3354 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.116555 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303940483 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3217650987 = 26.1826106127 sum_i Sigma_oo(i)*n(i)/2= 81.974088974 *n/2= 81.9782577621 :EORB -0.684491856404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397145593 Ry :2S 001: 2S -59.323501696 Ry :2PP001: 2P* -51.025532050 Ry :2P 001: 2P -50.108124112 Ry :3S 001: 3S -5.989160695 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.584 0.000 0.000 -82.584 :1S 002: 1S -804.518846694 Ry :2S 002: 2S -99.917662253 Ry :2PP002: 2P* -88.775971067 Ry :2P 002: 2P -86.433438856 Ry :3S 002: 3S -11.515556514 Ry :3PP002: 3P* -7.843088633 Ry :3P 002: 3P -7.528840704 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.450 0.000 0.000 44.450 :1S 003: 1S -91.802675123 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058971 0.000000 14883.188014 14889.246985 :RTO002: 2 27.395148 0.000000 31233.451201 31260.846349 :RTO003: 3 71.055981 0.000000 1081.934087 1152.990068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5228841 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355148 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229802 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230730 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783374 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011553 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001068 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001459 :DIS : CHARGE DISTANCE ( 0.0011553 for atom 1 spin 1) 0.0004693 :BIG check (qbig,qrms,qtot) 0.385D-03 0.477D-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 5.42186 DISTAN 0.0001640 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003602 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.529D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 1.0111 Expected 0.0495 Next 0.0404 All 1.0268 :INFO : Bounds 0.735D-01 0.200D+00 0.247D+01 0.735D-01 :DIRM : MEMORY 8/8 RESCALE 5.287 RED 1.011 PRED 0.050 NEXT 0.040 :INFO : DMIXM and Projections 0.735D-01 0.404D-01 :DIRP : |BROYD|= 0.632D-04 |PRATT|= 0.272D-03 ANGLE= 85.5 DEGREES :DIRB : |BROYD|= 0.295D-03 |PRATT|= 0.133D-02 ANGLE= 35.9 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230792 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783353 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.430368 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.582 0.000 0.000 15.582 partial forces :FOR003: 3.ATOM 88.469 0.000 0.000 -88.469 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.582 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.469 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.582000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.469000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE345:345. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.21919 *10**21 V / m**2 V20 TOT/SRF= 0.18982 0.02199 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10959 0.00000 0.00000 -0.10959 0.00000 0.00000 0.00000 -0.10959 0.00000 0.00000 -0.10959 0.00000 0.00000 0.00000 0.21919 0.00000 0.00000 0.21919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.18753 *10**21 V / m**2 V20 TOT/SRF= -1.89446 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09377 0.00000 0.00000 1.09377 0.00000 0.00000 0.00000 1.09377 0.00000 0.00000 1.09377 0.00000 0.00000 0.00000 -2.18753 0.00000 0.00000 -2.18753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43288E+00 :EFG003: EFG = -1.12309 *10**21 V / m**2 V20 TOT/SRF= -0.97263 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56155 0.00000 0.00000 0.56155 0.00000 0.00000 0.00000 0.56155 0.00000 0.00000 0.56155 0.00000 0.00000 0.00000 -1.12309 0.00000 0.00000 -1.12309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.935 0.000 0.000 97.935 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.869 0.000 0.000 -132.869 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124146E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124146E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228738E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228738E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882843E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882843E-02 :DEN : DENSITY INTEGRALS = -6085.442941 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52164 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02766 0.52164 -0.54930 v5,v5c,v5x -1.21392 -0.45917 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69811 -0.69705 v5,v5c,v5x 0.00107 0.69811 -0.69705 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991714 -5.0991367 -3.4998553 -3.4998553 -3.4937574 :EIG00006: -3.4937574 -3.4920589 -3.4907229 -2.6569366 -2.6569366 :EIG00011: -2.6567175 -2.6567175 -2.6544226 -2.6541293 -1.2934960 :EIG00016: -1.2933116 -1.2928210 -1.2925491 -1.2922978 -1.2922978 :EIG00021: -1.2919529 -1.2919529 -1.2913793 -1.2913229 -0.3411831 :EIG00026: -0.1913323 0.0510771 0.1605286 0.2197569 0.2197569 :EIG00031: 0.2366076 0.3188698 0.3269031 0.3269031 0.3349674 :EIG00036: 0.3937864 0.4073064 0.4073064 0.4358694 0.5387006 :EIG00041: 0.6562477 0.6798315 0.6798315 0.7232977 0.7357095 :EIG00046: 0.8018058 0.8206423 0.8206423 0.9997956 1.0036251 :EIG00051: 1.0964642 1.1740764 1.1740764 1.2265774 1.2309316 :EIG00056: 1.3162614 1.3192307 1.3192307 1.5213168 1.5213168 :EIG00061: 1.5233031 1.5233031 1.5713236 1.6142458 1.6515082 :EIG00066: 1.6515082 1.6727612 1.7212268 1.7273319 1.8539579 :EIG00071: 1.9641490 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181923 0.244118 2.00000000 :BAN00031: 31 0.222361 0.268962 2.00000000 :BAN00032: 32 0.235853 0.334349 2.00000000 :BAN00033: 33 0.265552 0.334349 2.00000000 :BAN00034: 34 0.273630 0.348357 2.00000000 :BAN00035: 35 0.288018 0.376568 2.00000000 :BAN00036: 36 0.299048 0.393791 1.93043494 :BAN00037: 37 0.338875 0.422976 1.89597987 :BAN00038: 38 0.339305 0.429713 1.86958794 :BAN00039: 39 0.369626 0.524393 0.19806587 :BAN00040: 40 0.370190 0.554707 0.10593138 :BAN00041: 41 0.440057 0.662216 0.00000000 :BAN00042: 42 0.440095 0.679860 0.00000000 :BAN00043: 43 0.601609 0.820755 0.00000000 :BAN00044: 44 0.605809 0.839690 0.00000000 :BAN00045: 45 0.631681 0.911810 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236121 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2522 0.0254 2.1569 4.3516 0.0000 1.3171 1.2594 1.2162 2.4595 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1633 -0.2509 6.0953 -3.4387 0.0148 -0.5080 0.0044 -0.6613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2806 0.1788 0.4132 0.2130 6.2374 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.395248 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124186 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6257 -0.2166 0.0786 -0.2017 9.9194 -1.2921 0.0002 -2.0298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3768 0.1369 1.0544 0.2174 0.0579 0.3052 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.176272 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878200 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0411 -2.6363 0.0086 -0.2626 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1906 0.3354 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.116560 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303710640 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3217650987 = 26.1826106127 sum_i Sigma_oo(i)*n(i)/2= 81.974088974 *n/2= 81.9782577621 :EORB -0.684491856404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.397122772 Ry :2S 001: 2S -59.323482182 Ry :2PP001: 2P* -51.025511959 Ry :2P 001: 2P -50.108104075 Ry :3S 001: 3S -5.989152806 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.450 0.000 0.000 -82.450 :1S 002: 1S -804.518843630 Ry :2S 002: 2S -99.917658979 Ry :2PP002: 2P* -88.775967834 Ry :2P 002: 2P -86.433435618 Ry :3S 002: 3S -11.515552967 Ry :3PP002: 3P* -7.843085109 Ry :3P 002: 3P -7.528837184 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.440 0.000 0.000 44.440 :1S 003: 1S -91.802672612 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059026 0.000000 14883.187747 14889.246773 :RTO002: 2 27.395119 0.000000 31233.451227 31260.846346 :RTO003: 3 71.055927 0.000000 1081.934085 1152.990012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5229187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2354909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229842 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782002 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346154 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230792 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783353 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010925 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001063 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001419 :DIS : CHARGE DISTANCE ( 0.0010925 for atom 1 spin 1) 0.0004469 :BIG check (qbig,qrms,qtot) 0.364D-03 0.452D-03 0.447D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42187 DISTAN 0.0001639 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003467 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.522D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 0.9813 Expected 0.0404 Next 0.0924 All 0.9641 :INFO : Bounds 0.763D-01 0.200D+00 0.108D+01 0.763D-01 :DIRM : MEMORY 8/8 RESCALE 5.223 RED 0.981 PRED 0.040 NEXT 0.092 :INFO : DMIXM and Projections 0.763D-01 0.924D-01 :DIRP : |BROYD|= 0.116D-02 |PRATT|= 0.278D-03 ANGLE= 44.8 DEGREES :DIRB : |BROYD|= 0.488D-02 |PRATT|= 0.133D-02 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345486 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231779 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783603 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.430362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.485 0.000 0.000 15.485 partial forces :FOR003: 3.ATOM 88.429 0.000 0.000 -88.429 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.485 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.429 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.485000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.429000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE346:346. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42247E+00 :EFG001: EFG = 0.26463 *10**21 V / m**2 V20 TOT/SRF= 0.22918 0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13232 0.00000 0.00000 -0.13232 0.00000 0.00000 0.00000 -0.13232 0.00000 0.00000 -0.13232 0.00000 0.00000 0.00000 0.26463 0.00000 0.00000 0.26463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.18267 *10**21 V / m**2 V20 TOT/SRF= -1.89025 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09134 0.00000 0.00000 1.09134 0.00000 0.00000 0.00000 1.09134 0.00000 0.00000 1.09134 0.00000 0.00000 0.00000 -2.18267 0.00000 0.00000 -2.18267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12352 *10**21 V / m**2 V20 TOT/SRF= -0.97300 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56176 0.00000 0.00000 0.56176 0.00000 0.00000 0.00000 0.56176 0.00000 0.00000 0.56176 0.00000 0.00000 0.00000 -1.12352 0.00000 0.00000 -1.12352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.668 0.000 0.000 98.668 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.940 0.000 0.000 -132.940 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126088E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126088E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227210E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227210E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883114E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883114E-02 :DEN : DENSITY INTEGRALS = -6085.451164 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52161 -0.45906 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02768 0.52161 -0.54929 v5,v5c,v5x -1.21380 -0.45906 -0.75474 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991798 -5.0991451 -3.4997246 -3.4997246 -3.4936260 :EIG00006: -3.4936260 -3.4920853 -3.4907493 -2.6569446 -2.6569446 :EIG00011: -2.6567255 -2.6567255 -2.6544313 -2.6541381 -1.2934656 :EIG00016: -1.2932812 -1.2927889 -1.2925170 -1.2922683 -1.2922683 :EIG00021: -1.2919234 -1.2919234 -1.2913509 -1.2912945 -0.3411763 :EIG00026: -0.1913248 0.0510821 0.1605971 0.2197734 0.2197734 :EIG00031: 0.2367234 0.3188614 0.3269225 0.3269225 0.3349573 :EIG00036: 0.3939133 0.4073206 0.4073206 0.4360115 0.5386947 :EIG00041: 0.6562543 0.6798435 0.6798435 0.7232866 0.7357637 :EIG00046: 0.8017818 0.8206473 0.8206473 0.9997962 1.0036332 :EIG00051: 1.0964558 1.1740748 1.1740748 1.2265751 1.2309338 :EIG00056: 1.3162566 1.3192382 1.3192382 1.5213163 1.5213163 :EIG00061: 1.5233034 1.5233034 1.5713271 1.6142535 1.6515102 :EIG00066: 1.6515102 1.6727419 1.7212618 1.7273228 1.8539530 :EIG00071: 1.9641464 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181957 0.244146 2.00000000 :BAN00031: 31 0.222372 0.269003 2.00000000 :BAN00032: 32 0.235867 0.334371 2.00000000 :BAN00033: 33 0.265576 0.334371 2.00000000 :BAN00034: 34 0.273663 0.348373 2.00000000 :BAN00035: 35 0.288062 0.376569 2.00000000 :BAN00036: 36 0.299060 0.393918 1.93045813 :BAN00037: 37 0.338929 0.422991 1.89576942 :BAN00038: 38 0.339379 0.429728 1.86923029 :BAN00039: 39 0.369653 0.524405 0.19849777 :BAN00040: 40 0.370217 0.554721 0.10605013 :BAN00041: 41 0.440098 0.662224 0.00000000 :BAN00042: 42 0.440136 0.679872 0.00000000 :BAN00043: 43 0.601623 0.820752 0.00000000 :BAN00044: 44 0.605815 0.839697 0.00000000 :BAN00045: 45 0.631707 0.911823 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88793 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235694 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2517 0.0254 2.1569 4.3516 0.0000 1.3173 1.2587 1.2159 2.4598 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1633 -0.2509 6.0953 -3.4386 0.0148 -0.5080 0.0044 -0.6613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2806 0.1788 0.4132 0.2131 6.2369 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.348000 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124250 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6257 -0.2166 0.0786 -0.2017 9.9194 -1.2920 0.0002 -2.0299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3768 0.1370 1.0545 0.2174 0.0579 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.175644 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0412 -2.6363 0.0086 -0.2626 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1907 0.3355 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.116743 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301434190 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3217650987 = 26.1826106127 sum_i Sigma_oo(i)*n(i)/2= 81.974088974 *n/2= 81.9782577621 :EORB -0.684491856404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396826876 Ry :2S 001: 2S -59.323262674 Ry :2PP001: 2P* -51.025281375 Ry :2P 001: 2P -50.107874510 Ry :3S 001: 3S -5.989069207 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.898 0.000 0.000 -82.898 :1S 002: 1S -804.518820360 Ry :2S 002: 2S -99.917638063 Ry :2PP002: 2P* -88.775947010 Ry :2P 002: 2P -86.433414777 Ry :3S 002: 3S -11.515522339 Ry :3PP002: 3P* -7.843054432 Ry :3P 002: 3P -7.528806373 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.488 0.000 0.000 44.488 :1S 003: 1S -91.802677599 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059203 0.000000 14883.183955 14889.243158 :RTO002: 2 27.394671 0.000000 31233.449171 31260.843842 :RTO003: 3 71.056382 0.000000 1081.934099 1152.990481 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5234491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350641 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230478 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345486 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231779 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783603 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001472 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000752 :DIS : CHARGE DISTANCE ( 0.0005290 for atom 1 spin 1) 0.0002505 :BIG check (qbig,qrms,qtot) 0.176D-03 0.226D-03 0.250D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42160 DISTAN 0.0001155 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0001800 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.501D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 0.6188 Expected 0.0924 Next 0.1458 All 0.5278 :INFO : Bounds 0.145D+00 0.200D+00 0.686D+00 0.145D+00 :DIRM : MEMORY 8/8 RESCALE 5.012 RED 0.619 PRED 0.092 NEXT 0.146 :INFO : DMIXM and Projections 0.145D+00 0.146D+00 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.357D-03 ANGLE= 19.6 DEGREES :DIRB : |BROYD|= 0.476D-03 |PRATT|= 0.133D-02 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345442 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231718 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783652 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.430255 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.770 0.000 0.000 15.770 partial forces :FOR003: 3.ATOM 88.452 0.000 0.000 -88.452 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.770 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.452 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.770000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.452000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE347:347. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42248E+00 :EFG001: EFG = 0.26729 *10**21 V / m**2 V20 TOT/SRF= 0.23148 0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13365 0.00000 0.00000 -0.13365 0.00000 0.00000 0.00000 -0.13365 0.00000 0.00000 -0.13365 0.00000 0.00000 0.00000 0.26729 0.00000 0.00000 0.26729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.18218 *10**21 V / m**2 V20 TOT/SRF= -1.88982 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09109 0.00000 0.00000 1.09109 0.00000 0.00000 0.00000 1.09109 0.00000 0.00000 1.09109 0.00000 0.00000 0.00000 -2.18218 0.00000 0.00000 -2.18218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12338 *10**21 V / m**2 V20 TOT/SRF= -0.97288 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56169 0.00000 0.00000 0.56169 0.00000 0.00000 0.00000 0.56169 0.00000 0.00000 0.56169 0.00000 0.00000 0.00000 -1.12338 0.00000 0.00000 -1.12338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.858 0.000 0.000 98.858 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.979 0.000 0.000 -132.979 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126058E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227025E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227025E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883004E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883004E-02 :DEN : DENSITY INTEGRALS = -6085.451462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52161 -0.45905 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02768 0.52161 -0.54929 v5,v5c,v5x -1.21379 -0.45905 -0.75474 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991763 -5.0991416 -3.4997158 -3.4997158 -3.4936171 :EIG00006: -3.4936171 -3.4920915 -3.4907555 -2.6569409 -2.6569409 :EIG00011: -2.6567218 -2.6567218 -2.6544277 -2.6541344 -1.2934701 :EIG00016: -1.2932857 -1.2927932 -1.2925214 -1.2922725 -1.2922725 :EIG00021: -1.2919276 -1.2919276 -1.2913550 -1.2912986 -0.3411763 :EIG00026: -0.1913264 0.0510833 0.1606046 0.2197732 0.2197732 :EIG00031: 0.2367334 0.3188581 0.3269223 0.3269223 0.3349534 :EIG00036: 0.3939232 0.4073210 0.4073210 0.4360224 0.5386924 :EIG00041: 0.6562539 0.6798416 0.6798416 0.7232841 0.7357678 :EIG00046: 0.8017776 0.8206486 0.8206486 0.9997963 1.0036348 :EIG00051: 1.0964549 1.1740757 1.1740757 1.2265739 1.2309323 :EIG00056: 1.3162555 1.3192375 1.3192375 1.5213173 1.5213173 :EIG00061: 1.5233036 1.5233036 1.5713265 1.6142552 1.6515104 :EIG00066: 1.6515104 1.6727386 1.7212652 1.7273224 1.8539533 :EIG00071: 1.9641456 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181962 0.244148 2.00000000 :BAN00031: 31 0.222371 0.269005 2.00000000 :BAN00032: 32 0.235869 0.334371 2.00000000 :BAN00033: 33 0.265578 0.334371 2.00000000 :BAN00034: 34 0.273665 0.348372 2.00000000 :BAN00035: 35 0.288065 0.376568 2.00000000 :BAN00036: 36 0.299059 0.393927 1.93045901 :BAN00037: 37 0.338933 0.422991 1.89574813 :BAN00038: 38 0.339384 0.429729 1.86919368 :BAN00039: 39 0.369653 0.524404 0.19854059 :BAN00040: 40 0.370217 0.554721 0.10605859 :BAN00041: 41 0.440099 0.662224 0.00000000 :BAN00042: 42 0.440137 0.679870 0.00000000 :BAN00043: 43 0.601623 0.820750 0.00000000 :BAN00044: 44 0.605814 0.839698 0.00000000 :BAN00045: 45 0.631709 0.911823 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88793 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235664 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2517 0.0254 2.1569 4.3516 0.0000 1.3173 1.2586 1.2158 2.4599 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1633 -0.2509 6.0953 -3.4386 0.0148 -0.5080 0.0044 -0.6613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2806 0.1788 0.4132 0.2131 6.2369 0.3251 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.343383 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6257 -0.2166 0.0786 -0.2017 9.9194 -1.2921 0.0002 -2.0299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3768 0.1370 1.0545 0.2174 0.0579 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.175532 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878302 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0412 -2.6363 0.0086 -0.2626 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1907 0.3355 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.116745 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301369746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3217650987 = 26.1826106127 sum_i Sigma_oo(i)*n(i)/2= 81.974088974 *n/2= 81.9782577621 :EORB -0.684491856404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396802050 Ry :2S 001: 2S -59.323248761 Ry :2PP001: 2P* -51.025266077 Ry :2P 001: 2P -50.107859334 Ry :3S 001: 3S -5.989065337 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.029 0.000 0.000 -83.029 :1S 002: 1S -804.518823821 Ry :2S 002: 2S -99.917641891 Ry :2PP002: 2P* -88.775950762 Ry :2P 002: 2P -86.433418539 Ry :3S 002: 3S -11.515526773 Ry :3PP002: 3P* -7.843058840 Ry :3P 002: 3P -7.528810777 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.500 0.000 0.000 44.500 :1S 003: 1S -91.802669605 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059190 0.000000 14883.183751 14889.242941 :RTO002: 2 27.394761 0.000000 31233.449318 31260.844079 :RTO003: 3 71.056233 0.000000 1081.934088 1152.990322 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5234739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350342 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230610 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783024 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345442 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231718 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000737 :DIS : CHARGE DISTANCE ( 0.0005075 for atom 1 spin 1) 0.0002373 :BIG check (qbig,qrms,qtot) 0.169D-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 5.42159 DISTAN 0.0001074 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0001691 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 0.9348 Expected 0.1458 Next 0.0680 All 0.9387 :INFO : Bounds 0.154D+00 0.200D+00 0.147D+01 0.154D+00 :DIRM : MEMORY 8/8 RESCALE 4.843 RED 0.935 PRED 0.146 NEXT 0.068 :INFO : DMIXM and Projections 0.154D+00 0.680D-01 :DIRP : |BROYD|= 0.397D-03 |PRATT|= 0.342D-03 ANGLE= 46.9 DEGREES :DIRB : |BROYD|= 0.807D-03 |PRATT|= 0.133D-02 ANGLE= 76.5 DEGREES MSEC1 MIXING SCHEME WITH 0.154 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278798 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231479 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783661 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.430248 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.829 0.000 0.000 15.829 partial forces :FOR003: 3.ATOM 88.479 0.000 0.000 -88.479 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.829 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.479 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.829000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.479000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE348:348. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42249E+00 :EFG001: EFG = 0.26653 *10**21 V / m**2 V20 TOT/SRF= 0.23083 0.02223 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13327 0.00000 0.00000 -0.13327 0.00000 0.00000 0.00000 -0.13327 0.00000 0.00000 -0.13327 0.00000 0.00000 0.00000 0.26653 0.00000 0.00000 0.26653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.18209 *10**21 V / m**2 V20 TOT/SRF= -1.88975 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09105 0.00000 0.00000 1.09105 0.00000 0.00000 0.00000 1.09105 0.00000 0.00000 1.09105 0.00000 0.00000 0.00000 -2.18209 0.00000 0.00000 -2.18209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12286 *10**21 V / m**2 V20 TOT/SRF= -0.97243 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 -1.12286 0.00000 0.00000 -1.12286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.918 0.000 0.000 98.918 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.037 0.000 0.000 -133.037 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227025E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227025E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882671E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882671E-02 :DEN : DENSITY INTEGRALS = -6085.451337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52162 -0.45903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02768 0.52162 -0.54929 v5,v5c,v5x -1.21379 -0.45903 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00108 0.69815 -0.69707 v5,v5c,v5x 0.00108 0.69815 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991701 -5.0991354 -3.4997121 -3.4997121 -3.4936135 :EIG00006: -3.4936135 -3.4920996 -3.4907636 -2.6569344 -2.6569344 :EIG00011: -2.6567153 -2.6567153 -2.6544215 -2.6541282 -1.2934797 :EIG00016: -1.2932953 -1.2928030 -1.2925311 -1.2922814 -1.2922814 :EIG00021: -1.2919365 -1.2919365 -1.2913639 -1.2913075 -0.3411769 :EIG00026: -0.1913295 0.0510865 0.1606110 0.2197712 0.2197712 :EIG00031: 0.2367399 0.3188535 0.3269204 0.3269204 0.3349470 :EIG00036: 0.3939288 0.4073205 0.4073205 0.4360285 0.5386910 :EIG00041: 0.6562525 0.6798383 0.6798383 0.7232821 0.7357698 :EIG00046: 0.8017725 0.8206525 0.8206525 0.9997973 1.0036379 :EIG00051: 1.0964553 1.1740776 1.1740776 1.2265744 1.2309306 :EIG00056: 1.3162550 1.3192366 1.3192366 1.5213197 1.5213197 :EIG00061: 1.5233066 1.5233066 1.5713260 1.6142557 1.6515118 :EIG00066: 1.6515118 1.6727351 1.7212691 1.7273212 1.8539558 :EIG00071: 1.9641459 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181966 0.244148 2.00000000 :BAN00031: 31 0.222369 0.269006 2.00000000 :BAN00032: 32 0.235870 0.334369 2.00000000 :BAN00033: 33 0.265580 0.334369 2.00000000 :BAN00034: 34 0.273665 0.348368 2.00000000 :BAN00035: 35 0.288065 0.376566 2.00000000 :BAN00036: 36 0.299058 0.393933 1.93045998 :BAN00037: 37 0.338934 0.422991 1.89573437 :BAN00038: 38 0.339387 0.429729 1.86916843 :BAN00039: 39 0.369651 0.524402 0.19857525 :BAN00040: 40 0.370215 0.554721 0.10606197 :BAN00041: 41 0.440098 0.662223 0.00000000 :BAN00042: 42 0.440136 0.679867 0.00000000 :BAN00043: 43 0.601623 0.820748 0.00000000 :BAN00044: 44 0.605814 0.839698 0.00000000 :BAN00045: 45 0.631712 0.911824 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88793 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2517 0.0254 2.1569 4.3516 0.0000 1.3174 1.2586 1.2158 2.4599 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1633 -0.2509 6.0953 -3.4386 0.0148 -0.5080 0.0044 -0.6613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2806 0.1788 0.4132 0.2131 6.2369 0.3251 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.339672 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124279 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6257 -0.2166 0.0786 -0.2017 9.9194 -1.2921 0.0002 -2.0299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3768 0.1370 1.0545 0.2174 0.0579 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.175428 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0412 -2.6363 0.0086 -0.2626 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1907 0.3355 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.116714 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301453173 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3217650987 = 26.1826106127 sum_i Sigma_oo(i)*n(i)/2= 81.974088974 *n/2= 81.9782577621 :EORB -0.684491856404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396780766 Ry :2S 001: 2S -59.323242290 Ry :2PP001: 2P* -51.025257881 Ry :2P 001: 2P -50.107851284 Ry :3S 001: 3S -5.989066018 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.114 0.000 0.000 -83.114 :1S 002: 1S -804.518831562 Ry :2S 002: 2S -99.917648992 Ry :2PP002: 2P* -88.775957834 Ry :2P 002: 2P -86.433425616 Ry :3S 002: 3S -11.515536240 Ry :3PP002: 3P* -7.843068298 Ry :3P 002: 3P -7.528820255 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.519 0.000 0.000 44.519 :1S 003: 1S -91.802657357 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059165 0.000000 14883.183886 14889.243051 :RTO002: 2 27.394982 0.000000 31233.450093 31260.845075 :RTO003: 3 71.055965 0.000000 1081.934065 1152.990030 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5234563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350310 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230772 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278798 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231479 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783661 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005275 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000888 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000774 :DIS : CHARGE DISTANCE ( 0.0005275 for atom 1 spin 1) 0.0002312 :BIG check (qbig,qrms,qtot) 0.176D-03 0.221D-03 0.231D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42166 DISTAN 0.0000936 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0001664 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 0.9295 Expected 0.0680 Next 0.3539 All 0.9773 :INFO : Bounds 0.158D+00 0.200D+00 0.283D+00 0.158D+00 :DIRM : MEMORY 8/8 RESCALE 4.735 RED 0.929 PRED 0.068 NEXT 0.354 :INFO : DMIXM and Projections 0.158D+00 0.354D+00 :DIRP : |BROYD|= 0.983D-03 |PRATT|= 0.298D-03 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.456D-02 |PRATT|= 0.133D-02 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.158 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277731 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345097 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783731 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.430248 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.804 0.000 0.000 15.804 partial forces :FOR003: 3.ATOM 88.518 0.000 0.000 -88.518 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.804 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.518 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.804000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.518000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE349:349. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42252E+00 :EFG001: EFG = 0.31671 *10**21 V / m**2 V20 TOT/SRF= 0.27428 0.02243 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15835 0.00000 0.00000 -0.15835 0.00000 0.00000 0.00000 -0.15835 0.00000 0.00000 -0.15835 0.00000 0.00000 0.00000 0.31671 0.00000 0.00000 0.31671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.17991 *10**21 V / m**2 V20 TOT/SRF= -1.88786 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08996 0.00000 0.00000 1.08996 0.00000 0.00000 0.00000 1.08996 0.00000 0.00000 1.08996 0.00000 0.00000 0.00000 -2.17991 0.00000 0.00000 -2.17991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12308 *10**21 V / m**2 V20 TOT/SRF= -0.97262 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56154 0.00000 0.00000 0.56154 0.00000 0.00000 0.00000 0.56154 0.00000 0.00000 0.56154 0.00000 0.00000 0.00000 -1.12308 0.00000 0.00000 -1.12308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.841 0.000 0.000 99.841 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.224 0.000 0.000 -133.224 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225571E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225571E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882885E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882885E-02 :DEN : DENSITY INTEGRALS = -6085.458333 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52157 -0.45889 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02772 0.52157 -0.54928 v5,v5c,v5x -1.21365 -0.45889 -0.75475 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991847 -5.0991499 -3.4995655 -3.4995655 -3.4934663 :EIG00006: -3.4934663 -3.4921315 -3.4907955 -2.6569478 -2.6569478 :EIG00011: -2.6567288 -2.6567288 -2.6544356 -2.6541423 -1.2934573 :EIG00016: -1.2932729 -1.2927790 -1.2925071 -1.2922591 -1.2922591 :EIG00021: -1.2919143 -1.2919143 -1.2913425 -1.2912861 -0.3411647 :EIG00026: -0.1913204 0.0510950 0.1606998 0.2197968 0.2197968 :EIG00031: 0.2368795 0.3188460 0.3269471 0.3269471 0.3349395 :EIG00036: 0.3940775 0.4073412 0.4073412 0.4361920 0.5386802 :EIG00041: 0.6562602 0.6798486 0.6798486 0.7232673 0.7358313 :EIG00046: 0.8017471 0.8206589 0.8206589 0.9997974 1.0036459 :EIG00051: 1.0964499 1.1740820 1.1740820 1.2265667 1.2309284 :EIG00056: 1.3162506 1.3192440 1.3192440 1.5213222 1.5213222 :EIG00061: 1.5233053 1.5233053 1.5713277 1.6142716 1.6515132 :EIG00066: 1.6515132 1.6727140 1.7213105 1.7273164 1.8539485 :EIG00071: 1.9641447 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182015 0.244185 2.00000000 :BAN00031: 31 0.222387 0.269057 2.00000000 :BAN00032: 32 0.235894 0.334400 2.00000000 :BAN00033: 33 0.265615 0.334400 2.00000000 :BAN00034: 34 0.273709 0.348390 2.00000000 :BAN00035: 35 0.288120 0.376572 2.00000000 :BAN00036: 36 0.299069 0.394082 1.93049214 :BAN00037: 37 0.339003 0.423014 1.89549077 :BAN00038: 38 0.339476 0.429754 1.86873256 :BAN00039: 39 0.369686 0.524416 0.19908445 :BAN00040: 40 0.370250 0.554737 0.10620008 :BAN00041: 41 0.440144 0.662231 0.00000000 :BAN00042: 42 0.440181 0.679877 0.00000000 :BAN00043: 43 0.601636 0.820742 0.00000000 :BAN00044: 44 0.605817 0.839707 0.00000000 :BAN00045: 45 0.631742 0.911840 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88802 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2512 0.0254 2.1569 4.3516 0.0000 1.3176 1.2578 1.2154 2.4603 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1632 -0.2509 6.0953 -3.4385 0.0148 -0.5080 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2807 0.1789 0.4133 0.2131 6.2364 0.3251 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.285837 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6257 -0.2166 0.0786 -0.2017 9.9194 -1.2920 0.0002 -2.0299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3768 0.1370 1.0546 0.2175 0.0579 0.3053 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.174576 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878426 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1380 -4.7827 6.0412 -2.6363 0.0086 -0.2626 0.0015 -0.4353 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2389 0.1907 0.3355 0.2220 0.0987 0.2565 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.116911 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.299061411 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3217650987 = 26.1826106127 sum_i Sigma_oo(i)*n(i)/2= 81.974088974 *n/2= 81.9782577621 :EORB -0.684491856404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396552582 Ry :2S 001: 2S -59.323061548 Ry :2PP001: 2P* -51.025070205 Ry :2P 001: 2P -50.107664250 Ry :3S 001: 3S -5.988975078 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.663 0.000 0.000 -83.663 :1S 002: 1S -804.518827827 Ry :2S 002: 2S -99.917642509 Ry :2PP002: 2P* -88.775952195 Ry :2P 002: 2P -86.433419867 Ry :3S 002: 3S -11.515513835 Ry :3PP002: 3P* -7.843045786 Ry :3P 002: 3P -7.528797507 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.581 0.000 0.000 44.581 :1S 003: 1S -91.802653696 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059160 0.000000 14883.181519 14889.240679 :RTO002: 2 27.394739 0.000000 31233.448435 31260.843174 :RTO003: 3 71.056656 0.000000 1081.934026 1152.990682 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240746 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345006 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231707 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784260 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277731 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345097 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783731 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000932 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000497 :DIS : CHARGE DISTANCE ( 0.0001763 for atom 1 spin 1) 0.0001064 :BIG check (qbig,qrms,qtot) 0.588D-04 0.839D-04 0.106D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42147 DISTAN 0.0000495 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000456 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 0.4210 Expected 0.3539 Next 0.8163 All 0.2904 :INFO : Bounds 0.315D+00 0.200D+00 0.122D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 4.451 RED 0.421 PRED 0.354 NEXT 0.816 :INFO : DMIXM and Projections 0.122D+00 0.816D+00 :DIRP : |BROYD|= 0.221D-03 |PRATT|= 0.115D-03 ANGLE= 24.7 DEGREES :DIRB : |BROYD|= 0.888D-03 |PRATT|= 0.299D-03 ANGLE= 34.7 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277878 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345230 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232053 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783779 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.430120 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.178 0.000 0.000 16.178 partial forces :FOR003: 3.ATOM 88.643 0.000 0.000 -88.643 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.178 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.643 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.178000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.643000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE350:350. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42252E+00 :EFG001: EFG = 0.31636 *10**21 V / m**2 V20 TOT/SRF= 0.27398 0.02247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15818 0.00000 0.00000 -0.15818 0.00000 0.00000 0.00000 -0.15818 0.00000 0.00000 -0.15818 0.00000 0.00000 0.00000 0.31636 0.00000 0.00000 0.31636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.18079 *10**21 V / m**2 V20 TOT/SRF= -1.88862 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09040 0.00000 0.00000 1.09040 0.00000 0.00000 0.00000 1.09040 0.00000 0.00000 1.09040 0.00000 0.00000 0.00000 -2.18079 0.00000 0.00000 -2.18079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12281 *10**21 V / m**2 V20 TOT/SRF= -0.97238 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56140 0.00000 0.00000 0.56140 0.00000 0.00000 0.00000 0.56140 0.00000 0.00000 0.56140 0.00000 0.00000 0.00000 -1.12281 0.00000 0.00000 -1.12281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.881 0.000 0.000 99.881 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.223 0.000 0.000 -133.223 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127684E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225459E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225459E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882683E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882683E-02 :DEN : DENSITY INTEGRALS = -6085.455703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52157 -0.45888 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52157 -0.54929 v5,v5c,v5x -1.21364 -0.45888 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991777 -5.0991429 -3.4995823 -3.4995823 -3.4934833 :EIG00006: -3.4934833 -3.4921575 -3.4908216 -2.6569407 -2.6569407 :EIG00011: -2.6567216 -2.6567216 -2.6544282 -2.6541349 -1.2934687 :EIG00016: -1.2932843 -1.2927904 -1.2925186 -1.2922692 -1.2922692 :EIG00021: -1.2919244 -1.2919244 -1.2913523 -1.2912959 -0.3411665 :EIG00026: -0.1913257 0.0510970 0.1606987 0.2197865 0.2197865 :EIG00031: 0.2368738 0.3188324 0.3269366 0.3269366 0.3349233 :EIG00036: 0.3940673 0.4073344 0.4073344 0.4361804 0.5386790 :EIG00041: 0.6562577 0.6798380 0.6798380 0.7232616 0.7358249 :EIG00046: 0.8017419 0.8206625 0.8206625 0.9997945 1.0036470 :EIG00051: 1.0964505 1.1740829 1.1740829 1.2265643 1.2309265 :EIG00056: 1.3162481 1.3192407 1.3192407 1.5213230 1.5213230 :EIG00061: 1.5233076 1.5233076 1.5713260 1.6142716 1.6515111 :EIG00066: 1.6515111 1.6727112 1.7213081 1.7273149 1.8539501 :EIG00071: 1.9641436 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182015 0.244178 2.00000000 :BAN00031: 31 0.222379 0.269048 2.00000000 :BAN00032: 32 0.235891 0.334388 2.00000000 :BAN00033: 33 0.265611 0.334388 2.00000000 :BAN00034: 34 0.273700 0.348375 2.00000000 :BAN00035: 35 0.288110 0.376563 2.00000000 :BAN00036: 36 0.299063 0.394072 1.93048980 :BAN00037: 37 0.338992 0.423009 1.89549141 :BAN00038: 38 0.339466 0.429749 1.86872865 :BAN00039: 39 0.369670 0.524408 0.19910182 :BAN00040: 40 0.370234 0.554735 0.10618832 :BAN00041: 41 0.440131 0.662229 0.00000000 :BAN00042: 42 0.440169 0.679867 0.00000000 :BAN00043: 43 0.601629 0.820739 0.00000000 :BAN00044: 44 0.605810 0.839705 0.00000000 :BAN00045: 45 0.631741 0.911837 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2523 0.0254 2.1568 4.3516 0.0000 1.3181 1.2561 1.2140 2.4641 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2515 6.0950 -3.4387 0.0150 -0.5050 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1783 0.4134 0.2129 6.2374 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.139385 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124122 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6304 -0.2164 0.0772 -0.2020 9.9194 -1.2921 0.0002 -2.0315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3720 0.1371 1.0558 0.2173 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.180149 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878158 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7842 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1903 0.3355 0.2219 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117617 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301754791 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.32749996 = 26.1826815164 sum_i Sigma_oo(i)*n(i)/2= 81.9746066537 *n/2= 81.9909101824 :EORB -0.685508718904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396672148 Ry :2S 001: 2S -59.323141322 Ry :2PP001: 2P* -51.025155533 Ry :2P 001: 2P -50.107749073 Ry :3S 001: 3S -5.988996778 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.705 0.000 0.000 -83.705 :1S 002: 1S -804.518831912 Ry :2S 002: 2S -99.917647771 Ry :2PP002: 2P* -88.775957144 Ry :2P 002: 2P -86.433424857 Ry :3S 002: 3S -11.515524428 Ry :3PP002: 3P* -7.843056401 Ry :3P 002: 3P -7.528808195 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.581 0.000 0.000 44.581 :1S 003: 1S -91.802640857 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057100 0.000000 14883.183092 14889.240192 :RTO002: 2 27.391378 0.000000 31233.448716 31260.840094 :RTO003: 3 71.055718 0.000000 1081.934002 1152.989720 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5233090 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2354020 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229201 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781580 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277878 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345230 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232053 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783779 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002715 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002063 :DIS : CHARGE DISTANCE ( 0.0006339 for atom 1 spin 1) 0.0003706 :BIG check (qbig,qrms,qtot) 0.211D-03 0.294D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42148 DISTAN 0.0000978 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002113 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 3.5602 Expected 0.8163 Next 0.1862 All 4.3406 :INFO : Bounds 0.612D-01 0.200D+00 0.537D+00 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 4.452 RED 3.560 PRED 0.816 NEXT 0.186 :INFO : DMIXM and Projections 0.612D-01 0.186D+00 :DIRP : |BROYD|= 0.712D-04 |PRATT|= 0.114D-03 ANGLE= 71.2 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.648D-03 ANGLE= 60.7 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277812 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232100 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433321 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.176 0.000 0.000 16.176 partial forces :FOR003: 3.ATOM 88.642 0.000 0.000 -88.642 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.176 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.642 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.176000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.642000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE351:351. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.31573 *10**21 V / m**2 V20 TOT/SRF= 0.27343 0.02246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15786 0.00000 0.00000 -0.15786 0.00000 0.00000 0.00000 -0.15786 0.00000 0.00000 -0.15786 0.00000 0.00000 0.00000 0.31573 0.00000 0.00000 0.31573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.18157 *10**21 V / m**2 V20 TOT/SRF= -1.88929 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09078 0.00000 0.00000 1.09078 0.00000 0.00000 0.00000 1.09078 0.00000 0.00000 1.09078 0.00000 0.00000 0.00000 -2.18157 0.00000 0.00000 -2.18157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12287 *10**21 V / m**2 V20 TOT/SRF= -0.97243 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 -1.12287 0.00000 0.00000 -1.12287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.921 0.000 0.000 99.921 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.275 0.000 0.000 -133.275 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225645E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225645E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882784E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882784E-02 :DEN : DENSITY INTEGRALS = -6085.456468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52156 -0.45888 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02772 0.52156 -0.54928 v5,v5c,v5x -1.21364 -0.45888 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991858 -5.0991511 -3.4995699 -3.4995699 -3.4934709 :EIG00006: -3.4934709 -3.4921377 -3.4908017 -2.6569488 -2.6569488 :EIG00011: -2.6567297 -2.6567297 -2.6544363 -2.6541430 -1.2934661 :EIG00016: -1.2932817 -1.2927879 -1.2925161 -1.2922670 -1.2922670 :EIG00021: -1.2919221 -1.2919221 -1.2913501 -1.2912938 -0.3411632 :EIG00026: -0.1913220 0.0510973 0.1607056 0.2197982 0.2197982 :EIG00031: 0.2368831 0.3188443 0.3269472 0.3269472 0.3349380 :EIG00036: 0.3940780 0.4073419 0.4073419 0.4361910 0.5386776 :EIG00041: 0.6562594 0.6798439 0.6798439 0.7232646 0.7358296 :EIG00046: 0.8017459 0.8206604 0.8206604 0.9997963 1.0036458 :EIG00051: 1.0964522 1.1740852 1.1740852 1.2265629 1.2309254 :EIG00056: 1.3162498 1.3192423 1.3192423 1.5213237 1.5213237 :EIG00061: 1.5233053 1.5233053 1.5713260 1.6142754 1.6515121 :EIG00066: 1.6515121 1.6727135 1.7213110 1.7273184 1.8539482 :EIG00071: 1.9641450 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182020 0.244187 2.00000000 :BAN00031: 31 0.222387 0.269059 2.00000000 :BAN00032: 32 0.235898 0.334400 2.00000000 :BAN00033: 33 0.265618 0.334400 2.00000000 :BAN00034: 34 0.273710 0.348390 2.00000000 :BAN00035: 35 0.288121 0.376572 2.00000000 :BAN00036: 36 0.299067 0.394082 1.93049097 :BAN00037: 37 0.339004 0.423016 1.89548574 :BAN00038: 38 0.339478 0.429756 1.86872439 :BAN00039: 39 0.369685 0.524414 0.19909902 :BAN00040: 40 0.370249 0.554736 0.10619987 :BAN00041: 41 0.440141 0.662231 0.00000000 :BAN00042: 42 0.440178 0.679873 0.00000000 :BAN00043: 43 0.601633 0.820739 0.00000000 :BAN00044: 44 0.605813 0.839706 0.00000000 :BAN00045: 45 0.631742 0.911840 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88802 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235933 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2522 0.0254 2.1568 4.3516 0.0000 1.3181 1.2561 1.2140 2.4640 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2515 6.0950 -3.4387 0.0150 -0.5050 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1783 0.4134 0.2129 6.2373 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.141944 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124139 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6304 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3720 0.1371 1.0558 0.2173 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.180244 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878184 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7842 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1903 0.3355 0.2220 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117662 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301436317 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.32749996 = 26.1826815164 sum_i Sigma_oo(i)*n(i)/2= 81.9746066537 *n/2= 81.9909101824 :EORB -0.685508718904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396644779 Ry :2S 001: 2S -59.323118966 Ry :2PP001: 2P* -51.025132484 Ry :2P 001: 2P -50.107726087 Ry :3S 001: 3S -5.988981638 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.713 0.000 0.000 -83.713 :1S 002: 1S -804.518837319 Ry :2S 002: 2S -99.917650490 Ry :2PP002: 2P* -88.775960320 Ry :2P 002: 2P -86.433427975 Ry :3S 002: 3S -11.515522323 Ry :3PP002: 3P* -7.843054270 Ry :3P 002: 3P -7.528805993 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.588 0.000 0.000 44.588 :1S 003: 1S -91.802648325 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057076 0.000000 14883.182972 14889.240048 :RTO002: 2 27.391376 0.000000 31233.448728 31260.840104 :RTO003: 3 71.056079 0.000000 1081.933997 1152.990076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5234223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353028 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229367 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277812 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232100 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005823 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002624 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001704 :DIS : CHARGE DISTANCE ( 0.0005823 for atom 1 spin 1) 0.0003384 :BIG check (qbig,qrms,qtot) 0.194D-03 0.270D-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 5.42151 DISTAN 0.0000945 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002012 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 0.9594 Expected 0.1862 Next 0.1622 All 0.9528 :INFO : Bounds 0.643D-01 0.200D+00 0.617D+00 0.643D-01 :DIRM : MEMORY 8/8 RESCALE 4.450 RED 0.959 PRED 0.186 NEXT 0.162 :INFO : DMIXM and Projections 0.643D-01 0.162D+00 :DIRP : |BROYD|= 0.246D-03 |PRATT|= 0.115D-03 ANGLE= 122.9 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.648D-03 ANGLE= 121.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345036 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232301 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783853 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433297 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.208 0.000 0.000 16.208 partial forces :FOR003: 3.ATOM 88.687 0.000 0.000 -88.687 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.208 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.687 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.208000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.687000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE352:352. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42251E+00 :EFG001: EFG = 0.32729 *10**21 V / m**2 V20 TOT/SRF= 0.28344 0.02249 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16365 0.00000 0.00000 -0.16365 0.00000 0.00000 0.00000 -0.16365 0.00000 0.00000 -0.16365 0.00000 0.00000 0.00000 0.32729 0.00000 0.00000 0.32729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.17985 *10**21 V / m**2 V20 TOT/SRF= -1.88781 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08993 0.00000 0.00000 1.08993 0.00000 0.00000 0.00000 1.08993 0.00000 0.00000 1.08993 0.00000 0.00000 0.00000 -2.17985 0.00000 0.00000 -2.17985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12292 *10**21 V / m**2 V20 TOT/SRF= -0.97247 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56146 0.00000 0.00000 0.56146 0.00000 0.00000 0.00000 0.56146 0.00000 0.00000 0.56146 0.00000 0.00000 0.00000 -1.12292 0.00000 0.00000 -1.12292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.765 0.000 0.000 99.765 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.154 0.000 0.000 -133.154 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128178E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128178E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225126E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225126E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882711E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882711E-02 :DEN : DENSITY INTEGRALS = -6085.456801 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52158 -0.45887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52158 -0.54929 v5,v5c,v5x -1.21363 -0.45887 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69819 -0.69710 v5,v5c,v5x 0.00109 0.69819 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991751 -5.0991403 -3.4995653 -3.4995653 -3.4934662 :EIG00006: -3.4934662 -3.4921803 -3.4908444 -2.6569381 -2.6569381 :EIG00011: -2.6567190 -2.6567190 -2.6544260 -2.6541327 -1.2934599 :EIG00016: -1.2932755 -1.2927813 -1.2925094 -1.2922607 -1.2922607 :EIG00021: -1.2919159 -1.2919159 -1.2913440 -1.2912876 -0.3411673 :EIG00026: -0.1913251 0.0510973 0.1607047 0.2197800 0.2197800 :EIG00031: 0.2368884 0.3188214 0.3269319 0.3269319 0.3349097 :EIG00036: 0.3940844 0.4073311 0.4073311 0.4362006 0.5386816 :EIG00041: 0.6562584 0.6798380 0.6798380 0.7232584 0.7358319 :EIG00046: 0.8017365 0.8206654 0.8206654 0.9997934 1.0036493 :EIG00051: 1.0964482 1.1740800 1.1740800 1.2265674 1.2309298 :EIG00056: 1.3162471 1.3192425 1.3192425 1.5213219 1.5213219 :EIG00061: 1.5233106 1.5233106 1.5713279 1.6142679 1.6515111 :EIG00066: 1.6515111 1.6727075 1.7213123 1.7273093 1.8539505 :EIG00071: 1.9641436 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182015 0.244177 2.00000000 :BAN00031: 31 0.222375 0.269046 2.00000000 :BAN00032: 32 0.235886 0.334382 2.00000000 :BAN00033: 33 0.265608 0.334382 2.00000000 :BAN00034: 34 0.273699 0.348365 2.00000000 :BAN00035: 35 0.288108 0.376555 2.00000000 :BAN00036: 36 0.299064 0.394089 1.93049611 :BAN00037: 37 0.338991 0.423006 1.89545710 :BAN00038: 38 0.339470 0.429746 1.86865663 :BAN00039: 39 0.369662 0.524407 0.19918821 :BAN00040: 40 0.370227 0.554738 0.10620195 :BAN00041: 41 0.440132 0.662230 0.00000000 :BAN00042: 42 0.440169 0.679867 0.00000000 :BAN00043: 43 0.601629 0.820740 0.00000000 :BAN00044: 44 0.605809 0.839706 0.00000000 :BAN00045: 45 0.631746 0.911838 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2523 0.0254 2.1568 4.3516 0.0000 1.3182 1.2559 1.2140 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2515 6.0950 -3.4387 0.0150 -0.5050 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1783 0.4134 0.2129 6.2373 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.127088 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124111 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6304 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3720 0.1371 1.0558 0.2173 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.180037 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878155 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7842 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1903 0.3355 0.2219 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117614 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301503196 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.32749996 = 26.1826815164 sum_i Sigma_oo(i)*n(i)/2= 81.9746066537 *n/2= 81.9909101824 :EORB -0.685508718904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396642247 Ry :2S 001: 2S -59.323117488 Ry :2PP001: 2P* -51.025130657 Ry :2P 001: 2P -50.107724297 Ry :3S 001: 3S -5.988992015 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.637 0.000 0.000 -83.637 :1S 002: 1S -804.518822948 Ry :2S 002: 2S -99.917639821 Ry :2PP002: 2P* -88.775949133 Ry :2P 002: 2P -86.433416853 Ry :3S 002: 3S -11.515515408 Ry :3PP002: 3P* -7.843047400 Ry :3P 002: 3P -7.528799187 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.572 0.000 0.000 44.572 :1S 003: 1S -91.802639107 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057183 0.000000 14883.182508 14889.239691 :RTO002: 2 27.391196 0.000000 31233.448278 31260.839475 :RTO003: 3 71.055611 0.000000 1081.934010 1152.989621 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5233157 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2354127 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229090 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781550 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345036 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232301 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783853 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003051 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002163 :DIS : CHARGE DISTANCE ( 0.0006757 for atom 1 spin 1) 0.0003990 :BIG check (qbig,qrms,qtot) 0.225D-03 0.315D-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 5.42143 DISTAN 0.0001083 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002328 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 1.1516 Expected 0.1622 Next 0.1429 All 1.1568 :INFO : Bounds 0.556D-01 0.200D+00 0.700D+00 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 4.453 RED 1.152 PRED 0.162 NEXT 0.143 :INFO : DMIXM and Projections 0.556D-01 0.143D+00 :DIRP : |BROYD|= 0.266D-04 |PRATT|= 0.114D-03 ANGLE= 102.6 DEGREES :DIRB : |BROYD|= 0.743D-04 |PRATT|= 0.648D-03 ANGLE= 79.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433321 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.128 0.000 0.000 16.128 partial forces :FOR003: 3.ATOM 88.582 0.000 0.000 -88.582 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.128 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.582 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.128000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.582000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE353:353. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42251E+00 :EFG001: EFG = 0.32697 *10**21 V / m**2 V20 TOT/SRF= 0.28316 0.02249 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16348 0.00000 0.00000 -0.16348 0.00000 0.00000 0.00000 -0.16348 0.00000 0.00000 -0.16348 0.00000 0.00000 0.00000 0.32697 0.00000 0.00000 0.32697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.17976 *10**21 V / m**2 V20 TOT/SRF= -1.88773 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08988 0.00000 0.00000 1.08988 0.00000 0.00000 0.00000 1.08988 0.00000 0.00000 1.08988 0.00000 0.00000 0.00000 -2.17976 0.00000 0.00000 -2.17976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12294 *10**21 V / m**2 V20 TOT/SRF= -0.97249 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56147 0.00000 0.00000 0.56147 0.00000 0.00000 0.00000 0.56147 0.00000 0.00000 0.56147 0.00000 0.00000 0.00000 -1.12294 0.00000 0.00000 -1.12294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.820 0.000 0.000 99.820 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.165 0.000 0.000 -133.165 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128166E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225127E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225127E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882731E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882731E-02 :DEN : DENSITY INTEGRALS = -6085.456873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52158 -0.45887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52158 -0.54929 v5,v5c,v5x -1.21362 -0.45887 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69819 -0.69710 v5,v5c,v5x 0.00109 0.69819 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991758 -5.0991411 -3.4995654 -3.4995654 -3.4934663 :EIG00006: -3.4934663 -3.4921782 -3.4908423 -2.6569389 -2.6569389 :EIG00011: -2.6567198 -2.6567198 -2.6544267 -2.6541334 -1.2934600 :EIG00016: -1.2932756 -1.2927814 -1.2925095 -1.2922608 -1.2922608 :EIG00021: -1.2919160 -1.2919160 -1.2913441 -1.2912877 -0.3411671 :EIG00026: -0.1913249 0.0510970 0.1607048 0.2197808 0.2197808 :EIG00031: 0.2368882 0.3188222 0.3269326 0.3269326 0.3349109 :EIG00036: 0.3940841 0.4073316 0.4073316 0.4362002 0.5386810 :EIG00041: 0.6562585 0.6798382 0.6798382 0.7232584 0.7358320 :EIG00046: 0.8017367 0.8206647 0.8206647 0.9997934 1.0036490 :EIG00051: 1.0964480 1.1740802 1.1740802 1.2265668 1.2309295 :EIG00056: 1.3162471 1.3192423 1.3192423 1.5213219 1.5213219 :EIG00061: 1.5233099 1.5233099 1.5713277 1.6142687 1.6515109 :EIG00066: 1.6515109 1.6727074 1.7213122 1.7273100 1.8539502 :EIG00071: 1.9641432 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182016 0.244177 2.00000000 :BAN00031: 31 0.222375 0.269047 2.00000000 :BAN00032: 32 0.235887 0.334383 2.00000000 :BAN00033: 33 0.265609 0.334383 2.00000000 :BAN00034: 34 0.273699 0.348367 2.00000000 :BAN00035: 35 0.288109 0.376556 2.00000000 :BAN00036: 36 0.299063 0.394088 1.93049580 :BAN00037: 37 0.338992 0.423006 1.89545806 :BAN00038: 38 0.339470 0.429746 1.86865929 :BAN00039: 39 0.369663 0.524407 0.19918474 :BAN00040: 40 0.370228 0.554737 0.10620210 :BAN00041: 41 0.440132 0.662230 0.00000000 :BAN00042: 42 0.440169 0.679867 0.00000000 :BAN00043: 43 0.601629 0.820739 0.00000000 :BAN00044: 44 0.605809 0.839706 0.00000000 :BAN00045: 45 0.631745 0.911838 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2523 0.0254 2.1568 4.3516 0.0000 1.3182 1.2559 1.2140 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2515 6.0950 -3.4387 0.0150 -0.5050 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1783 0.4134 0.2129 6.2373 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.127800 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6304 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3720 0.1371 1.0558 0.2173 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.180041 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878157 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7842 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1903 0.3355 0.2219 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117620 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301499768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.32749996 = 26.1826815164 sum_i Sigma_oo(i)*n(i)/2= 81.9746066537 *n/2= 81.9909101824 :EORB -0.685508718904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396636233 Ry :2S 001: 2S -59.323114212 Ry :2PP001: 2P* -51.025127022 Ry :2P 001: 2P -50.107720694 Ry :3S 001: 3S -5.988991402 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.667 0.000 0.000 -83.667 :1S 002: 1S -804.518823225 Ry :2S 002: 2S -99.917640151 Ry :2PP002: 2P* -88.775949463 Ry :2P 002: 2P -86.433417183 Ry :3S 002: 3S -11.515515514 Ry :3PP002: 3P* -7.843047499 Ry :3P 002: 3P -7.528799281 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.575 0.000 0.000 44.575 :1S 003: 1S -91.802640422 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057180 0.000000 14883.182420 14889.239600 :RTO002: 2 27.391192 0.000000 31233.448238 31260.839431 :RTO003: 3 71.055645 0.000000 1081.934012 1152.989658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5233229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2354065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229098 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006745 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002147 :DIS : CHARGE DISTANCE ( 0.0006745 for atom 1 spin 1) 0.0003983 :BIG check (qbig,qrms,qtot) 0.225D-03 0.315D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42142 DISTAN 0.0001083 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002317 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 0.9978 Expected 0.1429 Next 0.1033 All 0.9953 :INFO : Bounds 0.558D-01 0.200D+00 0.968D+00 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 4.448 RED 0.998 PRED 0.143 NEXT 0.103 :INFO : DMIXM and Projections 0.558D-01 0.103D+00 :DIRP : |BROYD|= 0.492D-03 |PRATT|= 0.115D-03 ANGLE= 66.7 DEGREES :DIRB : |BROYD|= 0.838D-03 |PRATT|= 0.648D-03 ANGLE= 72.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345333 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232094 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783747 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433319 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.153 0.000 0.000 16.153 partial forces :FOR003: 3.ATOM 88.590 0.000 0.000 -88.590 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.153 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.590 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.153000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.590000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE354:354. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42250E+00 :EFG001: EFG = 0.32099 *10**21 V / m**2 V20 TOT/SRF= 0.27799 0.02247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.16050 0.00000 0.00000 -0.16050 0.00000 0.00000 0.00000 -0.16050 0.00000 0.00000 -0.16050 0.00000 0.00000 0.00000 0.32099 0.00000 0.00000 0.32099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24286E+00 :EFG002: EFG = -2.18080 *10**21 V / m**2 V20 TOT/SRF= -1.88863 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09040 0.00000 0.00000 1.09040 0.00000 0.00000 0.00000 1.09040 0.00000 0.00000 1.09040 0.00000 0.00000 0.00000 -2.18080 0.00000 0.00000 -2.18080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12243 *10**21 V / m**2 V20 TOT/SRF= -0.97205 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56121 0.00000 0.00000 0.56121 0.00000 0.00000 0.00000 0.56121 0.00000 0.00000 0.56121 0.00000 0.00000 0.00000 -1.12243 0.00000 0.00000 -1.12243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.988 0.000 0.000 98.988 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.031 0.000 0.000 -133.031 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127923E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127923E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225363E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225363E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882352E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882352E-02 :DEN : DENSITY INTEGRALS = -6085.456705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52161 -0.45889 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02768 0.52161 -0.54929 v5,v5c,v5x -1.21365 -0.45889 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00110 0.69818 -0.69709 v5,v5c,v5x 0.00110 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991677 -5.0991329 -3.4995612 -3.4995612 -3.4934620 :EIG00006: -3.4934620 -3.4921704 -3.4908344 -2.6569301 -2.6569301 :EIG00011: -2.6567110 -2.6567110 -2.6544193 -2.6541260 -1.2934617 :EIG00016: -1.2932773 -1.2927835 -1.2925117 -1.2922626 -1.2922626 :EIG00021: -1.2919177 -1.2919177 -1.2913458 -1.2912895 -0.3411707 :EIG00026: -0.1913275 0.0511013 0.1607002 0.2197814 0.2197814 :EIG00031: 0.2368871 0.3188298 0.3269337 0.3269337 0.3349165 :EIG00036: 0.3940860 0.4073323 0.4073323 0.4362033 0.5386893 :EIG00041: 0.6562551 0.6798424 0.6798424 0.7232663 0.7358285 :EIG00046: 0.8017397 0.8206724 0.8206724 0.9997965 1.0036528 :EIG00051: 1.0964552 1.1740782 1.1740782 1.2265762 1.2309333 :EIG00056: 1.3162481 1.3192445 1.3192445 1.5213228 1.5213228 :EIG00061: 1.5233199 1.5233199 1.5713305 1.6142590 1.6515156 :EIG00066: 1.6515156 1.6727133 1.7213144 1.7273034 1.8539556 :EIG00071: 1.9641508 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182010 0.244179 2.00000000 :BAN00031: 31 0.222377 0.269049 2.00000000 :BAN00032: 32 0.235884 0.334384 2.00000000 :BAN00033: 33 0.265607 0.334384 2.00000000 :BAN00034: 34 0.273701 0.348371 2.00000000 :BAN00035: 35 0.288111 0.376557 2.00000000 :BAN00036: 36 0.299072 0.394090 1.93049856 :BAN00037: 37 0.338994 0.423004 1.89546711 :BAN00038: 38 0.339472 0.429743 1.86867420 :BAN00039: 39 0.369668 0.524412 0.19916028 :BAN00040: 40 0.370232 0.554742 0.10619985 :BAN00041: 41 0.440140 0.662227 0.00000000 :BAN00042: 42 0.440177 0.679871 0.00000000 :BAN00043: 43 0.601635 0.820746 0.00000000 :BAN00044: 44 0.605816 0.839708 0.00000000 :BAN00045: 45 0.631753 0.911839 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88802 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5085 6.2523 0.0254 2.1568 4.3517 0.0000 1.3182 1.2560 1.2140 2.4642 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2515 6.0950 -3.4387 0.0150 -0.5050 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1783 0.4134 0.2129 6.2373 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.128964 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124130 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6304 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3721 0.1371 1.0558 0.2173 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.180197 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7842 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1903 0.3355 0.2219 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117568 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301315656 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.32749996 = 26.1826815164 sum_i Sigma_oo(i)*n(i)/2= 81.9746066537 *n/2= 81.9909101824 :EORB -0.685508718904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396682125 Ry :2S 001: 2S -59.323131599 Ry :2PP001: 2P* -51.025148099 Ry :2P 001: 2P -50.107741437 Ry :3S 001: 3S -5.988985447 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.217 0.000 0.000 -83.217 :1S 002: 1S -804.518818647 Ry :2S 002: 2S -99.917635111 Ry :2PP002: 2P* -88.775944288 Ry :2P 002: 2P -86.433412028 Ry :3S 002: 3S -11.515516736 Ry :3PP002: 3P* -7.843048851 Ry :3P 002: 3P -7.528800752 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.546 0.000 0.000 44.546 :1S 003: 1S -91.802627765 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057235 0.000000 14883.183442 14889.240677 :RTO002: 2 27.391420 0.000000 31233.449284 31260.840703 :RTO003: 3 71.055298 0.000000 1081.933991 1152.989289 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5233169 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2354022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229279 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781459 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345333 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232094 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783747 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006577 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002171 :DIS : CHARGE DISTANCE ( 0.0006577 for atom 1 spin 1) 0.0003773 :BIG check (qbig,qrms,qtot) 0.219D-03 0.302D-03 0.377D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42156 DISTAN 0.0001018 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002263 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 0.9583 Expected 0.1033 Next 0.1006 All 0.9758 :INFO : Bounds 0.572D-01 0.200D+00 0.994D+00 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 4.457 RED 0.958 PRED 0.103 NEXT 0.101 :INFO : DMIXM and Projections 0.572D-01 0.101D+00 :DIRP : |BROYD|= 0.844D-04 |PRATT|= 0.111D-03 ANGLE= 66.3 DEGREES :DIRB : |BROYD|= 0.284D-03 |PRATT|= 0.648D-03 ANGLE= 45.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231968 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433318 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.771 0.000 0.000 15.771 partial forces :FOR003: 3.ATOM 88.485 0.000 0.000 -88.485 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.771 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.485 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.771000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.485000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE355:355. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42250E+00 :EFG001: EFG = 0.31509 *10**21 V / m**2 V20 TOT/SRF= 0.27288 0.02247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15755 0.00000 0.00000 -0.15755 0.00000 0.00000 0.00000 -0.15755 0.00000 0.00000 -0.15755 0.00000 0.00000 0.00000 0.31509 0.00000 0.00000 0.31509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.18007 *10**21 V / m**2 V20 TOT/SRF= -1.88799 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09003 0.00000 0.00000 1.09003 0.00000 0.00000 0.00000 1.09003 0.00000 0.00000 1.09003 0.00000 0.00000 0.00000 -2.18007 0.00000 0.00000 -2.18007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12230 *10**21 V / m**2 V20 TOT/SRF= -0.97194 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56115 0.00000 0.00000 0.56115 0.00000 0.00000 0.00000 0.56115 0.00000 0.00000 0.56115 0.00000 0.00000 0.00000 -1.12230 0.00000 0.00000 -1.12230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.052 0.000 0.000 99.052 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.038 0.000 0.000 -133.038 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127813E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127813E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225336E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225336E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882249E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882249E-02 :DEN : DENSITY INTEGRALS = -6085.456693 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52161 -0.45889 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02768 0.52161 -0.54929 v5,v5c,v5x -1.21366 -0.45889 -0.75477 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69818 -0.69709 v5,v5c,v5x 0.00110 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991661 -5.0991313 -3.4995646 -3.4995646 -3.4934654 :EIG00006: -3.4934654 -3.4921574 -3.4908215 -2.6569287 -2.6569287 :EIG00011: -2.6567096 -2.6567096 -2.6544178 -2.6541245 -1.2934656 :EIG00016: -1.2932812 -1.2927875 -1.2925156 -1.2922663 -1.2922663 :EIG00021: -1.2919215 -1.2919215 -1.2913495 -1.2912931 -0.3411723 :EIG00026: -0.1913298 0.0511018 0.1606976 0.2197841 0.2197841 :EIG00031: 0.2368827 0.3188361 0.3269358 0.3269358 0.3349232 :EIG00036: 0.3940812 0.4073336 0.4073336 0.4361981 0.5386885 :EIG00041: 0.6562536 0.6798424 0.6798424 0.7232686 0.7358260 :EIG00046: 0.8017402 0.8206724 0.8206724 0.9997975 1.0036531 :EIG00051: 1.0964564 1.1740782 1.1740782 1.2265758 1.2309320 :EIG00056: 1.3162472 1.3192433 1.3192433 1.5213230 1.5213230 :EIG00061: 1.5233200 1.5233200 1.5713298 1.6142590 1.6515164 :EIG00066: 1.6515164 1.6727144 1.7213135 1.7273038 1.8539566 :EIG00071: 1.9641510 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182009 0.244180 2.00000000 :BAN00031: 31 0.222378 0.269052 2.00000000 :BAN00032: 32 0.235885 0.334387 2.00000000 :BAN00033: 33 0.265608 0.334387 2.00000000 :BAN00034: 34 0.273702 0.348376 2.00000000 :BAN00035: 35 0.288114 0.376561 2.00000000 :BAN00036: 36 0.299073 0.394085 1.93049724 :BAN00037: 37 0.338996 0.423005 1.89547946 :BAN00038: 38 0.339472 0.429744 1.86870138 :BAN00039: 39 0.369673 0.524413 0.19912548 :BAN00040: 40 0.370237 0.554741 0.10619645 :BAN00041: 41 0.440143 0.662226 0.00000000 :BAN00042: 42 0.440180 0.679871 0.00000000 :BAN00043: 43 0.601636 0.820745 0.00000000 :BAN00044: 44 0.605818 0.839707 0.00000000 :BAN00045: 45 0.631752 0.911838 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88802 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5085 6.2523 0.0254 2.1568 4.3517 0.0000 1.3182 1.2560 1.2140 2.4641 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2515 6.0950 -3.4387 0.0150 -0.5050 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1783 0.4134 0.2129 6.2373 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.134081 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124145 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6304 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3721 0.1371 1.0558 0.2173 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.180218 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7842 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1903 0.3355 0.2219 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117570 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301334862 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.32749996 = 26.1826815164 sum_i Sigma_oo(i)*n(i)/2= 81.9746066537 *n/2= 81.9909101824 :EORB -0.685508718904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396682062 Ry :2S 001: 2S -59.323130485 Ry :2PP001: 2P* -51.025147126 Ry :2P 001: 2P -50.107740450 Ry :3S 001: 3S -5.988983352 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.276 0.000 0.000 -83.276 :1S 002: 1S -804.518814363 Ry :2S 002: 2S -99.917633207 Ry :2PP002: 2P* -88.775941937 Ry :2P 002: 2P -86.433409734 Ry :3S 002: 3S -11.515520342 Ry :3PP002: 3P* -7.843052492 Ry :3P 002: 3P -7.528804473 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.552 0.000 0.000 44.552 :1S 003: 1S -91.802629517 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057230 0.000000 14883.183476 14889.240706 :RTO002: 2 27.391552 0.000000 31233.449507 31260.841059 :RTO003: 3 71.055247 0.000000 1081.934002 1152.989249 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5233334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229424 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781464 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231968 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006444 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002297 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002205 :DIS : CHARGE DISTANCE ( 0.0006444 for atom 1 spin 1) 0.0003648 :BIG check (qbig,qrms,qtot) 0.215D-03 0.293D-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 5.42156 DISTAN 0.0000984 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002175 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 0.9639 Expected 0.1006 Next 0.1074 All 0.9611 :INFO : Bounds 0.595D-01 0.200D+00 0.931D+00 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 4.540 RED 0.964 PRED 0.101 NEXT 0.107 :INFO : DMIXM and Projections 0.595D-01 0.107D+00 :DIRP : |BROYD|= 0.373D-04 |PRATT|= 0.113D-03 ANGLE= 69.2 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.648D-03 ANGLE= 63.2 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277726 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231909 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783827 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433313 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.776 0.000 0.000 15.776 partial forces :FOR003: 3.ATOM 88.486 0.000 0.000 -88.486 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.776 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.486 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.776000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.486000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE356:356. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42250E+00 :EFG001: EFG = 0.31300 *10**21 V / m**2 V20 TOT/SRF= 0.27107 0.02247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15650 0.00000 0.00000 -0.15650 0.00000 0.00000 0.00000 -0.15650 0.00000 0.00000 -0.15650 0.00000 0.00000 0.00000 0.31300 0.00000 0.00000 0.31300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17968 *10**21 V / m**2 V20 TOT/SRF= -1.88766 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08984 0.00000 0.00000 1.08984 0.00000 0.00000 0.00000 1.08984 0.00000 0.00000 1.08984 0.00000 0.00000 0.00000 -2.17968 0.00000 0.00000 -2.17968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12225 *10**21 V / m**2 V20 TOT/SRF= -0.97190 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56113 0.00000 0.00000 0.56113 0.00000 0.00000 0.00000 0.56113 0.00000 0.00000 0.56113 0.00000 0.00000 0.00000 -1.12225 0.00000 0.00000 -1.12225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.139 0.000 0.000 99.139 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.053 0.000 0.000 -133.053 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127750E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127750E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225295E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225295E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882204E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882204E-02 :DEN : DENSITY INTEGRALS = -6085.456654 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52161 -0.45889 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02768 0.52161 -0.54929 v5,v5c,v5x -1.21366 -0.45889 -0.75477 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69818 -0.69709 v5,v5c,v5x 0.00110 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991652 -5.0991305 -3.4995660 -3.4995660 -3.4934668 :EIG00006: -3.4934668 -3.4921535 -3.4908175 -2.6569280 -2.6569280 :EIG00011: -2.6567089 -2.6567089 -2.6544169 -2.6541237 -1.2934681 :EIG00016: -1.2932837 -1.2927901 -1.2925182 -1.2922688 -1.2922688 :EIG00021: -1.2919239 -1.2919239 -1.2913519 -1.2912955 -0.3411728 :EIG00026: -0.1913310 0.0511019 0.1606973 0.2197849 0.2197849 :EIG00031: 0.2368815 0.3188378 0.3269363 0.3269363 0.3349251 :EIG00036: 0.3940796 0.4073340 0.4073340 0.4361963 0.5386875 :EIG00041: 0.6562531 0.6798418 0.6798418 0.7232689 0.7358254 :EIG00046: 0.8017398 0.8206722 0.8206722 0.9997978 1.0036532 :EIG00051: 1.0964565 1.1740784 1.1740784 1.2265751 1.2309311 :EIG00056: 1.3162467 1.3192425 1.3192425 1.5213232 1.5213232 :EIG00061: 1.5233196 1.5233196 1.5713292 1.6142596 1.6515164 :EIG00066: 1.6515164 1.6727142 1.7213133 1.7273043 1.8539569 :EIG00071: 1.9641507 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182009 0.244180 2.00000000 :BAN00031: 31 0.222378 0.269052 2.00000000 :BAN00032: 32 0.235886 0.334388 2.00000000 :BAN00033: 33 0.265609 0.334388 2.00000000 :BAN00034: 34 0.273702 0.348378 2.00000000 :BAN00035: 35 0.288115 0.376562 2.00000000 :BAN00036: 36 0.299073 0.394084 1.93049669 :BAN00037: 37 0.338996 0.423005 1.89548279 :BAN00038: 38 0.339472 0.429744 1.86870918 :BAN00039: 39 0.369674 0.524413 0.19911582 :BAN00040: 40 0.370238 0.554740 0.10619552 :BAN00041: 41 0.440143 0.662225 0.00000000 :BAN00042: 42 0.440180 0.679871 0.00000000 :BAN00043: 43 0.601636 0.820745 0.00000000 :BAN00044: 44 0.605818 0.839707 0.00000000 :BAN00045: 45 0.631752 0.911838 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88802 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236000 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5085 6.2522 0.0254 2.1568 4.3517 0.0000 1.3181 1.2560 1.2140 2.4641 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2515 6.0950 -3.4387 0.0150 -0.5050 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1783 0.4134 0.2129 6.2373 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.135731 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6304 -0.2164 0.0772 -0.2020 9.9194 -1.2921 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3721 0.1371 1.0558 0.2173 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.180210 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878147 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7842 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1903 0.3355 0.2219 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117572 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301366461 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.32749996 = 26.1826815164 sum_i Sigma_oo(i)*n(i)/2= 81.9746066537 *n/2= 81.9909101824 :EORB -0.685508718904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396678749 Ry :2S 001: 2S -59.323129105 Ry :2PP001: 2P* -51.025145514 Ry :2P 001: 2P -50.107738858 Ry :3S 001: 3S -5.988983003 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.337 0.000 0.000 -83.337 :1S 002: 1S -804.518813852 Ry :2S 002: 2S -99.917633685 Ry :2PP002: 2P* -88.775942234 Ry :2P 002: 2P -86.433410054 Ry :3S 002: 3S -11.515522820 Ry :3PP002: 3P* -7.843054972 Ry :3P 002: 3P -7.528806978 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.556 0.000 0.000 44.556 :1S 003: 1S -91.802629700 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057222 0.000000 14883.183441 14889.240663 :RTO002: 2 27.391613 0.000000 31233.449604 31260.841217 :RTO003: 3 71.055217 0.000000 1081.934006 1152.989223 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5233387 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353698 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229487 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781467 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277726 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231909 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783827 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002180 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002228 :DIS : CHARGE DISTANCE ( 0.0006388 for atom 1 spin 1) 0.0003598 :BIG check (qbig,qrms,qtot) 0.213D-03 0.290D-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 5.42156 DISTAN 0.0000970 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002147 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 0.9864 Expected 0.1074 Next 0.0895 All 0.9872 :INFO : Bounds 0.603D-01 0.200D+00 0.112D+01 0.603D-01 :DIRM : MEMORY 8/8 RESCALE 4.625 RED 0.986 PRED 0.107 NEXT 0.089 :INFO : DMIXM and Projections 0.603D-01 0.895D-01 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.115D-03 ANGLE= 83.2 DEGREES :DIRB : |BROYD|= 0.563D-03 |PRATT|= 0.649D-03 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277561 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231916 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783862 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433311 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.802 0.000 0.000 15.802 partial forces :FOR003: 3.ATOM 88.497 0.000 0.000 -88.497 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.802 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.497 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.802000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.497000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE357:357. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42251E+00 :EFG001: EFG = 0.31004 *10**21 V / m**2 V20 TOT/SRF= 0.26850 0.02249 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15502 0.00000 0.00000 -0.15502 0.00000 0.00000 0.00000 -0.15502 0.00000 0.00000 -0.15502 0.00000 0.00000 0.00000 0.31004 0.00000 0.00000 0.31004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17944 *10**21 V / m**2 V20 TOT/SRF= -1.88745 -0.01064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08972 0.00000 0.00000 1.08972 0.00000 0.00000 0.00000 1.08972 0.00000 0.00000 1.08972 0.00000 0.00000 0.00000 -2.17944 0.00000 0.00000 -2.17944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12231 *10**21 V / m**2 V20 TOT/SRF= -0.97195 -0.02390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56116 0.00000 0.00000 0.56116 0.00000 0.00000 0.00000 0.56116 0.00000 0.00000 0.56116 0.00000 0.00000 0.00000 -1.12231 0.00000 0.00000 -1.12231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.359 0.000 0.000 99.359 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.106 0.000 0.000 -133.106 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128103E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128103E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225346E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225346E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882354E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882354E-02 :DEN : DENSITY INTEGRALS = -6085.456653 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52160 -0.45888 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02769 0.52160 -0.54929 v5,v5c,v5x -1.21365 -0.45888 -0.75477 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991701 -5.0991353 -3.4995693 -3.4995693 -3.4934702 :EIG00006: -3.4934702 -3.4921380 -3.4908021 -2.6569331 -2.6569331 :EIG00011: -2.6567140 -2.6567140 -2.6544215 -2.6541282 -1.2934660 :EIG00016: -1.2932816 -1.2927878 -1.2925159 -1.2922662 -1.2922662 :EIG00021: -1.2919214 -1.2919214 -1.2913493 -1.2912930 -0.3411714 :EIG00026: -0.1913309 0.0511025 0.1606989 0.2197913 0.2197913 :EIG00031: 0.2368807 0.3188447 0.3269415 0.3269415 0.3349334 :EIG00036: 0.3940761 0.4073375 0.4073375 0.4361921 0.5386849 :EIG00041: 0.6562539 0.6798416 0.6798416 0.7232686 0.7358241 :EIG00046: 0.8017393 0.8206699 0.8206699 0.9997975 1.0036514 :EIG00051: 1.0964567 1.1740795 1.1740795 1.2265700 1.2309293 :EIG00056: 1.3162452 1.3192413 1.3192413 1.5213226 1.5213226 :EIG00061: 1.5233164 1.5233164 1.5713280 1.6142644 1.6515155 :EIG00066: 1.6515155 1.6727139 1.7213124 1.7273075 1.8539554 :EIG00071: 1.9641482 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182011 0.244183 2.00000000 :BAN00031: 31 0.222381 0.269057 2.00000000 :BAN00032: 32 0.235891 0.334395 2.00000000 :BAN00033: 33 0.265613 0.334395 2.00000000 :BAN00034: 34 0.273706 0.348386 2.00000000 :BAN00035: 35 0.288120 0.376568 2.00000000 :BAN00036: 36 0.299073 0.394080 1.93049434 :BAN00037: 37 0.339001 0.423009 1.89549177 :BAN00038: 38 0.339475 0.429748 1.86873270 :BAN00039: 39 0.369682 0.524414 0.19908660 :BAN00040: 40 0.370247 0.554739 0.10619459 :BAN00041: 41 0.440145 0.662226 0.00000000 :BAN00042: 42 0.440182 0.679870 0.00000000 :BAN00043: 43 0.601636 0.820742 0.00000000 :BAN00044: 44 0.605818 0.839706 0.00000000 :BAN00045: 45 0.631749 0.911838 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88802 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235950 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2522 0.0254 2.1568 4.3517 0.0000 1.3181 1.2561 1.2140 2.4640 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2515 6.0950 -3.4387 0.0150 -0.5050 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1783 0.4134 0.2129 6.2372 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.141711 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6304 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0314 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3721 0.1371 1.0558 0.2173 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.180084 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7842 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1903 0.3355 0.2220 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117603 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301287453 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.32749996 = 26.1826815164 sum_i Sigma_oo(i)*n(i)/2= 81.9746066537 *n/2= 81.9909101824 :EORB -0.685508718904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396698902 Ry :2S 001: 2S -59.323139081 Ry :2PP001: 2P* -51.025156834 Ry :2P 001: 2P -50.107750058 Ry :3S 001: 3S -5.988980461 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.468 0.000 0.000 -83.468 :1S 002: 1S -804.518804133 Ry :2S 002: 2S -99.917626232 Ry :2PP002: 2P* -88.775934398 Ry :2P 002: 2P -86.433402266 Ry :3S 002: 3S -11.515520041 Ry :3PP002: 3P* -7.843052247 Ry :3P 002: 3P -7.528804336 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.577 0.000 0.000 44.577 :1S 003: 1S -91.802637134 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057155 0.000000 14883.183704 14889.240860 :RTO002: 2 27.391621 0.000000 31233.448994 31260.840616 :RTO003: 3 71.055436 0.000000 1081.934012 1152.989448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5233904 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229581 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781615 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277561 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231916 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783862 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005970 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002086 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002107 :DIS : CHARGE DISTANCE ( 0.0005970 for atom 1 spin 1) 0.0003388 :BIG check (qbig,qrms,qtot) 0.199D-03 0.272D-03 0.339D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42149 DISTAN 0.0000933 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001993 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 0.9452 Expected 0.0895 Next 0.0906 All 0.9294 :INFO : Bounds 0.649D-01 0.200D+00 0.110D+01 0.649D-01 :DIRM : MEMORY 8/8 RESCALE 4.671 RED 0.945 PRED 0.089 NEXT 0.091 :INFO : DMIXM and Projections 0.649D-01 0.906D-01 :DIRP : |BROYD|= 0.174D-03 |PRATT|= 0.121D-03 ANGLE= 74.5 DEGREES :DIRB : |BROYD|= 0.793D-03 |PRATT|= 0.649D-03 ANGLE= 37.6 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277432 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231894 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433300 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.891 0.000 0.000 15.891 partial forces :FOR003: 3.ATOM 88.529 0.000 0.000 -88.529 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.891 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.529 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.891000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.529000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE358:358. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42252E+00 :EFG001: EFG = 0.30444 *10**21 V / m**2 V20 TOT/SRF= 0.26365 0.02252 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15222 0.00000 0.00000 -0.15222 0.00000 0.00000 0.00000 -0.15222 0.00000 0.00000 -0.15222 0.00000 0.00000 0.00000 0.30444 0.00000 0.00000 0.30444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17921 *10**21 V / m**2 V20 TOT/SRF= -1.88725 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08960 0.00000 0.00000 1.08960 0.00000 0.00000 0.00000 1.08960 0.00000 0.00000 1.08960 0.00000 0.00000 0.00000 -2.17921 0.00000 0.00000 -2.17921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12224 *10**21 V / m**2 V20 TOT/SRF= -0.97189 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56112 0.00000 0.00000 0.56112 0.00000 0.00000 0.00000 0.56112 0.00000 0.00000 0.56112 0.00000 0.00000 0.00000 -1.12224 0.00000 0.00000 -1.12224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.480 0.000 0.000 99.480 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.171 0.000 0.000 -133.171 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128462E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128462E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225552E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882482E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882482E-02 :DEN : DENSITY INTEGRALS = -6085.456842 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52159 -0.45887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02770 0.52159 -0.54929 v5,v5c,v5x -1.21364 -0.45887 -0.75477 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991755 -5.0991408 -3.4995736 -3.4995736 -3.4934745 :EIG00006: -3.4934745 -3.4921136 -3.4907776 -2.6569387 -2.6569387 :EIG00011: -2.6567197 -2.6567197 -2.6544268 -2.6541336 -1.2934638 :EIG00016: -1.2932794 -1.2927854 -1.2925135 -1.2922636 -1.2922636 :EIG00021: -1.2919187 -1.2919187 -1.2913467 -1.2912903 -0.3411699 :EIG00026: -0.1913307 0.0511041 0.1606995 0.2198003 0.2198003 :EIG00031: 0.2368781 0.3188558 0.3269491 0.3269491 0.3349462 :EIG00036: 0.3940707 0.4073427 0.4073427 0.4361859 0.5386831 :EIG00041: 0.6562547 0.6798430 0.6798430 0.7232701 0.7358217 :EIG00046: 0.8017394 0.8206681 0.8206681 0.9997980 1.0036497 :EIG00051: 1.0964579 1.1740808 1.1740808 1.2265654 1.2309276 :EIG00056: 1.3162441 1.3192404 1.3192404 1.5213223 1.5213223 :EIG00061: 1.5233139 1.5233139 1.5713271 1.6142690 1.6515154 :EIG00066: 1.6515154 1.6727143 1.7213119 1.7273108 1.8539545 :EIG00071: 1.9641462 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182013 0.244188 2.00000000 :BAN00031: 31 0.222386 0.269064 2.00000000 :BAN00032: 32 0.235897 0.334404 2.00000000 :BAN00033: 33 0.265618 0.334404 2.00000000 :BAN00034: 34 0.273711 0.348398 2.00000000 :BAN00035: 35 0.288127 0.376577 2.00000000 :BAN00036: 36 0.299075 0.394075 1.93049134 :BAN00037: 37 0.339008 0.423014 1.89550845 :BAN00038: 38 0.339479 0.429753 1.86877243 :BAN00039: 39 0.369695 0.524416 0.19903603 :BAN00040: 40 0.370259 0.554739 0.10619175 :BAN00041: 41 0.440149 0.662226 0.00000000 :BAN00042: 42 0.440187 0.679872 0.00000000 :BAN00043: 43 0.601637 0.820741 0.00000000 :BAN00044: 44 0.605819 0.839705 0.00000000 :BAN00045: 45 0.631746 0.911839 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88802 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2522 0.0254 2.1568 4.3516 0.0000 1.3181 1.2562 1.2141 2.4638 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2515 6.0950 -3.4386 0.0150 -0.5050 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1783 0.4134 0.2129 6.2372 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.150873 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6304 -0.2164 0.0772 -0.2020 9.9194 -1.2920 0.0002 -2.0315 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3721 0.1371 1.0558 0.2173 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.179996 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878179 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2305 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7842 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1903 0.3355 0.2220 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117634 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301157011 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.32749996 = 26.1826815164 sum_i Sigma_oo(i)*n(i)/2= 81.9746066537 *n/2= 81.9909101824 :EORB -0.685508718904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396711102 Ry :2S 001: 2S -59.323143771 Ry :2PP001: 2P* -51.025162523 Ry :2P 001: 2P -50.107755657 Ry :3S 001: 3S -5.988975503 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.556 0.000 0.000 -83.556 :1S 002: 1S -804.518793983 Ry :2S 002: 2S -99.917618007 Ry :2PP002: 2P* -88.775925811 Ry :2P 002: 2P -86.433393724 Ry :3S 002: 3S -11.515517076 Ry :3PP002: 3P* -7.843049350 Ry :3P 002: 3P -7.528801535 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.607 0.000 0.000 44.607 :1S 003: 1S -91.802645673 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057091 0.000000 14883.184016 14889.241106 :RTO002: 2 27.391658 0.000000 31233.448463 31260.840121 :RTO003: 3 71.055688 0.000000 1081.934015 1152.989703 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5234568 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352554 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229717 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781791 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277432 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231894 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001921 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001940 :DIS : CHARGE DISTANCE ( 0.0005509 for atom 1 spin 1) 0.0003123 :BIG check (qbig,qrms,qtot) 0.184D-03 0.251D-03 0.312D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42144 DISTAN 0.0000876 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001766 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 0.9128 Expected 0.0906 Next 0.3122 All 0.8881 :INFO : Bounds 0.731D-01 0.200D+00 0.320D+00 0.731D-01 :DIRM : MEMORY 8/8 RESCALE 4.988 RED 0.913 PRED 0.091 NEXT 0.312 :INFO : DMIXM and Projections 0.731D-01 0.312D+00 :DIRP : |BROYD|= 0.890D-03 |PRATT|= 0.136D-03 ANGLE= 53.5 DEGREES :DIRB : |BROYD|= 0.526D-02 |PRATT|= 0.650D-03 ANGLE= 35.7 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277248 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346468 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231091 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783817 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433286 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.924 0.000 0.000 15.924 partial forces :FOR003: 3.ATOM 88.564 0.000 0.000 -88.564 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.924 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.564 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.924000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.564000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE359:359. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42260E+00 :EFG001: EFG = 0.25051 *10**21 V / m**2 V20 TOT/SRF= 0.21695 0.02261 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12525 0.00000 0.00000 -0.12525 0.00000 0.00000 0.00000 -0.12525 0.00000 0.00000 -0.12525 0.00000 0.00000 0.00000 0.25051 0.00000 0.00000 0.25051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.17886 *10**21 V / m**2 V20 TOT/SRF= -1.88694 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08943 0.00000 0.00000 1.08943 0.00000 0.00000 0.00000 1.08943 0.00000 0.00000 1.08943 0.00000 0.00000 0.00000 -2.17886 0.00000 0.00000 -2.17886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43281E+00 :EFG003: EFG = -1.12160 *10**21 V / m**2 V20 TOT/SRF= -0.97134 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56080 0.00000 0.00000 0.56080 0.00000 0.00000 0.00000 0.56080 0.00000 0.00000 0.56080 0.00000 0.00000 0.00000 -1.12160 0.00000 0.00000 -1.12160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.939 0.000 0.000 100.939 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.774 0.000 0.000 -133.774 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128909E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128909E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226864E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226864E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882956E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882956E-02 :DEN : DENSITY INTEGRALS = -6085.456034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52150 -0.45884 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52150 -0.54927 v5,v5c,v5x -1.21362 -0.45884 -0.75478 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00108 0.69818 -0.69709 v5,v5c,v5x 0.00108 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992137 -5.0991790 -3.4996055 -3.4996055 -3.4935080 :EIG00006: -3.4935080 -3.4919183 -3.4905824 -2.6569782 -2.6569782 :EIG00011: -2.6567591 -2.6567591 -2.6544632 -2.6541699 -1.2934836 :EIG00016: -1.2932993 -1.2928053 -1.2925334 -1.2922807 -1.2922807 :EIG00021: -1.2919358 -1.2919358 -1.2913634 -1.2913070 -0.3411585 :EIG00026: -0.1913322 0.0511117 0.1607075 0.2198765 0.2198765 :EIG00031: 0.2368582 0.3189510 0.3270119 0.3270119 0.3350593 :EIG00036: 0.3940316 0.4073863 0.4073863 0.4361377 0.5386596 :EIG00041: 0.6562562 0.6798529 0.6798529 0.7232859 0.7358047 :EIG00046: 0.8017520 0.8206500 0.8206500 0.9998054 1.0036362 :EIG00051: 1.0964705 1.1740976 1.1740976 1.2265301 1.2309051 :EIG00056: 1.3162398 1.3192307 1.3192307 1.5213251 1.5213251 :EIG00061: 1.5232897 1.5232897 1.5713149 1.6143075 1.6515159 :EIG00066: 1.6515159 1.6727238 1.7213070 1.7273440 1.8539461 :EIG00071: 1.9641369 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182033 0.244226 2.00000000 :BAN00031: 31 0.222429 0.269120 2.00000000 :BAN00032: 32 0.235951 0.334482 2.00000000 :BAN00033: 33 0.265664 0.334482 2.00000000 :BAN00034: 34 0.273756 0.348502 2.00000000 :BAN00035: 35 0.288187 0.376652 2.00000000 :BAN00036: 36 0.299087 0.394036 1.93047009 :BAN00037: 37 0.339067 0.423055 1.89564158 :BAN00038: 38 0.339513 0.429795 1.86907571 :BAN00039: 39 0.369795 0.524434 0.19863646 :BAN00040: 40 0.370359 0.554732 0.10617615 :BAN00041: 41 0.440187 0.662226 0.00000000 :BAN00042: 42 0.440224 0.679881 0.00000000 :BAN00043: 43 0.601648 0.820726 0.00000000 :BAN00044: 44 0.605831 0.839698 0.00000000 :BAN00045: 45 0.631725 0.911845 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88803 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235338 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5084 6.2517 0.0254 2.1568 4.3516 0.0000 1.3176 1.2569 1.2145 2.4628 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2515 6.0950 -3.4386 0.0150 -0.5050 0.0044 -0.6605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1784 0.4134 0.2129 6.2367 0.3251 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.222972 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6304 -0.2164 0.0772 -0.2020 9.9194 -1.2921 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3721 0.1371 1.0560 0.2173 0.0579 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.179796 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7842 6.0411 -2.6363 0.0086 -0.2620 0.0015 -0.4341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2396 0.1903 0.3355 0.2220 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117871 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300722790 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.32749996 = 26.1826815164 sum_i Sigma_oo(i)*n(i)/2= 81.9746066537 *n/2= 81.9909101824 :EORB -0.685508718904 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396793405 Ry :2S 001: 2S -59.323184000 Ry :2PP001: 2P* -51.025208912 Ry :2P 001: 2P -50.107801476 Ry :3S 001: 3S -5.988934593 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.513 0.000 0.000 -84.513 :1S 002: 1S -804.518776793 Ry :2S 002: 2S -99.917608878 Ry :2PP002: 2P* -88.775914951 Ry :2P 002: 2P -86.433383083 Ry :3S 002: 3S -11.515534576 Ry :3PP002: 3P* -7.843067045 Ry :3P 002: 3P -7.528819647 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.798 0.000 0.000 44.798 :1S 003: 1S -91.802697232 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056509 0.000000 14883.186446 14889.242956 :RTO002: 2 27.392535 0.000000 31233.447493 31260.840028 :RTO003: 3 71.057441 0.000000 1081.934024 1152.991465 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5239758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347080 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231242 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783145 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277248 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346468 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231091 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783817 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000768 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000704 :DIS : CHARGE DISTANCE ( 0.0003265 for atom 1 spin 1) 0.0001579 :BIG check (qbig,qrms,qtot) 0.109D-03 0.140D-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 5.42131 DISTAN 0.0000441 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000738 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 0.4629 Expected 0.3122 Next 0.7246 All 0.4217 :INFO : Bounds 0.146D+00 0.200D+00 0.138D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 4.909 RED 0.463 PRED 0.312 NEXT 0.725 :INFO : DMIXM and Projections 0.138D+00 0.725D+00 :DIRP : |BROYD|= 0.210D-03 |PRATT|= 0.127D-03 ANGLE= 70.7 DEGREES :DIRB : |BROYD|= 0.683D-03 |PRATT|= 0.518D-03 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277249 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783771 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433181 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.426 0.000 0.000 16.426 partial forces :FOR003: 3.ATOM 88.976 0.000 0.000 -88.976 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.426 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.976 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.426000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.976000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE360:360. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42262E+00 :EFG001: EFG = 0.25145 *10**21 V / m**2 V20 TOT/SRF= 0.21776 0.02259 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12572 0.00000 0.00000 -0.12572 0.00000 0.00000 0.00000 -0.12572 0.00000 0.00000 -0.12572 0.00000 0.00000 0.00000 0.25145 0.00000 0.00000 0.25145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.17859 *10**21 V / m**2 V20 TOT/SRF= -1.88671 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08929 0.00000 0.00000 1.08929 0.00000 0.00000 0.00000 1.08929 0.00000 0.00000 1.08929 0.00000 0.00000 0.00000 -2.17859 0.00000 0.00000 -2.17859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43281E+00 :EFG003: EFG = -1.12192 *10**21 V / m**2 V20 TOT/SRF= -0.97161 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56096 0.00000 0.00000 0.56096 0.00000 0.00000 0.00000 0.56096 0.00000 0.00000 0.56096 0.00000 0.00000 0.00000 -1.12192 0.00000 0.00000 -1.12192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.357 0.000 0.000 101.357 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.879 0.000 0.000 -133.879 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128549E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226636E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226636E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883126E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883126E-02 :DEN : DENSITY INTEGRALS = -6085.456603 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02779 0.52148 -0.54927 v5,v5c,v5x -1.21361 -0.45883 -0.75477 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00108 0.69817 -0.69709 v5,v5c,v5x 0.00108 0.69817 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992202 -5.0991854 -3.4995943 -3.4995943 -3.4934967 :EIG00006: -3.4934967 -3.4919063 -3.4905704 -2.6569846 -2.6569846 :EIG00011: -2.6567656 -2.6567656 -2.6544690 -2.6541758 -1.2934881 :EIG00016: -1.2933038 -1.2928099 -1.2925380 -1.2922858 -1.2922858 :EIG00021: -1.2919410 -1.2919410 -1.2913686 -1.2913123 -0.3411554 :EIG00026: -0.1913288 0.0511085 0.1607144 0.2198853 0.2198853 :EIG00031: 0.2368672 0.3189580 0.3270196 0.3270196 0.3350701 :EIG00036: 0.3940413 0.4073918 0.4073918 0.4361478 0.5386539 :EIG00041: 0.6562577 0.6798564 0.6798564 0.7232861 0.7358106 :EIG00046: 0.8017561 0.8206444 0.8206444 0.9998060 1.0036334 :EIG00051: 1.0964687 1.1741005 1.1741005 1.2265264 1.2309012 :EIG00056: 1.3162416 1.3192309 1.3192309 1.5213259 1.5213259 :EIG00061: 1.5232829 1.5232829 1.5713127 1.6143131 1.6515150 :EIG00066: 1.6515150 1.6727241 1.7213086 1.7273494 1.8539416 :EIG00071: 1.9641363 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182039 0.244232 2.00000000 :BAN00031: 31 0.222435 0.269128 2.00000000 :BAN00032: 32 0.235957 0.334491 2.00000000 :BAN00033: 33 0.265670 0.334491 2.00000000 :BAN00034: 34 0.273764 0.348512 2.00000000 :BAN00035: 35 0.288195 0.376658 2.00000000 :BAN00036: 36 0.299086 0.394046 1.93047063 :BAN00037: 37 0.339077 0.423061 1.89563016 :BAN00038: 38 0.339522 0.429801 1.86906049 :BAN00039: 39 0.369806 0.524437 0.19864947 :BAN00040: 40 0.370369 0.554730 0.10618925 :BAN00041: 41 0.440193 0.662227 0.00000000 :BAN00042: 42 0.440230 0.679885 0.00000000 :BAN00043: 43 0.601650 0.820725 0.00000000 :BAN00044: 44 0.605832 0.839698 0.00000000 :BAN00045: 45 0.631723 0.911846 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88803 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2480 0.0254 2.1572 4.3516 0.0000 1.3218 1.2504 1.2141 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0948 -3.4387 0.0150 -0.5040 0.0044 -0.6590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2822 0.1785 0.4140 0.2132 6.2330 0.3253 0.0210 0.2639 :VZZ001: EFG INSIDE SPHERE 1 = -0.124105 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124994 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1336 9.9774 0.0093 0.3882 0.7453 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0759 -0.2022 9.9194 -1.2921 0.0002 -2.0420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3681 0.1382 1.0577 0.2173 0.0580 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.189972 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879083 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3769 0.1074 0.0146 2.1462 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1358 -4.7874 6.0412 -2.6363 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2414 0.1899 0.3358 0.2223 0.0987 0.2568 0.0131 0.2598 :VZZ003: EFG INSIDE SPHERE 3 = -1.118847 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296509622 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2800156031 = 26.1772160229 sum_i Sigma_oo(i)*n(i)/2= 81.9402405144 *n/2= 82.0037693188 :EORB -0.694379049582 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396727191 Ry :2S 001: 2S -59.323145925 Ry :2PP001: 2P* -51.025167187 Ry :2P 001: 2P -50.107760078 Ry :3S 001: 3S -5.988922878 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.733 0.000 0.000 -84.733 :1S 002: 1S -804.518797300 Ry :2S 002: 2S -99.917626349 Ry :2PP002: 2P* -88.775933082 Ry :2P 002: 2P -86.433401129 Ry :3S 002: 3S -11.515540657 Ry :3PP002: 3P* -7.843072942 Ry :3P 002: 3P -7.528825333 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.809 0.000 0.000 44.809 :1S 003: 1S -91.802701703 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059879 0.000000 14883.185505 14889.245383 :RTO002: 2 27.400522 0.000000 31233.447860 31260.848382 :RTO003: 3 71.059330 0.000000 1081.934029 1152.993359 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5273428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2315880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237921 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8790831 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277249 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783771 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006133 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006556 :DIS : CHARGE DISTANCE ( 0.0022243 for atom 1 spin 1) 0.0011644 :BIG check (qbig,qrms,qtot) 0.741D-03 0.979D-03 0.116D-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 5.42132 DISTAN 0.0002936 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0006063 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 7.4770 Expected 0.7246 Next 0.1011 All 8.1340 :INFO : Bounds 0.690D-01 0.200D+00 0.989D+00 0.690D-01 :DIRM : MEMORY 8/8 RESCALE 4.901 RED 7.477 PRED 0.725 NEXT 0.101 :INFO : DMIXM and Projections 0.690D-01 0.101D+00 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.423D-03 ANGLE= 106.7 DEGREES :DIRB : |BROYD|= 0.603D-03 |PRATT|= 0.210D-02 ANGLE= 94.9 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277063 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231170 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783873 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.624 0.000 0.000 16.624 partial forces :FOR003: 3.ATOM 89.070 0.000 0.000 -89.070 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.624 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.070 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.624000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.070000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE361:361. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42260E+00 :EFG001: EFG = 0.25462 *10**21 V / m**2 V20 TOT/SRF= 0.22051 0.02262 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12731 0.00000 0.00000 -0.12731 0.00000 0.00000 0.00000 -0.12731 0.00000 0.00000 -0.12731 0.00000 0.00000 0.00000 0.25462 0.00000 0.00000 0.25462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.17785 *10**21 V / m**2 V20 TOT/SRF= -1.88607 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08893 0.00000 0.00000 1.08893 0.00000 0.00000 0.00000 1.08893 0.00000 0.00000 1.08893 0.00000 0.00000 0.00000 -2.17785 0.00000 0.00000 -2.17785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43281E+00 :EFG003: EFG = -1.12172 *10**21 V / m**2 V20 TOT/SRF= -0.97144 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56086 0.00000 0.00000 0.56086 0.00000 0.00000 0.00000 0.56086 0.00000 0.00000 0.56086 0.00000 0.00000 0.00000 -1.12172 0.00000 0.00000 -1.12172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.116 0.000 0.000 101.116 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.784 0.000 0.000 -133.784 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226534E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226534E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882975E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882975E-02 :DEN : DENSITY INTEGRALS = -6085.457021 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52150 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52150 -0.54927 v5,v5c,v5x -1.21360 -0.45883 -0.75478 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00108 0.69818 -0.69709 v5,v5c,v5x 0.00108 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992146 -5.0991799 -3.4995866 -3.4995866 -3.4934890 :EIG00006: -3.4934890 -3.4919167 -3.4905808 -2.6569792 -2.6569792 :EIG00011: -2.6567601 -2.6567601 -2.6544640 -2.6541707 -1.2934837 :EIG00016: -1.2932993 -1.2928052 -1.2925333 -1.2922809 -1.2922809 :EIG00021: -1.2919361 -1.2919361 -1.2913638 -1.2913074 -0.3411585 :EIG00026: -0.1913322 0.0511114 0.1607162 0.2198803 0.2198803 :EIG00031: 0.2368736 0.3189531 0.3270157 0.3270157 0.3350621 :EIG00036: 0.3940492 0.4073889 0.4073889 0.4361571 0.5386577 :EIG00041: 0.6562561 0.6798548 0.6798548 0.7232856 0.7358119 :EIG00046: 0.8017502 0.8206497 0.8206497 0.9998058 1.0036370 :EIG00051: 1.0964697 1.1740975 1.1740975 1.2265295 1.2309042 :EIG00056: 1.3162389 1.3192310 1.3192310 1.5213251 1.5213251 :EIG00061: 1.5232887 1.5232887 1.5713146 1.6143085 1.6515162 :EIG00066: 1.6515162 1.6727222 1.7213112 1.7273433 1.8539451 :EIG00071: 1.9641372 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182037 0.244231 2.00000000 :BAN00031: 31 0.222432 0.269127 2.00000000 :BAN00032: 32 0.235953 0.334486 2.00000000 :BAN00033: 33 0.265667 0.334486 2.00000000 :BAN00034: 34 0.273762 0.348507 2.00000000 :BAN00035: 35 0.288194 0.376653 2.00000000 :BAN00036: 36 0.299088 0.394053 1.93047406 :BAN00037: 37 0.339077 0.423057 1.89561485 :BAN00038: 38 0.339524 0.429797 1.86903044 :BAN00039: 39 0.369802 0.524436 0.19868694 :BAN00040: 40 0.370365 0.554733 0.10619371 :BAN00041: 41 0.440194 0.662226 0.00000000 :BAN00042: 42 0.440231 0.679883 0.00000000 :BAN00043: 43 0.601651 0.820726 0.00000000 :BAN00044: 44 0.605833 0.839699 0.00000000 :BAN00045: 45 0.631728 0.911846 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88804 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232223 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2480 0.0254 2.1572 4.3516 0.0000 1.3219 1.2504 1.2140 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0948 -3.4387 0.0150 -0.5040 0.0044 -0.6590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2822 0.1785 0.4140 0.2132 6.2330 0.3253 0.0210 0.2639 :VZZ001: EFG INSIDE SPHERE 1 = -0.129617 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1336 9.9774 0.0093 0.3882 0.7453 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0759 -0.2022 9.9194 -1.2921 0.0002 -2.0419 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3681 0.1382 1.0577 0.2173 0.0580 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.189779 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879075 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3769 0.1074 0.0146 2.1462 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1358 -4.7874 6.0412 -2.6363 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2414 0.1899 0.3358 0.2223 0.0987 0.2568 0.0131 0.2598 :VZZ003: EFG INSIDE SPHERE 3 = -1.118824 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296342636 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2800156031 = 26.1772160229 sum_i Sigma_oo(i)*n(i)/2= 81.9402405144 *n/2= 82.0037693188 :EORB -0.694379049582 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396749602 Ry :2S 001: 2S -59.323150935 Ry :2PP001: 2P* -51.025174283 Ry :2P 001: 2P -50.107766991 Ry :3S 001: 3S -5.988920662 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.617 0.000 0.000 -84.617 :1S 002: 1S -804.518777544 Ry :2S 002: 2S -99.917610636 Ry :2PP002: 2P* -88.775916634 Ry :2P 002: 2P -86.433384774 Ry :3S 002: 3S -11.515534881 Ry :3PP002: 3P* -7.843067308 Ry :3P 002: 3P -7.528819877 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.800 0.000 0.000 44.800 :1S 003: 1S -91.802699723 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059925 0.000000 14883.185796 14889.245721 :RTO002: 2 27.400551 0.000000 31233.447498 31260.848050 :RTO003: 3 71.059110 0.000000 1081.934036 1152.993146 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5273379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2315928 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237976 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8790752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277063 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231170 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783873 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022440 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006250 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006393 :DIS : CHARGE DISTANCE ( 0.0022440 for atom 1 spin 1) 0.0011694 :BIG check (qbig,qrms,qtot) 0.748D-03 0.986D-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 5.42128 DISTAN 0.0002967 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0006116 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 1.0098 Expected 0.1011 Next 0.0785 All 1.0088 :INFO : Bounds 0.684D-01 0.200D+00 0.127D+01 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 4.889 RED 1.010 PRED 0.101 NEXT 0.079 :INFO : DMIXM and Projections 0.684D-01 0.785D-01 :DIRP : |BROYD|= 0.521D-03 |PRATT|= 0.423D-03 ANGLE= 53.1 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.210D-02 ANGLE= 85.3 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277570 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231052 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.499 0.000 0.000 16.499 partial forces :FOR003: 3.ATOM 88.984 0.000 0.000 -88.984 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.499 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.984 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.499000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.984000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE362:362. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42262E+00 :EFG001: EFG = 0.24718 *10**21 V / m**2 V20 TOT/SRF= 0.21406 0.02252 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12359 0.00000 0.00000 -0.12359 0.00000 0.00000 0.00000 -0.12359 0.00000 0.00000 -0.12359 0.00000 0.00000 0.00000 0.24718 0.00000 0.00000 0.24718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.18022 *10**21 V / m**2 V20 TOT/SRF= -1.88812 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09011 0.00000 0.00000 1.09011 0.00000 0.00000 0.00000 1.09011 0.00000 0.00000 1.09011 0.00000 0.00000 0.00000 -2.18022 0.00000 0.00000 -2.18022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43281E+00 :EFG003: EFG = -1.12196 *10**21 V / m**2 V20 TOT/SRF= -0.97165 -0.02397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56098 0.00000 0.00000 0.56098 0.00000 0.00000 0.00000 0.56098 0.00000 0.00000 0.56098 0.00000 0.00000 0.00000 -1.12196 0.00000 0.00000 -1.12196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.054 0.000 0.000 101.054 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.862 0.000 0.000 -133.862 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127609E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127609E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226757E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226757E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883068E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883068E-02 :DEN : DENSITY INTEGRALS = -6085.455931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45886 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02779 0.52148 -0.54927 v5,v5c,v5x -1.21364 -0.45886 -0.75478 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69817 -0.69708 v5,v5c,v5x 0.00109 0.69817 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992181 -5.0991833 -3.4996042 -3.4996042 -3.4935066 :EIG00006: -3.4935066 -3.4919055 -3.4905696 -2.6569820 -2.6569820 :EIG00011: -2.6567629 -2.6567629 -2.6544668 -2.6541735 -1.2934931 :EIG00016: -1.2933088 -1.2928155 -1.2925436 -1.2922917 -1.2922917 :EIG00021: -1.2919468 -1.2919468 -1.2913744 -1.2913181 -0.3411548 :EIG00026: -0.1913262 0.0511059 0.1607054 0.2198840 0.2198840 :EIG00031: 0.2368551 0.3189599 0.3270184 0.3270184 0.3350734 :EIG00036: 0.3940304 0.4073911 0.4073911 0.4361360 0.5386561 :EIG00041: 0.6562573 0.6798595 0.6798595 0.7232902 0.7358062 :EIG00046: 0.8017651 0.8206430 0.8206430 0.9998072 1.0036317 :EIG00051: 1.0964702 1.1741017 1.1741017 1.2265311 1.2309016 :EIG00056: 1.3162463 1.3192326 1.3192326 1.5213271 1.5213271 :EIG00061: 1.5232831 1.5232831 1.5713129 1.6143095 1.6515159 :EIG00066: 1.6515159 1.6727295 1.7213055 1.7273508 1.8539412 :EIG00071: 1.9641403 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182034 0.244229 2.00000000 :BAN00031: 31 0.222436 0.269123 2.00000000 :BAN00032: 32 0.235954 0.334489 2.00000000 :BAN00033: 33 0.265666 0.334489 2.00000000 :BAN00034: 34 0.273761 0.348511 2.00000000 :BAN00035: 35 0.288191 0.376658 2.00000000 :BAN00036: 36 0.299085 0.394035 1.93046853 :BAN00037: 37 0.339071 0.423060 1.89565129 :BAN00038: 38 0.339515 0.429800 1.86909540 :BAN00039: 39 0.369802 0.524438 0.19860609 :BAN00040: 40 0.370366 0.554729 0.10617869 :BAN00041: 41 0.440190 0.662226 0.00000000 :BAN00042: 42 0.440227 0.679888 0.00000000 :BAN00043: 43 0.601650 0.820728 0.00000000 :BAN00044: 44 0.605833 0.839699 0.00000000 :BAN00045: 45 0.631722 0.911845 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88803 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232280 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2480 0.0254 2.1572 4.3516 0.0000 1.3218 1.2505 1.2141 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0948 -3.4387 0.0150 -0.5040 0.0044 -0.6590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2822 0.1785 0.4140 0.2132 6.2330 0.3253 0.0210 0.2639 :VZZ001: EFG INSIDE SPHERE 1 = -0.121030 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1335 9.9774 0.0093 0.3882 0.7453 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0759 -0.2022 9.9194 -1.2921 0.0002 -2.0420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3681 0.1382 1.0577 0.2173 0.0580 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.190354 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879070 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3769 0.1074 0.0146 2.1462 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1358 -4.7874 6.0412 -2.6363 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2414 0.1899 0.3358 0.2223 0.0987 0.2568 0.0131 0.2598 :VZZ003: EFG INSIDE SPHERE 3 = -1.118821 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296727648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2800156031 = 26.1772160229 sum_i Sigma_oo(i)*n(i)/2= 81.9402405144 *n/2= 82.0037693188 :EORB -0.694379049582 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396719652 Ry :2S 001: 2S -59.323149716 Ry :2PP001: 2P* -51.025169692 Ry :2P 001: 2P -50.107762693 Ry :3S 001: 3S -5.988929518 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.532 0.000 0.000 -84.532 :1S 002: 1S -804.518819785 Ry :2S 002: 2S -99.917643124 Ry :2PP002: 2P* -88.775950783 Ry :2P 002: 2P -86.433418715 Ry :3S 002: 3S -11.515547220 Ry :3PP002: 3P* -7.843079394 Ry :3P 002: 3P -7.528831610 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.783 0.000 0.000 44.783 :1S 003: 1S -91.802690569 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059906 0.000000 14883.185472 14889.245378 :RTO002: 2 27.400534 0.000000 31233.449077 31260.849610 :RTO003: 3 71.059203 0.000000 1081.934006 1152.993210 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5272753 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2316499 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237770 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8790701 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277570 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231052 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006045 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006599 :DIS : CHARGE DISTANCE ( 0.0021763 for atom 1 spin 1) 0.0011469 :BIG check (qbig,qrms,qtot) 0.725D-03 0.961D-03 0.115D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42146 DISTAN 0.0002786 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005979 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 0.9584 Expected 0.0785 Next 0.0858 All 0.9761 :INFO : Bounds 0.701D-01 0.200D+00 0.116D+01 0.701D-01 :DIRM : MEMORY 8/8 RESCALE 4.890 RED 0.958 PRED 0.079 NEXT 0.086 :INFO : DMIXM and Projections 0.701D-01 0.858D-01 :DIRP : |BROYD|= 0.500D-03 |PRATT|= 0.407D-03 ANGLE= 120.0 DEGREES :DIRB : |BROYD|= 0.720D-03 |PRATT|= 0.210D-02 ANGLE= 86.1 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231239 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783743 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437940 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.522 0.000 0.000 16.522 partial forces :FOR003: 3.ATOM 89.079 0.000 0.000 -89.079 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.522 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.079 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.522000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.079000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE363:363. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42262E+00 :EFG001: EFG = 0.25399 *10**21 V / m**2 V20 TOT/SRF= 0.21997 0.02257 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12700 0.00000 0.00000 -0.12700 0.00000 0.00000 0.00000 -0.12700 0.00000 0.00000 -0.12700 0.00000 0.00000 0.00000 0.25399 0.00000 0.00000 0.25399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17888 *10**21 V / m**2 V20 TOT/SRF= -1.88696 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08944 0.00000 0.00000 1.08944 0.00000 0.00000 0.00000 1.08944 0.00000 0.00000 1.08944 0.00000 0.00000 0.00000 -2.17888 0.00000 0.00000 -2.17888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43281E+00 :EFG003: EFG = -1.12224 *10**21 V / m**2 V20 TOT/SRF= -0.97189 -0.02399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56112 0.00000 0.00000 0.56112 0.00000 0.00000 0.00000 0.56112 0.00000 0.00000 0.56112 0.00000 0.00000 0.00000 -1.12224 0.00000 0.00000 -1.12224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.654 0.000 0.000 101.654 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.945 0.000 0.000 -133.945 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226618E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226618E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883341E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883341E-02 :DEN : DENSITY INTEGRALS = -6085.456325 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52146 -0.45884 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52146 -0.54927 v5,v5c,v5x -1.21361 -0.45884 -0.75477 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00108 0.69817 -0.69709 v5,v5c,v5x 0.00108 0.69817 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992228 -5.0991881 -3.4996017 -3.4996017 -3.4935042 :EIG00006: -3.4935042 -3.4919129 -3.4905770 -2.6569873 -2.6569873 :EIG00011: -2.6567682 -2.6567682 -2.6544712 -2.6541779 -1.2934901 :EIG00016: -1.2933058 -1.2928119 -1.2925400 -1.2922882 -1.2922882 :EIG00021: -1.2919434 -1.2919434 -1.2913710 -1.2913146 -0.3411530 :EIG00026: -0.1913260 0.0511048 0.1607126 0.2198834 0.2198834 :EIG00031: 0.2368619 0.3189530 0.3270176 0.3270176 0.3350666 :EIG00036: 0.3940349 0.4073905 0.4073905 0.4361403 0.5386505 :EIG00041: 0.6562596 0.6798552 0.6798552 0.7232830 0.7358105 :EIG00046: 0.8017582 0.8206394 0.8206394 0.9998046 1.0036306 :EIG00051: 1.0964649 1.1741021 1.1741021 1.2265234 1.2308995 :EIG00056: 1.3162433 1.3192306 1.3192306 1.5213259 1.5213259 :EIG00061: 1.5232773 1.5232773 1.5713113 1.6143167 1.6515127 :EIG00066: 1.6515127 1.6727229 1.7213059 1.7273536 1.8539384 :EIG00071: 1.9641336 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182040 0.244229 2.00000000 :BAN00031: 31 0.222434 0.269123 2.00000000 :BAN00032: 32 0.235957 0.334488 2.00000000 :BAN00033: 33 0.265668 0.334488 2.00000000 :BAN00034: 34 0.273761 0.348508 2.00000000 :BAN00035: 35 0.288190 0.376656 2.00000000 :BAN00036: 36 0.299080 0.394039 1.93046801 :BAN00037: 37 0.339072 0.423061 1.89563409 :BAN00038: 38 0.339517 0.429802 1.86906608 :BAN00039: 39 0.369800 0.524434 0.19864666 :BAN00040: 40 0.370364 0.554727 0.10618516 :BAN00041: 41 0.440186 0.662228 0.00000000 :BAN00042: 42 0.440223 0.679883 0.00000000 :BAN00043: 43 0.601647 0.820723 0.00000000 :BAN00044: 44 0.605828 0.839698 0.00000000 :BAN00045: 45 0.631718 0.911845 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88803 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48244 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2480 0.0254 2.1572 4.3516 0.0000 1.3218 1.2504 1.2141 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0948 -3.4387 0.0150 -0.5040 0.0044 -0.6590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2822 0.1785 0.4140 0.2132 6.2330 0.3253 0.0210 0.2639 :VZZ001: EFG INSIDE SPHERE 1 = -0.123967 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124974 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1335 9.9774 0.0093 0.3882 0.7453 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0759 -0.2022 9.9194 -1.2921 0.0002 -2.0420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3681 0.1382 1.0577 0.2173 0.0580 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.190065 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879081 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3769 0.1074 0.0146 2.1462 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1358 -4.7874 6.0412 -2.6363 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2414 0.1899 0.3358 0.2223 0.0987 0.2568 0.0131 0.2598 :VZZ003: EFG INSIDE SPHERE 3 = -1.118862 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296741650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2800156031 = 26.1772160229 sum_i Sigma_oo(i)*n(i)/2= 81.9402405144 *n/2= 82.0037693188 :EORB -0.694379049582 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396694726 Ry :2S 001: 2S -59.323136948 Ry :2PP001: 2P* -51.025155253 Ry :2P 001: 2P -50.107748409 Ry :3S 001: 3S -5.988930485 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.873 0.000 0.000 -84.873 :1S 002: 1S -804.518813861 Ry :2S 002: 2S -99.917639708 Ry :2PP002: 2P* -88.775947095 Ry :2P 002: 2P -86.433415058 Ry :3S 002: 3S -11.515543844 Ry :3PP002: 3P* -7.843075979 Ry :3P 002: 3P -7.528828190 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.813 0.000 0.000 44.813 :1S 003: 1S -91.802700894 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059864 0.000000 14883.184871 14889.244735 :RTO002: 2 27.400381 0.000000 31233.447768 31260.848148 :RTO003: 3 71.059422 0.000000 1081.934024 1152.993446 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5273055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2316286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237719 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8790814 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277406 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231239 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783743 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005778 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006556 :DIS : CHARGE DISTANCE ( 0.0021619 for atom 1 spin 1) 0.0011318 :BIG check (qbig,qrms,qtot) 0.721D-03 0.952D-03 0.113D-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 5.42130 DISTAN 0.0002945 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0005986 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 1.0296 Expected 0.0858 Next 0.0699 All 1.0034 :INFO : Bounds 0.698D-01 0.200D+00 0.143D+01 0.698D-01 :DIRM : MEMORY 8/8 RESCALE 4.867 RED 1.030 PRED 0.086 NEXT 0.070 :INFO : DMIXM and Projections 0.698D-01 0.699D-01 :DIRP : |BROYD|= 0.434D-03 |PRATT|= 0.427D-03 ANGLE= 62.3 DEGREES :DIRB : |BROYD|= 0.701D-03 |PRATT|= 0.210D-02 ANGLE= 101.3 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277357 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346621 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231178 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437934 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.781 0.000 0.000 16.781 partial forces :FOR003: 3.ATOM 89.132 0.000 0.000 -89.132 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.781 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.132 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.781000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.132000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE364:364. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.25218 *10**21 V / m**2 V20 TOT/SRF= 0.21839 0.02255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12609 0.00000 0.00000 -0.12609 0.00000 0.00000 0.00000 -0.12609 0.00000 0.00000 -0.12609 0.00000 0.00000 0.00000 0.25218 0.00000 0.00000 0.25218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.18030 *10**21 V / m**2 V20 TOT/SRF= -1.88819 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09015 0.00000 0.00000 1.09015 0.00000 0.00000 0.00000 1.09015 0.00000 0.00000 1.09015 0.00000 0.00000 0.00000 -2.18030 0.00000 0.00000 -2.18030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43280E+00 :EFG003: EFG = -1.12194 *10**21 V / m**2 V20 TOT/SRF= -0.97162 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56097 0.00000 0.00000 0.56097 0.00000 0.00000 0.00000 0.56097 0.00000 0.00000 0.56097 0.00000 0.00000 0.00000 -1.12194 0.00000 0.00000 -1.12194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.538 0.000 0.000 101.538 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.009 0.000 0.000 -134.009 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226756E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226756E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883125E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883125E-02 :DEN : DENSITY INTEGRALS = -6085.456160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52145 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52145 -0.54927 v5,v5c,v5x -1.21361 -0.45883 -0.75478 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69817 -0.69709 v5,v5c,v5x 0.00109 0.69817 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992330 -5.0991983 -3.4995832 -3.4995832 -3.4934856 :EIG00006: -3.4934856 -3.4919018 -3.4905659 -2.6569971 -2.6569971 :EIG00011: -2.6567780 -2.6567780 -2.6544818 -2.6541885 -1.2934908 :EIG00016: -1.2933064 -1.2928130 -1.2925411 -1.2922895 -1.2922895 :EIG00021: -1.2919446 -1.2919446 -1.2913724 -1.2913160 -0.3411490 :EIG00026: -0.1913220 0.0511070 0.1607243 0.2198952 0.2198952 :EIG00031: 0.2368789 0.3189637 0.3270284 0.3270284 0.3350798 :EIG00036: 0.3940539 0.4073986 0.4073986 0.4361597 0.5386500 :EIG00041: 0.6562601 0.6798616 0.6798616 0.7232872 0.7358167 :EIG00046: 0.8017639 0.8206409 0.8206409 0.9998069 1.0036300 :EIG00051: 1.0964698 1.1741059 1.1741059 1.2265253 1.2308977 :EIG00056: 1.3162469 1.3192334 1.3192334 1.5213284 1.5213284 :EIG00061: 1.5232786 1.5232786 1.5713114 1.6143183 1.6515148 :EIG00066: 1.6515148 1.6727268 1.7213116 1.7273554 1.8539369 :EIG00071: 1.9641393 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182048 0.244239 2.00000000 :BAN00031: 31 0.222444 0.269136 2.00000000 :BAN00032: 32 0.235964 0.334500 2.00000000 :BAN00033: 33 0.265676 0.334500 2.00000000 :BAN00034: 34 0.273772 0.348522 2.00000000 :BAN00035: 35 0.288204 0.376665 2.00000000 :BAN00036: 36 0.299085 0.394058 1.93047106 :BAN00037: 37 0.339087 0.423069 1.89561466 :BAN00038: 38 0.339533 0.429810 1.86903588 :BAN00039: 39 0.369815 0.524441 0.19867603 :BAN00040: 40 0.370378 0.554730 0.10620238 :BAN00041: 41 0.440198 0.662229 0.00000000 :BAN00042: 42 0.440235 0.679890 0.00000000 :BAN00043: 43 0.601651 0.820725 0.00000000 :BAN00044: 44 0.605832 0.839700 0.00000000 :BAN00045: 45 0.631724 0.911849 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88804 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232154 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2479 0.0254 2.1572 4.3516 0.0000 1.3218 1.2504 1.2141 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0948 -3.4387 0.0150 -0.5040 0.0044 -0.6590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1785 0.4140 0.2132 6.2329 0.3253 0.0210 0.2639 :VZZ001: EFG INSIDE SPHERE 1 = -0.126102 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124999 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1336 9.9774 0.0093 0.3882 0.7453 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0759 -0.2022 9.9194 -1.2921 0.0002 -2.0421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3681 0.1382 1.0577 0.2173 0.0580 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.190264 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879108 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3769 0.1074 0.0146 2.1462 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1358 -4.7874 6.0412 -2.6363 0.0087 -0.2617 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2414 0.1899 0.3358 0.2223 0.0988 0.2568 0.0131 0.2598 :VZZ003: EFG INSIDE SPHERE 3 = -1.118874 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296457530 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2800156031 = 26.1772160229 sum_i Sigma_oo(i)*n(i)/2= 81.9402405144 *n/2= 82.0037693188 :EORB -0.694379049582 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396719471 Ry :2S 001: 2S -59.323143643 Ry :2PP001: 2P* -51.025164438 Ry :2P 001: 2P -50.107757367 Ry :3S 001: 3S -5.988914557 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.809 0.000 0.000 -84.809 :1S 002: 1S -804.518826892 Ry :2S 002: 2S -99.917648021 Ry :2PP002: 2P* -88.775956139 Ry :2P 002: 2P -86.433424013 Ry :3S 002: 3S -11.515545312 Ry :3PP002: 3P* -7.843077417 Ry :3P 002: 3P -7.528829521 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.812 0.000 0.000 44.812 :1S 003: 1S -91.802711085 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059806 0.000000 14883.185716 14889.245522 :RTO002: 2 27.400514 0.000000 31233.448933 31260.849447 :RTO003: 3 71.059868 0.000000 1081.934016 1152.993884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5274117 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2315241 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237969 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8791078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277357 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346621 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231178 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022683 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006082 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007031 :DIS : CHARGE DISTANCE ( 0.0022683 for atom 1 spin 1) 0.0011932 :BIG check (qbig,qrms,qtot) 0.756D-03 0.100D-02 0.119D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42147 DISTAN 0.0002875 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0006155 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 1.0026 Expected 0.0699 Next 0.0681 All 1.0261 :INFO : Bounds 0.681D-01 0.200D+00 0.147D+01 0.681D-01 :DIRM : MEMORY 8/8 RESCALE 4.859 RED 1.003 PRED 0.070 NEXT 0.068 :INFO : DMIXM and Projections 0.681D-01 0.681D-01 :DIRP : |BROYD|= 0.167D-04 |PRATT|= 0.405D-03 ANGLE= 85.6 DEGREES :DIRB : |BROYD|= 0.622D-04 |PRATT|= 0.210D-02 ANGLE= 68.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277379 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231159 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783543 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437912 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.729 0.000 0.000 16.729 partial forces :FOR003: 3.ATOM 89.197 0.000 0.000 -89.197 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.729 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.197 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.729000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.197000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE365:365. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.25133 *10**21 V / m**2 V20 TOT/SRF= 0.21766 0.02255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12567 0.00000 0.00000 -0.12567 0.00000 0.00000 0.00000 -0.12567 0.00000 0.00000 -0.12567 0.00000 0.00000 0.00000 0.25133 0.00000 0.00000 0.25133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.18017 *10**21 V / m**2 V20 TOT/SRF= -1.88808 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09008 0.00000 0.00000 1.09008 0.00000 0.00000 0.00000 1.09008 0.00000 0.00000 1.09008 0.00000 0.00000 0.00000 -2.18017 0.00000 0.00000 -2.18017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43280E+00 :EFG003: EFG = -1.12194 *10**21 V / m**2 V20 TOT/SRF= -0.97163 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56097 0.00000 0.00000 0.56097 0.00000 0.00000 0.00000 0.56097 0.00000 0.00000 0.56097 0.00000 0.00000 0.00000 -1.12194 0.00000 0.00000 -1.12194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.489 0.000 0.000 101.489 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.988 0.000 0.000 -133.988 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127928E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127928E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226745E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226745E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883116E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883116E-02 :DEN : DENSITY INTEGRALS = -6085.456160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52146 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52146 -0.54927 v5,v5c,v5x -1.21361 -0.45883 -0.75478 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69817 -0.69709 v5,v5c,v5x 0.00109 0.69817 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992311 -5.0991964 -3.4995860 -3.4995860 -3.4934884 :EIG00006: -3.4934884 -3.4919015 -3.4905656 -2.6569952 -2.6569952 :EIG00011: -2.6567761 -2.6567761 -2.6544798 -2.6541865 -1.2934912 :EIG00016: -1.2933068 -1.2928134 -1.2925415 -1.2922898 -1.2922898 :EIG00021: -1.2919450 -1.2919450 -1.2913727 -1.2913163 -0.3411500 :EIG00026: -0.1913229 0.0511069 0.1607217 0.2198937 0.2198937 :EIG00031: 0.2368756 0.3189635 0.3270271 0.3270271 0.3350792 :EIG00036: 0.3940506 0.4073976 0.4073976 0.4361564 0.5386508 :EIG00041: 0.6562596 0.6798612 0.6798612 0.7232876 0.7358152 :EIG00046: 0.8017637 0.8206412 0.8206412 0.9998069 1.0036303 :EIG00051: 1.0964698 1.1741052 1.1741052 1.2265259 1.2308982 :EIG00056: 1.3162466 1.3192331 1.3192331 1.5213281 1.5213281 :EIG00061: 1.5232792 1.5232792 1.5713116 1.6143172 1.6515150 :EIG00066: 1.6515150 1.6727271 1.7213108 1.7273547 1.8539376 :EIG00071: 1.9641393 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182046 0.244238 2.00000000 :BAN00031: 31 0.222443 0.269135 2.00000000 :BAN00032: 32 0.235963 0.334499 2.00000000 :BAN00033: 33 0.265675 0.334499 2.00000000 :BAN00034: 34 0.273771 0.348521 2.00000000 :BAN00035: 35 0.288203 0.376664 2.00000000 :BAN00036: 36 0.299085 0.394055 1.93047128 :BAN00037: 37 0.339085 0.423068 1.89562084 :BAN00038: 38 0.339531 0.429808 1.86904588 :BAN00039: 39 0.369813 0.524440 0.19866624 :BAN00040: 40 0.370377 0.554730 0.10619955 :BAN00041: 41 0.440197 0.662229 0.00000000 :BAN00042: 42 0.440234 0.679889 0.00000000 :BAN00043: 43 0.601651 0.820725 0.00000000 :BAN00044: 44 0.605832 0.839700 0.00000000 :BAN00045: 45 0.631723 0.911848 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88804 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2479 0.0254 2.1572 4.3516 0.0000 1.3218 1.2504 1.2141 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0948 -3.4387 0.0150 -0.5040 0.0044 -0.6590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2822 0.1785 0.4140 0.2132 6.2329 0.3253 0.0210 0.2639 :VZZ001: EFG INSIDE SPHERE 1 = -0.125173 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124998 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1336 9.9774 0.0093 0.3882 0.7453 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0759 -0.2022 9.9194 -1.2921 0.0002 -2.0421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3681 0.1382 1.0577 0.2173 0.0580 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.190264 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879103 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3769 0.1074 0.0146 2.1462 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1358 -4.7874 6.0412 -2.6363 0.0087 -0.2617 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2414 0.1899 0.3358 0.2223 0.0988 0.2568 0.0131 0.2598 :VZZ003: EFG INSIDE SPHERE 3 = -1.118868 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296494778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2800156031 = 26.1772160229 sum_i Sigma_oo(i)*n(i)/2= 81.9402405144 *n/2= 82.0037693188 :EORB -0.694379049582 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396718228 Ry :2S 001: 2S -59.323143359 Ry :2PP001: 2P* -51.025164009 Ry :2P 001: 2P -50.107756951 Ry :3S 001: 3S -5.988916283 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.782 0.000 0.000 -84.782 :1S 002: 1S -804.518825037 Ry :2S 002: 2S -99.917646814 Ry :2PP002: 2P* -88.775954813 Ry :2P 002: 2P -86.433422701 Ry :3S 002: 3S -11.515545622 Ry :3PP002: 3P* -7.843077740 Ry :3P 002: 3P -7.528829868 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.808 0.000 0.000 44.808 :1S 003: 1S -91.802709365 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059820 0.000000 14883.185656 14889.245477 :RTO002: 2 27.400521 0.000000 31233.448904 31260.849426 :RTO003: 3 71.059784 0.000000 1081.934017 1152.993801 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5273957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2315386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237953 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8791028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277379 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231159 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783543 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006089 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006962 :DIS : CHARGE DISTANCE ( 0.0022574 for atom 1 spin 1) 0.0011875 :BIG check (qbig,qrms,qtot) 0.752D-03 0.996D-03 0.119D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42146 DISTAN 0.0002868 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0006131 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 0.9968 Expected 0.0681 Next 0.0499 All 0.9962 :INFO : Bounds 0.683D-01 0.200D+00 0.200D+01 0.683D-01 :DIRM : MEMORY 8/8 RESCALE 4.850 RED 0.997 PRED 0.068 NEXT 0.050 :INFO : DMIXM and Projections 0.683D-01 0.499D-01 :DIRP : |BROYD|= 0.385D-03 |PRATT|= 0.405D-03 ANGLE= 101.5 DEGREES :DIRB : |BROYD|= 0.143D-02 |PRATT|= 0.210D-02 ANGLE= 105.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5276937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346877 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231338 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783317 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437915 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.707 0.000 0.000 16.707 partial forces :FOR003: 3.ATOM 89.180 0.000 0.000 -89.180 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.707 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.180 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.707000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.180000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE366:366. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42266E+00 :EFG001: EFG = 0.26106 *10**21 V / m**2 V20 TOT/SRF= 0.22609 0.02260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13053 0.00000 0.00000 -0.13053 0.00000 0.00000 0.00000 -0.13053 0.00000 0.00000 -0.13053 0.00000 0.00000 0.00000 0.26106 0.00000 0.00000 0.26106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.18211 *10**21 V / m**2 V20 TOT/SRF= -1.88976 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09105 0.00000 0.00000 1.09105 0.00000 0.00000 0.00000 1.09105 0.00000 0.00000 1.09105 0.00000 0.00000 0.00000 -2.18211 0.00000 0.00000 -2.18211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12182 *10**21 V / m**2 V20 TOT/SRF= -0.97152 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56091 0.00000 0.00000 0.56091 0.00000 0.00000 0.00000 0.56091 0.00000 0.00000 0.56091 0.00000 0.00000 0.00000 -1.12182 0.00000 0.00000 -1.12182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.533 0.000 0.000 101.533 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.168 0.000 0.000 -134.168 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128849E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128849E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227100E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227100E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883357E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883357E-02 :DEN : DENSITY INTEGRALS = -6085.456032 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52142 -0.45879 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02784 0.52142 -0.54926 v5,v5c,v5x -1.21357 -0.45879 -0.75478 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992375 -5.0992027 -3.4995651 -3.4995651 -3.4934676 :EIG00006: -3.4934676 -3.4919116 -3.4905757 -2.6570002 -2.6570002 :EIG00011: -2.6567811 -2.6567811 -2.6544848 -2.6541915 -1.2934788 :EIG00016: -1.2932945 -1.2928009 -1.2925290 -1.2922774 -1.2922774 :EIG00021: -1.2919326 -1.2919326 -1.2913606 -1.2913042 -0.3411400 :EIG00026: -0.1913148 0.0511101 0.1607457 0.2199054 0.2199054 :EIG00031: 0.2369057 0.3189622 0.3270373 0.3270373 0.3350802 :EIG00036: 0.3940782 0.4074062 0.4074062 0.4361842 0.5386477 :EIG00041: 0.6562649 0.6798633 0.6798633 0.7232819 0.7358252 :EIG00046: 0.8017632 0.8206414 0.8206414 0.9998053 1.0036275 :EIG00051: 1.0964714 1.1741121 1.1741121 1.2265200 1.2308957 :EIG00056: 1.3162495 1.3192365 1.3192365 1.5213303 1.5213303 :EIG00061: 1.5232766 1.5232766 1.5713111 1.6143271 1.6515135 :EIG00066: 1.6515135 1.6727245 1.7213185 1.7273599 1.8539317 :EIG00071: 1.9641397 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182063 0.244249 2.00000000 :BAN00031: 31 0.222451 0.269147 2.00000000 :BAN00032: 32 0.235974 0.334510 2.00000000 :BAN00033: 33 0.265687 0.334510 2.00000000 :BAN00034: 34 0.273783 0.348528 2.00000000 :BAN00035: 35 0.288216 0.376669 2.00000000 :BAN00036: 36 0.299086 0.394082 1.93047320 :BAN00037: 37 0.339101 0.423079 1.89557307 :BAN00038: 38 0.339550 0.429821 1.86896390 :BAN00039: 39 0.369822 0.524444 0.19876590 :BAN00040: 40 0.370385 0.554734 0.10622393 :BAN00041: 41 0.440202 0.662234 0.00000000 :BAN00042: 42 0.440239 0.679892 0.00000000 :BAN00043: 43 0.601650 0.820723 0.00000000 :BAN00044: 44 0.605828 0.839702 0.00000000 :BAN00045: 45 0.631727 0.911853 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88806 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48247 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232063 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2479 0.0254 2.1572 4.3516 0.0000 1.3219 1.2503 1.2140 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0948 -3.4387 0.0150 -0.5040 0.0044 -0.6590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1785 0.4140 0.2132 6.2329 0.3253 0.0210 0.2639 :VZZ001: EFG INSIDE SPHERE 1 = -0.134454 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125002 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1336 9.9774 0.0093 0.3882 0.7453 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0759 -0.2022 9.9194 -1.2921 0.0002 -2.0422 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3681 0.1383 1.0577 0.2174 0.0580 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.190112 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879145 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3770 0.1074 0.0146 2.1462 4.2308 0.0000 0.0264 0.0309 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1358 -4.7874 6.0412 -2.6363 0.0087 -0.2617 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2414 0.1899 0.3358 0.2223 0.0988 0.2568 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.118907 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.295875225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2800156031 = 26.1772160229 sum_i Sigma_oo(i)*n(i)/2= 81.9402405144 *n/2= 82.0037693188 :EORB -0.694379049582 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396804635 Ry :2S 001: 2S -59.323190813 Ry :2PP001: 2P* -51.025216850 Ry :2P 001: 2P -50.107809306 Ry :3S 001: 3S -5.988907184 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.814 0.000 0.000 -84.814 :1S 002: 1S -804.518822017 Ry :2S 002: 2S -99.917639740 Ry :2PP002: 2P* -88.775948391 Ry :2P 002: 2P -86.433416198 Ry :3S 002: 3S -11.515533054 Ry :3PP002: 3P* -7.843065210 Ry :3P 002: 3P -7.528817282 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.855 0.000 0.000 44.855 :1S 003: 1S -91.802688119 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059625 0.000000 14883.187339 14889.246964 :RTO002: 2 27.400401 0.000000 31233.448836 31260.849237 :RTO003: 3 71.060006 0.000000 1081.933949 1152.993955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5275120 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2314332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1238000 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8791455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5276937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346877 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231338 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783317 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023637 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007551 :DIS : CHARGE DISTANCE ( 0.0023637 for atom 1 spin 1) 0.0012396 :BIG check (qbig,qrms,qtot) 0.788D-03 0.104D-02 0.124D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42153 DISTAN 0.0002973 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0006340 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 1.0354 Expected 0.0499 Next 0.0564 All 1.0341 :INFO : Bounds 0.661D-01 0.200D+00 0.177D+01 0.661D-01 :DIRM : MEMORY 8/8 RESCALE 4.849 RED 1.035 PRED 0.050 NEXT 0.056 :INFO : DMIXM and Projections 0.661D-01 0.564D-01 :DIRP : |BROYD|= 0.175D-03 |PRATT|= 0.406D-03 ANGLE= 76.5 DEGREES :DIRB : |BROYD|= 0.572D-03 |PRATT|= 0.210D-02 ANGLE= 72.1 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346749 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783398 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437893 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.719 0.000 0.000 16.719 partial forces :FOR003: 3.ATOM 89.313 0.000 0.000 -89.313 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.719 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.313 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.719000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.313000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE367:367. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42265E+00 :EFG001: EFG = 0.25871 *10**21 V / m**2 V20 TOT/SRF= 0.22405 0.02257 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12936 0.00000 0.00000 -0.12936 0.00000 0.00000 0.00000 -0.12936 0.00000 0.00000 -0.12936 0.00000 0.00000 0.00000 0.25871 0.00000 0.00000 0.25871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.18141 *10**21 V / m**2 V20 TOT/SRF= -1.88915 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09070 0.00000 0.00000 1.09070 0.00000 0.00000 0.00000 1.09070 0.00000 0.00000 1.09070 0.00000 0.00000 0.00000 -2.18141 0.00000 0.00000 -2.18141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12194 *10**21 V / m**2 V20 TOT/SRF= -0.97163 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56097 0.00000 0.00000 0.56097 0.00000 0.00000 0.00000 0.56097 0.00000 0.00000 0.56097 0.00000 0.00000 0.00000 -1.12194 0.00000 0.00000 -1.12194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.530 0.000 0.000 101.530 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.104 0.000 0.000 -134.104 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128529E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128529E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226948E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226948E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883317E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883317E-02 :DEN : DENSITY INTEGRALS = -6085.456066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52143 -0.45881 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02783 0.52143 -0.54926 v5,v5c,v5x -1.21358 -0.45881 -0.75477 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992351 -5.0992004 -3.4995726 -3.4995726 -3.4934751 :EIG00006: -3.4934751 -3.4919105 -3.4905746 -2.6569983 -2.6569983 :EIG00011: -2.6567792 -2.6567792 -2.6544829 -2.6541896 -1.2934833 :EIG00016: -1.2932990 -1.2928054 -1.2925335 -1.2922821 -1.2922821 :EIG00021: -1.2919372 -1.2919372 -1.2913652 -1.2913088 -0.3411434 :EIG00026: -0.1913172 0.0511081 0.1607366 0.2199004 0.2199004 :EIG00031: 0.2368946 0.3189613 0.3270329 0.3270329 0.3350786 :EIG00036: 0.3940682 0.4074026 0.4074026 0.4361742 0.5386487 :EIG00041: 0.6562633 0.6798626 0.6798626 0.7232835 0.7358218 :EIG00046: 0.8017638 0.8206408 0.8206408 0.9998056 1.0036281 :EIG00051: 1.0964703 1.1741095 1.1741095 1.2265222 1.2308967 :EIG00056: 1.3162488 1.3192355 1.3192355 1.5213294 1.5213294 :EIG00061: 1.5232770 1.5232770 1.5713112 1.6143234 1.6515137 :EIG00066: 1.6515137 1.6727254 1.7213154 1.7273582 1.8539333 :EIG00071: 1.9641394 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182056 0.244244 2.00000000 :BAN00031: 31 0.222448 0.269142 2.00000000 :BAN00032: 32 0.235969 0.334505 2.00000000 :BAN00033: 33 0.265682 0.334505 2.00000000 :BAN00034: 34 0.273778 0.348524 2.00000000 :BAN00035: 35 0.288210 0.376667 2.00000000 :BAN00036: 36 0.299085 0.394072 1.93047229 :BAN00037: 37 0.339094 0.423074 1.89558879 :BAN00038: 38 0.339542 0.429816 1.86899028 :BAN00039: 39 0.369818 0.524442 0.19873351 :BAN00040: 40 0.370381 0.554732 0.10621513 :BAN00041: 41 0.440199 0.662232 0.00000000 :BAN00042: 42 0.440236 0.679891 0.00000000 :BAN00043: 43 0.601650 0.820724 0.00000000 :BAN00044: 44 0.605829 0.839701 0.00000000 :BAN00045: 45 0.631725 0.911851 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88805 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5088 6.2479 0.0254 2.1572 4.3516 0.0000 1.3219 1.2503 1.2140 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0948 -3.4387 0.0150 -0.5040 0.0044 -0.6590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1785 0.4140 0.2132 6.2329 0.3253 0.0210 0.2639 :VZZ001: EFG INSIDE SPHERE 1 = -0.131893 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1336 9.9774 0.0093 0.3882 0.7453 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0759 -0.2022 9.9194 -1.2921 0.0002 -2.0421 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3681 0.1383 1.0577 0.2174 0.0580 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.190201 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879129 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3770 0.1074 0.0146 2.1462 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1358 -4.7874 6.0412 -2.6363 0.0087 -0.2617 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2414 0.1899 0.3358 0.2223 0.0988 0.2568 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.118895 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296123360 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2800156031 = 26.1772160229 sum_i Sigma_oo(i)*n(i)/2= 81.9402405144 *n/2= 82.0037693188 :EORB -0.694379049582 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396767353 Ry :2S 001: 2S -59.323170972 Ry :2PP001: 2P* -51.025194611 Ry :2P 001: 2P -50.107787284 Ry :3S 001: 3S -5.988911293 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.805 0.000 0.000 -84.805 :1S 002: 1S -804.518826406 Ry :2S 002: 2S -99.917644953 Ry :2PP002: 2P* -88.775953508 Ry :2P 002: 2P -86.433421326 Ry :3S 002: 3S -11.515537910 Ry :3PP002: 3P* -7.843070019 Ry :3P 002: 3P -7.528822070 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.837 0.000 0.000 44.837 :1S 003: 1S -91.802695129 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059703 0.000000 14883.186596 14889.246299 :RTO002: 2 27.400408 0.000000 31233.448850 31260.849258 :RTO003: 3 71.059920 0.000000 1081.933974 1152.993894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5274634 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2314799 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237941 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8791289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783398 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005942 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007324 :DIS : CHARGE DISTANCE ( 0.0023152 for atom 1 spin 1) 0.0012139 :BIG check (qbig,qrms,qtot) 0.772D-03 0.102D-02 0.121D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42150 DISTAN 0.0002930 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0006255 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 0.9860 Expected 0.0564 Next 0.0925 All 0.9866 :INFO : Bounds 0.670D-01 0.200D+00 0.108D+01 0.670D-01 :DIRM : MEMORY 8/8 RESCALE 4.864 RED 0.986 PRED 0.056 NEXT 0.092 :INFO : DMIXM and Projections 0.670D-01 0.925D-01 :DIRP : |BROYD|= 0.614D-03 |PRATT|= 0.407D-03 ANGLE= 81.0 DEGREES :DIRB : |BROYD|= 0.184D-02 |PRATT|= 0.210D-02 ANGLE= 72.3 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277592 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346342 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231163 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437902 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.725 0.000 0.000 16.725 partial forces :FOR003: 3.ATOM 89.267 0.000 0.000 -89.267 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.725 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.267 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.725000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.267000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE368:368. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42261E+00 :EFG001: EFG = 0.24666 *10**21 V / m**2 V20 TOT/SRF= 0.21361 0.02248 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12333 0.00000 0.00000 -0.12333 0.00000 0.00000 0.00000 -0.12333 0.00000 0.00000 -0.12333 0.00000 0.00000 0.00000 0.24666 0.00000 0.00000 0.24666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17902 *10**21 V / m**2 V20 TOT/SRF= -1.88709 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08951 0.00000 0.00000 1.08951 0.00000 0.00000 0.00000 1.08951 0.00000 0.00000 1.08951 0.00000 0.00000 0.00000 -2.17902 0.00000 0.00000 -2.17902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43281E+00 :EFG003: EFG = -1.12240 *10**21 V / m**2 V20 TOT/SRF= -0.97202 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56120 0.00000 0.00000 0.56120 0.00000 0.00000 0.00000 0.56120 0.00000 0.00000 0.56120 0.00000 0.00000 0.00000 -1.12240 0.00000 0.00000 -1.12240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.396 0.000 0.000 101.396 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.859 0.000 0.000 -133.859 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226537E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226537E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883275E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883275E-02 :DEN : DENSITY INTEGRALS = -6085.456265 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02780 0.52148 -0.54927 v5,v5c,v5x -1.21364 -0.45887 -0.75477 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00108 0.69816 -0.69709 v5,v5c,v5x 0.00108 0.69816 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992259 -5.0991912 -3.4996041 -3.4996041 -3.4935065 :EIG00006: -3.4935065 -3.4918920 -3.4905560 -2.6569909 -2.6569909 :EIG00011: -2.6567718 -2.6567718 -2.6544752 -2.6541819 -1.2934998 :EIG00016: -1.2933155 -1.2928221 -1.2925502 -1.2922992 -1.2922992 :EIG00021: -1.2919543 -1.2919543 -1.2913820 -1.2913256 -0.3411565 :EIG00026: -0.1913263 0.0511015 0.1607000 0.2198859 0.2198859 :EIG00031: 0.2368492 0.3189649 0.3270202 0.3270202 0.3350802 :EIG00036: 0.3940262 0.4073916 0.4073916 0.4361318 0.5386533 :EIG00041: 0.6562571 0.6798616 0.6798616 0.7232920 0.7358065 :EIG00046: 0.8017677 0.8206378 0.8206378 0.9998073 1.0036302 :EIG00051: 1.0964674 1.1741000 1.1741000 1.2265300 1.2309005 :EIG00056: 1.3162459 1.3192315 1.3192315 1.5213258 1.5213258 :EIG00061: 1.5232781 1.5232781 1.5713117 1.6143100 1.6515153 :EIG00066: 1.6515153 1.6727306 1.7213030 1.7273525 1.8539394 :EIG00071: 1.9641383 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182031 0.244229 2.00000000 :BAN00031: 31 0.222437 0.269124 2.00000000 :BAN00032: 32 0.235953 0.334491 2.00000000 :BAN00033: 33 0.265664 0.334491 2.00000000 :BAN00034: 34 0.273761 0.348516 2.00000000 :BAN00035: 35 0.288191 0.376661 2.00000000 :BAN00036: 36 0.299084 0.394030 1.93046685 :BAN00037: 37 0.339071 0.423060 1.89566025 :BAN00038: 38 0.339514 0.429800 1.86911479 :BAN00039: 39 0.369807 0.524439 0.19857169 :BAN00040: 40 0.370370 0.554726 0.10617778 :BAN00041: 41 0.440192 0.662226 0.00000000 :BAN00042: 42 0.440229 0.679890 0.00000000 :BAN00043: 43 0.601652 0.820728 0.00000000 :BAN00044: 44 0.605835 0.839698 0.00000000 :BAN00045: 45 0.631718 0.911843 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88803 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48245 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2480 0.0254 2.1572 4.3516 0.0000 1.3218 1.2505 1.2141 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1617 -0.2514 6.0948 -3.4387 0.0150 -0.5040 0.0044 -0.6590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2822 0.1785 0.4140 0.2132 6.2330 0.3253 0.0210 0.2639 :VZZ001: EFG INSIDE SPHERE 1 = -0.116777 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124982 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1336 9.9774 0.0093 0.3882 0.7453 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6346 -0.2162 0.0759 -0.2022 9.9194 -1.2921 0.0002 -2.0420 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3681 0.1382 1.0577 0.2173 0.0580 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.190552 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879072 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3769 0.1074 0.0146 2.1462 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1358 -4.7874 6.0412 -2.6363 0.0087 -0.2618 0.0015 -0.4328 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2414 0.1899 0.3358 0.2223 0.0987 0.2568 0.0131 0.2598 :VZZ003: EFG INSIDE SPHERE 3 = -1.118859 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296966695 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2800156031 = 26.1772160229 sum_i Sigma_oo(i)*n(i)/2= 81.9402405144 *n/2= 82.0037693188 :EORB -0.694379049582 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396637389 Ry :2S 001: 2S -59.323099810 Ry :2PP001: 2P* -51.025115280 Ry :2P 001: 2P -50.107708692 Ry :3S 001: 3S -5.988923900 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.707 0.000 0.000 -84.707 :1S 002: 1S -804.518839301 Ry :2S 002: 2S -99.917661487 Ry :2PP002: 2P* -88.775969554 Ry :2P 002: 2P -86.433437431 Ry :3S 002: 3S -11.515555533 Ry :3PP002: 3P* -7.843087501 Ry :3P 002: 3P -7.528839519 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.778 0.000 0.000 44.778 :1S 003: 1S -91.802719651 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059980 0.000000 14883.184034 14889.244013 :RTO002: 2 27.400470 0.000000 31233.448679 31260.849149 :RTO003: 3 71.059585 0.000000 1081.934065 1152.993650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5273084 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2316294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237793 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8790717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277592 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346342 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231163 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021716 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005843 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006521 :DIS : CHARGE DISTANCE ( 0.0021716 for atom 1 spin 1) 0.0011360 :BIG check (qbig,qrms,qtot) 0.724D-03 0.956D-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 5.42137 DISTAN 0.0002802 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005968 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 0.9552 Expected 0.0925 Next 0.5449 All 0.9542 :INFO : Bounds 0.702D-01 0.200D+00 0.184D+00 0.702D-01 :DIRM : MEMORY 8/8 RESCALE 4.937 RED 0.955 PRED 0.092 NEXT 0.545 :INFO : DMIXM and Projections 0.702D-01 0.545D+00 :DIRP : |BROYD|= 0.339D-02 |PRATT|= 0.414D-03 ANGLE= 58.0 DEGREES :DIRB : |BROYD|= 0.104D-01 |PRATT|= 0.211D-02 ANGLE= 68.9 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5282492 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228831 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.437934 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.689 0.000 0.000 16.689 partial forces :FOR003: 3.ATOM 89.081 0.000 0.000 -89.081 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.689 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.081 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.689000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.081000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE369:369. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42217E+00 :EFG001: EFG = 0.11358 *10**21 V / m**2 V20 TOT/SRF= 0.09837 0.02153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.05679 0.00000 0.00000 -0.05679 0.00000 0.00000 0.00000 -0.05679 0.00000 0.00000 -0.05679 0.00000 0.00000 0.00000 0.11358 0.00000 0.00000 0.11358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24277E+00 :EFG002: EFG = -2.17313 *10**21 V / m**2 V20 TOT/SRF= -1.88199 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08657 0.00000 0.00000 1.08657 0.00000 0.00000 0.00000 1.08657 0.00000 0.00000 1.08657 0.00000 0.00000 0.00000 -2.17313 0.00000 0.00000 -2.17313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43304E+00 :EFG003: EFG = -1.12429 *10**21 V / m**2 V20 TOT/SRF= -0.97367 -0.02384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56215 0.00000 0.00000 0.56215 0.00000 0.00000 0.00000 0.56215 0.00000 0.00000 0.56215 0.00000 0.00000 0.00000 -1.12429 0.00000 0.00000 -1.12429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 92.123 0.000 0.000 92.123 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 130.615 0.000 0.000 -130.615 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118668E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118668E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224880E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224880E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882317E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882317E-02 :DEN : DENSITY INTEGRALS = -6085.451364 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52205 -0.45964 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02732 0.52205 -0.54938 v5,v5c,v5x -1.21437 -0.45964 -0.75474 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00102 0.69805 -0.69703 v5,v5c,v5x 0.00102 0.69805 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989607 -5.0989260 -3.5000874 -3.5000874 -3.4939874 :EIG00006: -3.4939874 -3.4918907 -3.4905539 -2.6567244 -2.6567244 :EIG00011: -2.6565053 -2.6565053 -2.6542118 -2.6539185 -1.2935726 :EIG00016: -1.2933881 -1.2928987 -1.2926269 -1.2923732 -1.2923732 :EIG00021: -1.2920283 -1.2920283 -1.2914523 -1.2913959 -0.3412908 :EIG00026: -0.1914137 0.0510601 0.1602446 0.2196521 0.2196521 :EIG00031: 0.2362785 0.3189172 0.3268128 0.3268128 0.3349845 :EIG00036: 0.3934657 0.4072305 0.4072305 0.4355680 0.5387772 :EIG00041: 0.6561939 0.6798322 0.6798322 0.7233774 0.7355671 :EIG00046: 0.8018174 0.8206615 0.8206615 0.9998164 1.0036558 :EIG00051: 1.0964700 1.1740001 1.1740001 1.2266597 1.2309804 :EIG00056: 1.3162359 1.3192110 1.3192110 1.5212918 1.5212918 :EIG00061: 1.5233585 1.5233585 1.5713385 1.6141121 1.6515387 :EIG00066: 1.6515387 1.6728034 1.7211537 1.7272579 1.8540256 :EIG00071: 1.9641579 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181719 0.244009 2.00000000 :BAN00031: 31 0.222284 0.268843 2.00000000 :BAN00032: 32 0.235730 0.334254 2.00000000 :BAN00033: 33 0.265424 0.334254 2.00000000 :BAN00034: 34 0.273504 0.348311 2.00000000 :BAN00035: 35 0.287895 0.376530 2.00000000 :BAN00036: 36 0.299077 0.393470 1.93047334 :BAN00037: 37 0.338713 0.422866 1.89655931 :BAN00038: 38 0.339095 0.429584 1.87055498 :BAN00039: 39 0.369562 0.524381 0.19677911 :BAN00040: 40 0.370127 0.554686 0.10563326 :BAN00041: 41 0.440032 0.662167 0.00000000 :BAN00042: 42 0.440072 0.679859 0.00000000 :BAN00043: 43 0.601635 0.820804 0.00000000 :BAN00044: 44 0.605875 0.839674 0.00000000 :BAN00045: 45 0.631663 0.911756 0.00000000 Energy to separate low and high energystates: -0.00631 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88768 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4441 6.5090 6.2504 0.0254 2.1571 4.3518 0.0000 1.3212 1.2531 1.2151 2.4610 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1620 -0.2515 6.0950 -3.4389 0.0150 -0.5039 0.0044 -0.6591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2821 0.1784 0.4140 0.2130 6.2354 0.3250 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.027378 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124534 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1331 9.9774 0.0093 0.3881 0.7450 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6344 -0.2163 0.0759 -0.2024 9.9194 -1.2922 0.0002 -2.0406 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3683 0.1380 1.0572 0.2171 0.0580 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.193806 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878248 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1357 -4.7874 6.0411 -2.6361 0.0087 -0.2620 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2412 0.1897 0.3355 0.2221 0.0986 0.2565 0.0131 0.2596 :VZZ003: EFG INSIDE SPHERE 3 = -1.117795 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304351920 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2800156031 = 26.1772160229 sum_i Sigma_oo(i)*n(i)/2= 81.9402405144 *n/2= 82.0037693188 :EORB -0.694379049582 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396348406 Ry :2S 001: 2S -59.323057451 Ry :2PP001: 2P* -51.025038703 Ry :2P 001: 2P -50.107635183 Ry :3S 001: 3S -5.989236582 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 79.331 0.000 0.000 -79.331 :1S 002: 1S -804.518758794 Ry :2S 002: 2S -99.917623370 Ry :2PP002: 2P* -88.775923239 Ry :2P 002: 2P -86.433392152 Ry :3S 002: 3S -11.515624739 Ry :3PP002: 3P* -7.843157477 Ry :3P 002: 3P -7.528911149 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.094 0.000 0.000 44.094 :1S 003: 1S -91.802463013 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.062499 0.000000 14883.173480 14889.235979 :RTO002: 2 27.400648 0.000000 31233.451870 31260.852518 :RTO003: 3 71.066721 0.000000 1081.934199 1153.000920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5243884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233317 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5282492 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228831 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010160 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004728 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002675 :DIS : CHARGE DISTANCE ( 0.0010160 for atom 1 spin 1) 0.0005854 :BIG check (qbig,qrms,qtot) 0.339D-03 0.470D-03 0.585D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42106 DISTAN 0.0002025 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0003351 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 0.6472 Expected 0.5449 Next 0.8721 All 0.5684 :INFO : Bounds 0.123D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 4.869 RED 0.647 PRED 0.545 NEXT 0.872 :INFO : DMIXM and Projections 0.115D+00 0.872D+00 :DIRP : |BROYD|= 0.238D-02 |PRATT|= 0.482D-03 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.638D-02 |PRATT|= 0.195D-02 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5281128 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228944 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438530 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 12.792 0.000 0.000 12.792 partial forces :FOR003: 3.ATOM 86.521 0.000 0.000 -86.521 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 12.792 partial forces :FCA003: 3.ATOM 0.000 0.000 -86.521 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 12.792000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -86.521000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE370:370. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42221E+00 :EFG001: EFG = 0.10396 *10**21 V / m**2 V20 TOT/SRF= 0.09003 0.02159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.05198 0.00000 0.00000 -0.05198 0.00000 0.00000 0.00000 -0.05198 0.00000 0.00000 -0.05198 0.00000 0.00000 0.00000 0.10396 0.00000 0.00000 0.10396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24277E+00 :EFG002: EFG = -2.18256 *10**21 V / m**2 V20 TOT/SRF= -1.89015 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09128 0.00000 0.00000 1.09128 0.00000 0.00000 0.00000 1.09128 0.00000 0.00000 1.09128 0.00000 0.00000 0.00000 -2.18256 0.00000 0.00000 -2.18256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43301E+00 :EFG003: EFG = -1.12272 *10**21 V / m**2 V20 TOT/SRF= -0.97231 -0.02378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56136 0.00000 0.00000 0.56136 0.00000 0.00000 0.00000 0.56136 0.00000 0.00000 0.56136 0.00000 0.00000 0.00000 -1.12272 0.00000 0.00000 -1.12272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 90.416 0.000 0.000 90.416 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 130.757 0.000 0.000 -130.757 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120347E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120347E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225129E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882000E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882000E-02 :DEN : DENSITY INTEGRALS = -6085.449061 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52202 -0.45959 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02733 0.52202 -0.54936 v5,v5c,v5x -1.21436 -0.45959 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00104 0.69805 -0.69701 v5,v5c,v5x 0.00104 0.69805 -0.69701 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5005 E(BOTTOM)= -3.528 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.0995 E(BOTTOM)= -5.105 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0989447 -5.0989101 -3.5000861 -3.5000861 -3.4939865 :EIG00006: -3.4939865 -3.4918847 -3.4905479 -2.6567015 -2.6567015 :EIG00011: -2.6564825 -2.6564825 -2.6541925 -2.6538991 -1.2935205 :EIG00016: -1.2933360 -1.2928475 -1.2925756 -1.2923201 -1.2923201 :EIG00021: -1.2919752 -1.2919752 -1.2913996 -1.2913431 -0.3412705 :EIG00026: -0.1913952 0.0510784 0.1602662 0.2196790 0.2196790 :EIG00031: 0.2363085 0.3189357 0.3268365 0.3268365 0.3350049 :EIG00036: 0.3934789 0.4072498 0.4072498 0.4355864 0.5387903 :EIG00041: 0.6562009 0.6798434 0.6798434 0.7233830 0.7355597 :EIG00046: 0.8018298 0.8206767 0.8206767 0.9998168 1.0036470 :EIG00051: 1.0964927 1.1740131 1.1740131 1.2266611 1.2309826 :EIG00056: 1.3162465 1.3192236 1.3192236 1.5212960 1.5212960 :EIG00061: 1.5233733 1.5233733 1.5713420 1.6141165 1.6515410 :EIG00066: 1.6515410 1.6728151 1.7211649 1.7272599 1.8540207 :EIG00071: 1.9641736 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181735 0.244031 2.00000000 :BAN00031: 31 0.222306 0.268868 2.00000000 :BAN00032: 32 0.235747 0.334278 2.00000000 :BAN00033: 33 0.265445 0.334278 2.00000000 :BAN00034: 34 0.273526 0.348333 2.00000000 :BAN00035: 35 0.287920 0.376551 2.00000000 :BAN00036: 36 0.299094 0.393483 1.93047338 :BAN00037: 37 0.338735 0.422887 1.89655596 :BAN00038: 38 0.339116 0.429606 1.87055168 :BAN00039: 39 0.369583 0.524395 0.19678264 :BAN00040: 40 0.370148 0.554703 0.10563634 :BAN00041: 41 0.440044 0.662173 0.00000000 :BAN00042: 42 0.440084 0.679871 0.00000000 :BAN00043: 43 0.601636 0.820812 0.00000000 :BAN00044: 44 0.605872 0.839678 0.00000000 :BAN00045: 45 0.631676 0.911768 0.00000000 Energy to separate low and high energystates: -0.00630 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88769 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.237311 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5086 6.2532 0.0254 2.1568 4.3518 0.0000 1.3208 1.2558 1.2141 2.4625 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1623 -0.2515 6.0954 -3.4387 0.0149 -0.5060 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2817 0.1785 0.4132 0.2129 6.2383 0.3248 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.102664 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1327 9.9773 0.0093 0.3880 0.7447 0.0000 1.9974 1.9981 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6289 -0.2166 0.0777 -0.2019 9.9194 -1.2921 0.0002 -2.0289 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3735 0.1367 1.0550 0.2172 0.0580 0.3049 0.0091 0.3229 :VZZ002: EFG INSIDE SPHERE 2 = -2.199055 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877729 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3766 6.3764 0.1072 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1373 -4.7839 6.0412 -2.6360 0.0086 -0.2628 0.0015 -0.4345 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2393 0.1901 0.3352 0.2218 0.0986 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.118873 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306911301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3288507035 = 26.1824168417 sum_i Sigma_oo(i)*n(i)/2= 81.9728739287 *n/2= 81.9361837957 :EORB -0.677265532086 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396876042 Ry :2S 001: 2S -59.323351551 Ry :2PP001: 2P* -51.025364463 Ry :2P 001: 2P -50.107958084 Ry :3S 001: 3S -5.989239121 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 78.404 0.000 0.000 -78.404 :1S 002: 1S -804.518691076 Ry :2S 002: 2S -99.917549687 Ry :2PP002: 2P* -88.775849903 Ry :2P 002: 2P -86.433318786 Ry :3S 002: 3S -11.515567730 Ry :3PP002: 3P* -7.843101251 Ry :3P 002: 3P -7.528855401 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.138 0.000 0.000 44.138 :1S 003: 1S -91.802325602 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060065 0.000000 14883.182447 14889.242512 :RTO002: 2 27.390985 0.000000 31233.453705 31260.844690 :RTO003: 3 71.064479 0.000000 1081.933855 1152.998333 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5222389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2366813 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1226044 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777294 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5281128 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346154 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228944 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015569 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003086 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006543 :DIS : CHARGE DISTANCE ( 0.0015569 for atom 1 spin 1) 0.0008399 :BIG check (qbig,qrms,qtot) 0.519D-03 0.701D-03 0.840D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42150 DISTAN 0.0001945 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0002695 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 0.8858 Expected 0.8721 Next 0.7076 All 0.8140 :INFO : Bounds 0.141D+00 0.200D+00 0.141D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 4.743 RED 0.886 PRED 0.872 NEXT 0.708 :INFO : DMIXM and Projections 0.141D+00 0.708D+00 :DIRP : |BROYD|= 0.106D-02 |PRATT|= 0.554D-03 ANGLE= 41.4 DEGREES :DIRB : |BROYD|= 0.269D-02 |PRATT|= 0.195D-02 ANGLE= 54.4 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347729 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229485 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425962 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 12.012 0.000 0.000 12.012 partial forces :FOR003: 3.ATOM 86.619 0.000 0.000 -86.619 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 12.012 partial forces :FCA003: 3.ATOM 0.000 0.000 -86.619 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 12.012000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -86.619000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE371:371. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42250E+00 :EFG001: EFG = 0.13557 *10**21 V / m**2 V20 TOT/SRF= 0.11740 0.02201 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06778 0.00000 0.00000 -0.06778 0.00000 0.00000 0.00000 -0.06778 0.00000 0.00000 -0.06778 0.00000 0.00000 0.00000 0.13557 0.00000 0.00000 0.13557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.18531 *10**21 V / m**2 V20 TOT/SRF= -1.89254 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09266 0.00000 0.00000 1.09266 0.00000 0.00000 0.00000 1.09266 0.00000 0.00000 1.09266 0.00000 0.00000 0.00000 -2.18531 0.00000 0.00000 -2.18531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.12248 *10**21 V / m**2 V20 TOT/SRF= -0.97210 -0.02389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56124 0.00000 0.00000 0.56124 0.00000 0.00000 0.00000 0.56124 0.00000 0.00000 0.56124 0.00000 0.00000 0.00000 -1.12248 0.00000 0.00000 -1.12248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.677 0.000 0.000 97.677 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.828 0.000 0.000 -132.828 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122905E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122905E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224523E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224523E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882329E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882329E-02 :DEN : DENSITY INTEGRALS = -6085.454807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45916 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02766 0.52165 -0.54930 v5,v5c,v5x -1.21394 -0.45916 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69809 -0.69703 v5,v5c,v5x 0.00106 0.69809 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991415 -5.0991068 -3.4997646 -3.4997646 -3.4936669 :EIG00006: -3.4936669 -3.4916747 -3.4903384 -2.6569040 -2.6569040 :EIG00011: -2.6566849 -2.6566849 -2.6543905 -2.6540972 -1.2935358 :EIG00016: -1.2933514 -1.2928615 -1.2925896 -1.2923351 -1.2923351 :EIG00021: -1.2919902 -1.2919902 -1.2914159 -1.2913595 -0.3411952 :EIG00026: -0.1913519 0.0510975 0.1605396 0.2198914 0.2198914 :EIG00031: 0.2366502 0.3190763 0.3270236 0.3270236 0.3351948 :EIG00036: 0.3938189 0.4073869 0.4073869 0.4359282 0.5386924 :EIG00041: 0.6562285 0.6798852 0.6798852 0.7233665 0.7357064 :EIG00046: 0.8018266 0.8206409 0.8206409 0.9998268 1.0036262 :EIG00051: 1.0965015 1.1740778 1.1740778 1.2265689 1.2309138 :EIG00056: 1.3162481 1.3192268 1.3192268 1.5213179 1.5213179 :EIG00061: 1.5233019 1.5233019 1.5713151 1.6142527 1.6515332 :EIG00066: 1.6515332 1.6727920 1.7212553 1.7273385 1.8539658 :EIG00071: 1.9641660 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181928 0.244205 2.00000000 :BAN00031: 31 0.222442 0.269103 2.00000000 :BAN00032: 32 0.235919 0.334500 2.00000000 :BAN00033: 33 0.265626 0.334500 2.00000000 :BAN00034: 34 0.273732 0.348572 2.00000000 :BAN00035: 35 0.288171 0.376702 2.00000000 :BAN00036: 36 0.299117 0.393823 1.93045421 :BAN00037: 37 0.339024 0.423035 1.89611592 :BAN00038: 38 0.339421 0.429765 1.86990416 :BAN00039: 39 0.369842 0.524459 0.19753252 :BAN00040: 40 0.370406 0.554715 0.10599318 :BAN00041: 41 0.440211 0.662198 0.00000000 :BAN00042: 42 0.440249 0.679913 0.00000000 :BAN00043: 43 0.601674 0.820763 0.00000000 :BAN00044: 44 0.605881 0.839691 0.00000000 :BAN00045: 45 0.631703 0.911822 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88794 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48218 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234988 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2511 0.0254 2.1568 4.3517 0.0000 1.3207 1.2548 1.2137 2.4618 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1621 -0.2514 6.0952 -3.4385 0.0149 -0.5060 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1786 0.4133 0.2131 6.2361 0.3250 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.072106 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9774 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6290 -0.2166 0.0776 -0.2018 9.9194 -1.2921 0.0002 -2.0304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3734 0.1369 1.0555 0.2173 0.0580 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.197772 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878339 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2305 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1374 -4.7839 6.0412 -2.6362 0.0086 -0.2626 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1902 0.3354 0.2220 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119801 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302255267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3288507035 = 26.1824168417 sum_i Sigma_oo(i)*n(i)/2= 81.9728739287 *n/2= 81.9361837957 :EORB -0.677265532086 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396714062 Ry :2S 001: 2S -59.323146289 Ry :2PP001: 2P* -51.025165590 Ry :2P 001: 2P -50.107758641 Ry :3S 001: 3S -5.988956101 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.548 0.000 0.000 -82.548 :1S 002: 1S -804.518812016 Ry :2S 002: 2S -99.917644091 Ry :2PP002: 2P* -88.775949489 Ry :2P 002: 2P -86.433417715 Ry :3S 002: 3S -11.515588890 Ry :3PP002: 3P* -7.843121514 Ry :3P 002: 3P -7.528874404 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.515 0.000 0.000 44.515 :1S 003: 1S -91.802580548 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058550 0.000000 14883.184557 14889.243107 :RTO002: 2 27.392089 0.000000 31233.453098 31260.845187 :RTO003: 3 71.054570 0.000000 1081.933922 1152.988492 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5246865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230944 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347729 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229485 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009738 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002044 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001562 :DIS : CHARGE DISTANCE ( 0.0009738 for atom 1 spin 1) 0.0004448 :BIG check (qbig,qrms,qtot) 0.325D-03 0.411D-03 0.445D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42161 DISTAN 0.0000924 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002177 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 0.6628 Expected 0.7076 Next 0.7640 All 0.7862 :INFO : Bounds 0.179D+00 0.200D+00 0.131D+00 0.131D+00 :DIRM : MEMORY 8/8 RESCALE 4.764 RED 0.663 PRED 0.708 NEXT 0.764 :INFO : DMIXM and Projections 0.131D+00 0.764D+00 :DIRP : |BROYD|= 0.314D-03 |PRATT|= 0.246D-03 ANGLE= 56.2 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.143D-02 ANGLE= 46.7 DEGREES MSEC1 MIXING SCHEME WITH 0.131 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278897 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229158 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783500 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425448 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.129 0.000 0.000 15.129 partial forces :FOR003: 3.ATOM 88.313 0.000 0.000 -88.313 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.129 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.313 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.129000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.313000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE372:372. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.12030 *10**21 V / m**2 V20 TOT/SRF= 0.10418 0.02204 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06015 0.00000 0.00000 -0.06015 0.00000 0.00000 0.00000 -0.06015 0.00000 0.00000 -0.06015 0.00000 0.00000 0.00000 0.12030 0.00000 0.00000 0.12030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.18621 *10**21 V / m**2 V20 TOT/SRF= -1.89331 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09310 0.00000 0.00000 1.09310 0.00000 0.00000 0.00000 1.09310 0.00000 0.00000 1.09310 0.00000 0.00000 0.00000 -2.18621 0.00000 0.00000 -2.18621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12285 *10**21 V / m**2 V20 TOT/SRF= -0.97242 -0.02393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 -1.12285 0.00000 0.00000 -1.12285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.390 0.000 0.000 98.390 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.942 0.000 0.000 -132.942 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122708E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223705E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223705E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882468E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882468E-02 :DEN : DENSITY INTEGRALS = -6085.453917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52162 -0.45914 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02768 0.52162 -0.54931 v5,v5c,v5x -1.21393 -0.45914 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00105 0.69808 -0.69703 v5,v5c,v5x 0.00105 0.69808 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991496 -5.0991149 -3.4997971 -3.4997971 -3.4936996 :EIG00006: -3.4936996 -3.4916364 -3.4903000 -2.6569129 -2.6569129 :EIG00011: -2.6566938 -2.6566938 -2.6543972 -2.6541039 -1.2935452 :EIG00016: -1.2933608 -1.2928709 -1.2925990 -1.2923423 -1.2923423 :EIG00021: -1.2919975 -1.2919975 -1.2914225 -1.2913661 -0.3411945 :EIG00026: -0.1913562 0.0510970 0.1605316 0.2199003 0.2199003 :EIG00031: 0.2366287 0.3190917 0.3270291 0.3270291 0.3352143 :EIG00036: 0.3937857 0.4073904 0.4073904 0.4358936 0.5386826 :EIG00041: 0.6562271 0.6798782 0.6798782 0.7233656 0.7356940 :EIG00046: 0.8018268 0.8206332 0.8206332 0.9998261 1.0036204 :EIG00051: 1.0965000 1.1740804 1.1740804 1.2265542 1.2309061 :EIG00056: 1.3162436 1.3192198 1.3192198 1.5213168 1.5213168 :EIG00061: 1.5232913 1.5232913 1.5713096 1.6142642 1.6515288 :EIG00066: 1.6515288 1.6727904 1.7212481 1.7273483 1.8539631 :EIG00071: 1.9641584 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181928 0.244205 2.00000000 :BAN00031: 31 0.222444 0.269106 2.00000000 :BAN00032: 32 0.235928 0.334508 2.00000000 :BAN00033: 33 0.265632 0.334508 2.00000000 :BAN00034: 34 0.273733 0.348586 2.00000000 :BAN00035: 35 0.288174 0.376715 2.00000000 :BAN00036: 36 0.299111 0.393790 1.93044832 :BAN00037: 37 0.339025 0.423039 1.89617517 :BAN00038: 38 0.339413 0.429770 1.87000871 :BAN00039: 39 0.369852 0.524456 0.19739802 :BAN00040: 40 0.370416 0.554708 0.10596978 :BAN00041: 41 0.440207 0.662196 0.00000000 :BAN00042: 42 0.440245 0.679905 0.00000000 :BAN00043: 43 0.601669 0.820755 0.00000000 :BAN00044: 44 0.605876 0.839686 0.00000000 :BAN00045: 45 0.631690 0.911820 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88792 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48217 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234949 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2511 0.0254 2.1568 4.3517 0.0000 1.3206 1.2550 1.2139 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1621 -0.2514 6.0952 -3.4386 0.0149 -0.5060 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1786 0.4133 0.2131 6.2361 0.3250 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.093984 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9774 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6291 -0.2166 0.0776 -0.2018 9.9194 -1.2921 0.0002 -2.0306 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3734 0.1369 1.0555 0.2173 0.0580 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.197387 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878354 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1374 -4.7839 6.0412 -2.6362 0.0086 -0.2626 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1902 0.3355 0.2220 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119846 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302685036 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3288507035 = 26.1824168417 sum_i Sigma_oo(i)*n(i)/2= 81.9728739287 *n/2= 81.9361837957 :EORB -0.677265532086 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396724574 Ry :2S 001: 2S -59.323169547 Ry :2PP001: 2P* -51.025187667 Ry :2P 001: 2P -50.107780814 Ry :3S 001: 3S -5.988967005 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.962 0.000 0.000 -82.962 :1S 002: 1S -804.518801138 Ry :2S 002: 2S -99.917637904 Ry :2PP002: 2P* -88.775942368 Ry :2P 002: 2P -86.433410709 Ry :3S 002: 3S -11.515596370 Ry :3PP002: 3P* -7.843129115 Ry :3P 002: 3P -7.528882234 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.543 0.000 0.000 44.543 :1S 003: 1S -91.802590633 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058362 0.000000 14883.184537 14889.242899 :RTO002: 2 27.392306 0.000000 31233.452489 31260.844795 :RTO003: 3 71.054913 0.000000 1081.933934 1152.988848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5246992 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343185 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231123 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783541 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278897 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347892 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229158 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783500 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002540 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001447 :DIS : CHARGE DISTANCE ( 0.0008367 for atom 1 spin 1) 0.0004118 :BIG check (qbig,qrms,qtot) 0.279D-03 0.362D-03 0.412D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42150 DISTAN 0.0000797 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0001869 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 0.8601 Expected 0.7640 Next 0.4508 All 0.8587 :INFO : Bounds 0.152D+00 0.200D+00 0.222D+00 0.152D+00 :DIRM : MEMORY 8/8 RESCALE 4.799 RED 0.860 PRED 0.764 NEXT 0.451 :INFO : DMIXM and Projections 0.152D+00 0.451D+00 :DIRP : |BROYD|= 0.113D-02 |PRATT|= 0.248D-03 ANGLE= 46.3 DEGREES :DIRB : |BROYD|= 0.281D-02 |PRATT|= 0.143D-02 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.152 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229145 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783801 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425443 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.428 0.000 0.000 15.428 partial forces :FOR003: 3.ATOM 88.399 0.000 0.000 -88.399 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.428 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.399 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.428000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.399000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE373:373. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.12020 *10**21 V / m**2 V20 TOT/SRF= 0.10409 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06010 0.00000 0.00000 -0.06010 0.00000 0.00000 0.00000 -0.06010 0.00000 0.00000 -0.06010 0.00000 0.00000 0.00000 0.12020 0.00000 0.00000 0.12020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.18736 *10**21 V / m**2 V20 TOT/SRF= -1.89431 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09368 0.00000 0.00000 1.09368 0.00000 0.00000 0.00000 1.09368 0.00000 0.00000 1.09368 0.00000 0.00000 0.00000 -2.18736 0.00000 0.00000 -2.18736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12379 *10**21 V / m**2 V20 TOT/SRF= -0.97323 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56189 0.00000 0.00000 0.56189 0.00000 0.00000 0.00000 0.56189 0.00000 0.00000 0.56189 0.00000 0.00000 0.00000 -1.12379 0.00000 0.00000 -1.12379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.985 0.000 0.000 100.985 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.447 0.000 0.000 -133.447 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124345E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124345E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221793E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221793E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883048E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883048E-02 :DEN : DENSITY INTEGRALS = -6085.449005 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52153 -0.45903 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02777 0.52153 -0.54930 v5,v5c,v5x -1.21384 -0.45903 -0.75481 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00105 0.69810 -0.69706 v5,v5c,v5x 0.00105 0.69810 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991880 -5.0991533 -3.4998773 -3.4998773 -3.4937797 :EIG00006: -3.4937797 -3.4916595 -3.4903230 -2.6569540 -2.6569540 :EIG00011: -2.6567349 -2.6567349 -2.6544328 -2.6541395 -1.2935576 :EIG00016: -1.2933732 -1.2928817 -1.2926098 -1.2923493 -1.2923493 :EIG00021: -1.2920044 -1.2920044 -1.2914284 -1.2913720 -0.3411835 :EIG00026: -0.1913589 0.0510945 0.1605334 0.2198898 0.2198898 :EIG00031: 0.2365988 0.3190635 0.3270141 0.3270141 0.3351889 :EIG00036: 0.3937215 0.4073808 0.4073808 0.4358257 0.5386529 :EIG00041: 0.6562327 0.6798428 0.6798428 0.7233333 0.7356767 :EIG00046: 0.8018057 0.8206149 0.8206149 0.9998126 1.0036042 :EIG00051: 1.0964801 1.1740884 1.1740884 1.2265101 1.2308879 :EIG00056: 1.3162325 1.3192031 1.3192031 1.5213140 1.5213140 :EIG00061: 1.5232615 1.5232615 1.5712959 1.6143009 1.6515082 :EIG00066: 1.6515082 1.6727648 1.7212338 1.7273705 1.8539495 :EIG00071: 1.9641271 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181943 0.244188 2.00000000 :BAN00031: 31 0.222429 0.269087 2.00000000 :BAN00032: 32 0.235941 0.334490 2.00000000 :BAN00033: 33 0.265638 0.334490 2.00000000 :BAN00034: 34 0.273716 0.348563 2.00000000 :BAN00035: 35 0.288153 0.376710 2.00000000 :BAN00036: 36 0.299076 0.393726 1.93042871 :BAN00037: 37 0.338999 0.423041 1.89622452 :BAN00038: 38 0.339381 0.429777 1.87008526 :BAN00039: 39 0.369821 0.524426 0.19733925 :BAN00040: 40 0.370384 0.554691 0.10592225 :BAN00041: 41 0.440159 0.662199 0.00000000 :BAN00042: 42 0.440197 0.679870 0.00000000 :BAN00043: 43 0.601636 0.820724 0.00000000 :BAN00044: 44 0.605838 0.839672 0.00000000 :BAN00045: 45 0.631653 0.911814 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88788 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2513 0.0254 2.1568 4.3516 0.0000 1.3205 1.2552 1.2141 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1620 -0.2514 6.0952 -3.4386 0.0149 -0.5060 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1786 0.4132 0.2131 6.2364 0.3250 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.110952 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124253 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9774 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6291 -0.2166 0.0776 -0.2018 9.9194 -1.2921 0.0002 -2.0310 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3734 0.1369 1.0554 0.2173 0.0580 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.195849 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878369 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1374 -4.7839 6.0412 -2.6363 0.0086 -0.2626 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1902 0.3355 0.2220 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119897 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.304640826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3288507035 = 26.1824168417 sum_i Sigma_oo(i)*n(i)/2= 81.9728739287 *n/2= 81.9361837957 :EORB -0.677265532086 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396807457 Ry :2S 001: 2S -59.323284206 Ry :2PP001: 2P* -51.025299527 Ry :2P 001: 2P -50.107892906 Ry :3S 001: 3S -5.989035965 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.466 0.000 0.000 -84.466 :1S 002: 1S -804.518808409 Ry :2S 002: 2S -99.917647639 Ry :2PP002: 2P* -88.775951882 Ry :2P 002: 2P -86.433420245 Ry :3S 002: 3S -11.515605599 Ry :3PP002: 3P* -7.843138268 Ry :3P 002: 3P -7.528891380 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.680 0.000 0.000 44.680 :1S 003: 1S -91.802653400 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057805 0.000000 14883.184859 14889.242664 :RTO002: 2 27.392062 0.000000 31233.449483 31260.841545 :RTO003: 3 71.056511 0.000000 1081.934000 1152.990512 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230508 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229145 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783801 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003324 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001941 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000635 :DIS : CHARGE DISTANCE ( 0.0003324 for atom 1 spin 1) 0.0001967 :BIG check (qbig,qrms,qtot) 0.111D-03 0.159D-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 5.42111 DISTAN 0.0000461 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0000994 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 0.5558 Expected 0.4508 Next 0.7088 All 0.5332 :INFO : Bounds 0.286D+00 0.200D+00 0.141D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 4.801 RED 0.556 PRED 0.451 NEXT 0.709 :INFO : DMIXM and Projections 0.141D+00 0.709D+00 :DIRP : |BROYD|= 0.512D-03 |PRATT|= 0.133D-03 ANGLE= 79.1 DEGREES :DIRB : |BROYD|= 0.162D-02 |PRATT|= 0.704D-03 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347522 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229406 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.519 0.000 0.000 16.519 partial forces :FOR003: 3.ATOM 88.767 0.000 0.000 -88.767 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.519 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.767 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.519000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.767000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE374:374. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42269E+00 :EFG001: EFG = 0.13356 *10**21 V / m**2 V20 TOT/SRF= 0.11567 0.02241 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06678 0.00000 0.00000 -0.06678 0.00000 0.00000 0.00000 -0.06678 0.00000 0.00000 -0.06678 0.00000 0.00000 0.00000 0.13356 0.00000 0.00000 0.13356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.19036 *10**21 V / m**2 V20 TOT/SRF= -1.89691 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09518 0.00000 0.00000 1.09518 0.00000 0.00000 0.00000 1.09518 0.00000 0.00000 1.09518 0.00000 0.00000 0.00000 -2.19036 0.00000 0.00000 -2.19036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43280E+00 :EFG003: EFG = -1.12388 *10**21 V / m**2 V20 TOT/SRF= -0.97331 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56194 0.00000 0.00000 0.56194 0.00000 0.00000 0.00000 0.56194 0.00000 0.00000 0.56194 0.00000 0.00000 0.00000 -1.12388 0.00000 0.00000 -1.12388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.038 0.000 0.000 102.038 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.852 0.000 0.000 -133.852 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221375E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221375E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883291E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883291E-02 :DEN : DENSITY INTEGRALS = -6085.445284 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52146 -0.45895 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02782 0.52146 -0.54929 v5,v5c,v5x -1.21376 -0.45895 -0.75481 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00105 0.69812 -0.69707 v5,v5c,v5x 0.00105 0.69812 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992187 -5.0991840 -3.4998817 -3.4998817 -3.4937845 :EIG00006: -3.4937845 -3.4916896 -3.4903533 -2.6569846 -2.6569846 :EIG00011: -2.6567655 -2.6567655 -2.6544623 -2.6541690 -1.2935596 :EIG00016: -1.2933753 -1.2928829 -1.2926111 -1.2923501 -1.2923501 :EIG00021: -1.2920052 -1.2920052 -1.2914295 -1.2913731 -0.3411681 :EIG00026: -0.1913504 0.0510965 0.1605615 0.2198962 0.2198962 :EIG00031: 0.2366240 0.3190479 0.3270177 0.3270177 0.3351767 :EIG00036: 0.3937316 0.4073854 0.4073854 0.4358354 0.5386378 :EIG00041: 0.6562397 0.6798320 0.6798320 0.7233151 0.7356822 :EIG00046: 0.8017992 0.8206093 0.8206093 0.9998053 1.0035947 :EIG00051: 1.0964749 1.1740991 1.1740991 1.2264895 1.2308773 :EIG00056: 1.3162331 1.3192013 1.3192013 1.5213163 1.5213163 :EIG00061: 1.5232482 1.5232482 1.5712900 1.6143238 1.6514986 :EIG00066: 1.6514986 1.6727535 1.7212379 1.7273832 1.8539371 :EIG00071: 1.9641179 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181968 0.244193 2.00000000 :BAN00031: 31 0.222433 0.269093 2.00000000 :BAN00032: 32 0.235957 0.334493 2.00000000 :BAN00033: 33 0.265652 0.334493 2.00000000 :BAN00034: 34 0.273722 0.348557 2.00000000 :BAN00035: 35 0.288158 0.376712 2.00000000 :BAN00036: 36 0.299062 0.393736 1.93042065 :BAN00037: 37 0.339005 0.423053 1.89618004 :BAN00038: 38 0.339390 0.429793 1.87001271 :BAN00039: 39 0.369815 0.524418 0.19745165 :BAN00040: 40 0.370378 0.554689 0.10593494 :BAN00041: 41 0.440145 0.662204 0.00000000 :BAN00042: 42 0.440183 0.679859 0.00000000 :BAN00043: 43 0.601622 0.820710 0.00000000 :BAN00044: 44 0.605818 0.839669 0.00000000 :BAN00045: 45 0.631644 0.911817 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88788 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235067 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2514 0.0254 2.1568 4.3516 0.0000 1.3206 1.2551 1.2141 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1620 -0.2514 6.0952 -3.4387 0.0149 -0.5060 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1786 0.4132 0.2131 6.2365 0.3250 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.103008 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124234 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6291 -0.2165 0.0776 -0.2018 9.9194 -1.2921 0.0002 -2.0312 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3734 0.1369 1.0554 0.2173 0.0580 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.195342 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878417 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1374 -4.7839 6.0412 -2.6363 0.0086 -0.2626 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1902 0.3355 0.2220 0.0987 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119933 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305115947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3288507035 = 26.1824168417 sum_i Sigma_oo(i)*n(i)/2= 81.9728739287 *n/2= 81.9361837957 :EORB -0.677265532086 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396956506 Ry :2S 001: 2S -59.323390862 Ry :2PP001: 2P* -51.025412530 Ry :2P 001: 2P -50.108005333 Ry :3S 001: 3S -5.989053262 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.083 0.000 0.000 -85.083 :1S 002: 1S -804.518848623 Ry :2S 002: 2S -99.917676940 Ry :2PP002: 2P* -88.775983231 Ry :2P 002: 2P -86.433451333 Ry :3S 002: 3S -11.515608547 Ry :3PP002: 3P* -7.843140967 Ry :3P 002: 3P -7.528893657 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.774 0.000 0.000 44.774 :1S 003: 1S -91.802680374 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057386 0.000000 14883.187188 14889.244573 :RTO002: 2 27.391861 0.000000 31233.448859 31260.840720 :RTO003: 3 71.057777 0.000000 1081.933981 1152.991758 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244979 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344374 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347522 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229406 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001228 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000561 :DIS : CHARGE DISTANCE ( 0.0002341 for atom 1 spin 1) 0.0001376 :BIG check (qbig,qrms,qtot) 0.780D-04 0.110D-03 0.138D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42111 DISTAN 0.0000535 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000666 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 0.9477 Expected 0.7088 Next 0.3795 All 0.6919 :INFO : Bounds 0.200D+00 0.200D+00 0.264D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.631 RED 0.948 PRED 0.709 NEXT 0.380 :INFO : DMIXM and Projections 0.200D+00 0.380D+00 :DIRP : |BROYD|= 0.568D-03 |PRATT|= 0.211D-03 ANGLE= 27.3 DEGREES :DIRB : |BROYD|= 0.194D-02 |PRATT|= 0.690D-03 ANGLE= 36.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229511 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425475 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.955 0.000 0.000 16.955 partial forces :FOR003: 3.ATOM 89.078 0.000 0.000 -89.078 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.955 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.078 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.955000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.078000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE375:375. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.12898 *10**21 V / m**2 V20 TOT/SRF= 0.11170 0.02222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06449 0.00000 0.00000 -0.06449 0.00000 0.00000 0.00000 -0.06449 0.00000 0.00000 -0.06449 0.00000 0.00000 0.00000 0.12898 0.00000 0.00000 0.12898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19260 *10**21 V / m**2 V20 TOT/SRF= -1.89885 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09630 0.00000 0.00000 1.09630 0.00000 0.00000 0.00000 1.09630 0.00000 0.00000 1.09630 0.00000 0.00000 0.00000 -2.19260 0.00000 0.00000 -2.19260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12425 *10**21 V / m**2 V20 TOT/SRF= -0.97363 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56213 0.00000 0.00000 0.56213 0.00000 0.00000 0.00000 0.56213 0.00000 0.00000 0.56213 0.00000 0.00000 0.00000 -1.12425 0.00000 0.00000 -1.12425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.885 0.000 0.000 100.885 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.561 0.000 0.000 -133.561 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125962E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125962E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221110E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221110E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883014E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883014E-02 :DEN : DENSITY INTEGRALS = -6085.443708 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45905 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52151 -0.54929 v5,v5c,v5x -1.21385 -0.45905 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00105 0.69811 -0.69706 v5,v5c,v5x 0.00105 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992076 -5.0991728 -3.4999022 -3.4999022 -3.4938047 :EIG00006: -3.4938047 -3.4916854 -3.4903490 -2.6569735 -2.6569735 :EIG00011: -2.6567545 -2.6567545 -2.6544537 -2.6541604 -1.2935799 :EIG00016: -1.2933956 -1.2929040 -1.2926321 -1.2923739 -1.2923739 :EIG00021: -1.2920290 -1.2920290 -1.2914538 -1.2913974 -0.3411777 :EIG00026: -0.1913503 0.0510887 0.1605215 0.2198815 0.2198815 :EIG00031: 0.2365839 0.3190520 0.3270063 0.3270063 0.3351797 :EIG00036: 0.3936997 0.4073763 0.4073763 0.4358055 0.5386518 :EIG00041: 0.6562348 0.6798426 0.6798426 0.7233319 0.7356677 :EIG00046: 0.8018189 0.8206104 0.8206104 0.9998089 1.0035958 :EIG00051: 1.0964784 1.1740913 1.1740913 1.2265124 1.2308851 :EIG00056: 1.3162409 1.3192061 1.3192061 1.5213160 1.5213160 :EIG00061: 1.5232560 1.5232560 1.5712944 1.6143006 1.6515039 :EIG00066: 1.6515039 1.6727701 1.7212284 1.7273746 1.8539416 :EIG00071: 1.9641290 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181939 0.244180 2.00000000 :BAN00031: 31 0.222427 0.269075 2.00000000 :BAN00032: 32 0.235935 0.334479 2.00000000 :BAN00033: 33 0.265631 0.334479 2.00000000 :BAN00034: 34 0.273707 0.348547 2.00000000 :BAN00035: 35 0.288139 0.376704 2.00000000 :BAN00036: 36 0.299067 0.393704 1.93019246 :BAN00037: 37 0.338981 0.423039 1.89647734 :BAN00038: 38 0.339362 0.429777 1.87011104 :BAN00039: 39 0.369801 0.524421 0.19731578 :BAN00040: 40 0.370365 0.554687 0.10590337 :BAN00041: 41 0.440143 0.662200 0.00000000 :BAN00042: 42 0.440181 0.679870 0.00000000 :BAN00043: 43 0.601628 0.820725 0.00000000 :BAN00044: 44 0.605830 0.839671 0.00000000 :BAN00045: 45 0.631646 0.911811 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2515 0.0254 2.1568 4.3516 0.0000 1.3206 1.2552 1.2141 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1620 -0.2514 6.0952 -3.4387 0.0149 -0.5060 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1786 0.4132 0.2131 6.2366 0.3250 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.110489 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124195 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9774 0.0093 0.3881 0.7449 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6291 -0.2166 0.0776 -0.2018 9.9194 -1.2922 0.0002 -2.0311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3734 0.1369 1.0554 0.2173 0.0580 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.196639 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878350 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1374 -4.7839 6.0412 -2.6363 0.0086 -0.2626 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1902 0.3354 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119835 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305926859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3288507035 = 26.1824168417 sum_i Sigma_oo(i)*n(i)/2= 81.9728739287 *n/2= 81.9361837957 :EORB -0.677265532086 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396882221 Ry :2S 001: 2S -59.323345022 Ry :2PP001: 2P* -51.025362383 Ry :2P 001: 2P -50.107955583 Ry :3S 001: 3S -5.989062863 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.377 0.000 0.000 -84.377 :1S 002: 1S -804.518930435 Ry :2S 002: 2S -99.917743100 Ry :2PP002: 2P* -88.776052302 Ry :2P 002: 2P -86.433520037 Ry :3S 002: 3S -11.515634624 Ry :3PP002: 3P* -7.843166531 Ry :3P 002: 3P -7.528918512 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.677 0.000 0.000 44.677 :1S 003: 1S -91.802687190 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057727 0.000000 14883.185872 14889.243599 :RTO002: 2 27.391790 0.000000 31233.450401 31260.842191 :RTO003: 3 71.057313 0.000000 1081.934019 1152.991332 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242977 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229933 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229511 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000934 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000330 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000247 :DIS : CHARGE DISTANCE ( 0.0000934 for atom 1 spin 1) 0.0000503 :BIG check (qbig,qrms,qtot) 0.311D-04 0.417D-04 0.503D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42127 DISTAN 0.0000192 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0000278 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 0.3893 Expected 0.3795 Next 0.4599 All 0.4131 :INFO : Bounds 0.400D+00 0.200D+00 0.217D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.530 RED 0.389 PRED 0.380 NEXT 0.460 :INFO : DMIXM and Projections 0.200D+00 0.460D+00 :DIRP : |BROYD|= 0.222D-03 |PRATT|= 0.740D-04 ANGLE= 20.3 DEGREES :DIRB : |BROYD|= 0.706D-03 |PRATT|= 0.284D-03 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279244 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347327 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229608 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783443 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425520 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.508 0.000 0.000 16.508 partial forces :FOR003: 3.ATOM 88.884 0.000 0.000 -88.884 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.508 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.884 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.508000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.884000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE376:376. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13218 *10**21 V / m**2 V20 TOT/SRF= 0.11447 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06609 0.00000 0.00000 -0.06609 0.00000 0.00000 0.00000 -0.06609 0.00000 0.00000 -0.06609 0.00000 0.00000 0.00000 0.13218 0.00000 0.00000 0.13218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19566 *10**21 V / m**2 V20 TOT/SRF= -1.90149 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09783 0.00000 0.00000 1.09783 0.00000 0.00000 0.00000 1.09783 0.00000 0.00000 1.09783 0.00000 0.00000 0.00000 -2.19566 0.00000 0.00000 -2.19566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12434 *10**21 V / m**2 V20 TOT/SRF= -0.97371 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56217 0.00000 0.00000 0.56217 0.00000 0.00000 0.00000 0.56217 0.00000 0.00000 0.56217 0.00000 0.00000 0.00000 -1.12434 0.00000 0.00000 -1.12434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.524 0.000 0.000 100.524 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.543 0.000 0.000 -133.543 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126391E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126391E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220923E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220923E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882981E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882981E-02 :DEN : DENSITY INTEGRALS = -6085.443626 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45906 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52151 -0.54929 v5,v5c,v5x -1.21386 -0.45906 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00105 0.69811 -0.69706 v5,v5c,v5x 0.00105 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992031 -5.0991684 -3.4999078 -3.4999078 -3.4938104 :EIG00006: -3.4938104 -3.4916942 -3.4903578 -2.6569682 -2.6569682 :EIG00011: -2.6567491 -2.6567491 -2.6544489 -2.6541556 -1.2935712 :EIG00016: -1.2933869 -1.2928954 -1.2926235 -1.2923656 -1.2923656 :EIG00021: -1.2920207 -1.2920207 -1.2914456 -1.2913892 -0.3411753 :EIG00026: -0.1913460 0.0510885 0.1605173 0.2198790 0.2198790 :EIG00031: 0.2365798 0.3190495 0.3270043 0.3270043 0.3351773 :EIG00036: 0.3936947 0.4073754 0.4073754 0.4358012 0.5386559 :EIG00041: 0.6562367 0.6798451 0.6798451 0.7233335 0.7356654 :EIG00046: 0.8018246 0.8206117 0.8206117 0.9998093 1.0035947 :EIG00051: 1.0964799 1.1740925 1.1740925 1.2265167 1.2308873 :EIG00056: 1.3162451 1.3192094 1.3192094 1.5213171 1.5213171 :EIG00061: 1.5232582 1.5232582 1.5712965 1.6142987 1.6515045 :EIG00066: 1.6515045 1.6727735 1.7212277 1.7273752 1.8539411 :EIG00071: 1.9641320 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181937 0.244178 2.00000000 :BAN00031: 31 0.222427 0.269071 2.00000000 :BAN00032: 32 0.235933 0.334476 2.00000000 :BAN00033: 33 0.265629 0.334476 2.00000000 :BAN00034: 34 0.273704 0.348543 2.00000000 :BAN00035: 35 0.288135 0.376702 2.00000000 :BAN00036: 36 0.299067 0.393699 1.93042407 :BAN00037: 37 0.338976 0.423039 1.89625180 :BAN00038: 38 0.339357 0.429776 1.87011897 :BAN00039: 39 0.369795 0.524422 0.19730849 :BAN00040: 40 0.370359 0.554689 0.10589668 :BAN00041: 41 0.440140 0.662202 0.00000000 :BAN00042: 42 0.440178 0.679873 0.00000000 :BAN00043: 43 0.601627 0.820728 0.00000000 :BAN00044: 44 0.605829 0.839673 0.00000000 :BAN00045: 45 0.631646 0.911811 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2516 0.0254 2.1568 4.3516 0.0000 1.3206 1.2552 1.2141 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1620 -0.2514 6.0952 -3.4387 0.0149 -0.5060 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1786 0.4132 0.2131 6.2367 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.109457 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124170 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3881 0.7449 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6291 -0.2165 0.0776 -0.2018 9.9194 -1.2921 0.0002 -2.0311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3734 0.1369 1.0554 0.2173 0.0580 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.196862 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878341 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1374 -4.7839 6.0412 -2.6363 0.0086 -0.2626 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1902 0.3354 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119803 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305795596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3288507035 = 26.1824168417 sum_i Sigma_oo(i)*n(i)/2= 81.9728739287 *n/2= 81.9361837957 :EORB -0.677265532086 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396913473 Ry :2S 001: 2S -59.323366921 Ry :2PP001: 2P* -51.025385552 Ry :2P 001: 2P -50.107978640 Ry :3S 001: 3S -5.989069952 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.153 0.000 0.000 -84.153 :1S 002: 1S -804.518929630 Ry :2S 002: 2S -99.917738224 Ry :2PP002: 2P* -88.776048027 Ry :2P 002: 2P -86.433515687 Ry :3S 002: 3S -11.515625939 Ry :3PP002: 3P* -7.843157906 Ry :3P 002: 3P -7.528909860 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.662 0.000 0.000 44.662 :1S 003: 1S -91.802667844 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057724 0.000000 14883.186450 14889.244174 :RTO002: 2 27.391652 0.000000 31233.450431 31260.842084 :RTO003: 3 71.057079 0.000000 1081.933980 1152.991060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229683 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783411 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279244 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347327 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229608 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783443 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000324 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000165 :DIS : CHARGE DISTANCE ( 0.0000324 for atom 1 spin 1) 0.0000212 :BIG check (qbig,qrms,qtot) 0.108D-04 0.160D-04 0.212D-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 5.42135 DISTAN 0.0000093 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0000102 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 0.4294 Expected 0.4599 Next 0.5960 All 0.3743 :INFO : Bounds 0.400D+00 0.200D+00 0.168D+00 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 4.344 RED 0.429 PRED 0.460 NEXT 0.596 :INFO : DMIXM and Projections 0.168D+00 0.596D+00 :DIRP : |BROYD|= 0.734D-04 |PRATT|= 0.289D-04 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.289D-03 |PRATT|= 0.890D-04 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347264 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229642 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783420 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425534 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.371 0.000 0.000 16.371 partial forces :FOR003: 3.ATOM 88.881 0.000 0.000 -88.881 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.371 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.881 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.371000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.881000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE377:377. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13363 *10**21 V / m**2 V20 TOT/SRF= 0.11572 0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06681 0.00000 0.00000 -0.06681 0.00000 0.00000 0.00000 -0.06681 0.00000 0.00000 -0.06681 0.00000 0.00000 0.00000 0.13363 0.00000 0.00000 0.13363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19707 *10**21 V / m**2 V20 TOT/SRF= -1.90272 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09854 0.00000 0.00000 1.09854 0.00000 0.00000 0.00000 1.09854 0.00000 0.00000 1.09854 0.00000 0.00000 0.00000 -2.19707 0.00000 0.00000 -2.19707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12444 *10**21 V / m**2 V20 TOT/SRF= -0.97380 -0.02400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56222 0.00000 0.00000 0.56222 0.00000 0.00000 0.00000 0.56222 0.00000 0.00000 0.56222 0.00000 0.00000 0.00000 -1.12444 0.00000 0.00000 -1.12444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.412 0.000 0.000 100.412 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.517 0.000 0.000 -133.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126502E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126502E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220735E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220735E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882978E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882978E-02 :DEN : DENSITY INTEGRALS = -6085.443898 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02777 0.52152 -0.54929 v5,v5c,v5x -1.21387 -0.45907 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00105 0.69811 -0.69706 v5,v5c,v5x 0.00105 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992015 -5.0991668 -3.4999136 -3.4999136 -3.4938162 :EIG00006: -3.4938162 -3.4916995 -3.4903632 -2.6569664 -2.6569664 :EIG00011: -2.6567473 -2.6567473 -2.6544472 -2.6541539 -1.2935655 :EIG00016: -1.2933812 -1.2928897 -1.2926178 -1.2923597 -1.2923597 :EIG00021: -1.2920149 -1.2920149 -1.2914398 -1.2913834 -0.3411751 :EIG00026: -0.1913449 0.0510882 0.1605133 0.2198756 0.2198756 :EIG00031: 0.2365745 0.3190467 0.3270014 0.3270014 0.3351740 :EIG00036: 0.3936889 0.4073734 0.4073734 0.4357956 0.5386579 :EIG00041: 0.6562375 0.6798450 0.6798450 0.7233337 0.7356636 :EIG00046: 0.8018260 0.8206123 0.8206123 0.9998094 1.0035947 :EIG00051: 1.0964797 1.1740923 1.1740923 1.2265186 1.2308890 :EIG00056: 1.3162463 1.3192103 1.3192103 1.5213172 1.5213172 :EIG00061: 1.5232593 1.5232593 1.5712977 1.6142977 1.6515046 :EIG00066: 1.6515046 1.6727742 1.7212265 1.7273752 1.8539417 :EIG00071: 1.9641325 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181935 0.244175 2.00000000 :BAN00031: 31 0.222425 0.269067 2.00000000 :BAN00032: 32 0.235930 0.334472 2.00000000 :BAN00033: 33 0.265626 0.334472 2.00000000 :BAN00034: 34 0.273701 0.348538 2.00000000 :BAN00035: 35 0.288131 0.376700 2.00000000 :BAN00036: 36 0.299066 0.393693 1.93042413 :BAN00037: 37 0.338971 0.423037 1.89625819 :BAN00038: 38 0.339352 0.429775 1.87012833 :BAN00039: 39 0.369790 0.524421 0.19729909 :BAN00040: 40 0.370354 0.554689 0.10589026 :BAN00041: 41 0.440136 0.662203 0.00000000 :BAN00042: 42 0.440175 0.679873 0.00000000 :BAN00043: 43 0.601627 0.820730 0.00000000 :BAN00044: 44 0.605829 0.839673 0.00000000 :BAN00045: 45 0.631646 0.911811 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2516 0.0254 2.1568 4.3516 0.0000 1.3206 1.2553 1.2141 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1620 -0.2514 6.0952 -3.4387 0.0149 -0.5060 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1786 0.4132 0.2131 6.2367 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.109506 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124155 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3881 0.7449 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6291 -0.2165 0.0776 -0.2018 9.9194 -1.2921 0.0002 -2.0311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3734 0.1369 1.0554 0.2173 0.0580 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.196892 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878331 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2305 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1374 -4.7839 6.0412 -2.6363 0.0086 -0.2626 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1902 0.3354 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119787 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305788232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3288507035 = 26.1824168417 sum_i Sigma_oo(i)*n(i)/2= 81.9728739287 *n/2= 81.9361837957 :EORB -0.677265532086 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396911275 Ry :2S 001: 2S -59.323369135 Ry :2PP001: 2P* -51.025387176 Ry :2P 001: 2P -50.107980318 Ry :3S 001: 3S -5.989075663 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.078 0.000 0.000 -84.078 :1S 002: 1S -804.518920393 Ry :2S 002: 2S -99.917729065 Ry :2PP002: 2P* -88.776038788 Ry :2P 002: 2P -86.433506458 Ry :3S 002: 3S -11.515619701 Ry :3PP002: 3P* -7.843151746 Ry :3P 002: 3P -7.528903775 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.651 0.000 0.000 44.651 :1S 003: 1S -91.802664526 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057741 0.000000 14883.186418 14889.244159 :RTO002: 2 27.391572 0.000000 31233.450169 31260.841741 :RTO003: 3 71.056996 0.000000 1081.933978 1152.990974 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5241899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347557 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229526 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347264 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229642 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783420 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000274 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000142 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000184 :DIS : CHARGE DISTANCE ( 0.0000274 for atom 1 spin 1) 0.0000200 :BIG check (qbig,qrms,qtot) 0.913D-05 0.147D-04 0.200D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42137 DISTAN 0.0000068 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0000077 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 0.7468 Expected 0.5960 Next 0.5115 All 0.7557 :INFO : Bounds 0.222D+00 0.200D+00 0.196D+00 0.196D+00 :DIRM : MEMORY 8/8 RESCALE 4.189 RED 0.747 PRED 0.596 NEXT 0.511 :INFO : DMIXM and Projections 0.196D+00 0.511D+00 :DIRP : |BROYD|= 0.785D-04 |PRATT|= 0.239D-04 ANGLE= 51.2 DEGREES :DIRB : |BROYD|= 0.246D-03 |PRATT|= 0.781D-04 ANGLE= 48.7 DEGREES MSEC1 MIXING SCHEME WITH 0.196 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279439 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347205 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229638 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783437 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425546 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.334 0.000 0.000 16.334 partial forces :FOR003: 3.ATOM 88.866 0.000 0.000 -88.866 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.334 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.866 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.334000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.866000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE378:378. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13442 *10**21 V / m**2 V20 TOT/SRF= 0.11641 0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06721 0.00000 0.00000 -0.06721 0.00000 0.00000 0.00000 -0.06721 0.00000 0.00000 -0.06721 0.00000 0.00000 0.00000 0.13442 0.00000 0.00000 0.13442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19744 *10**21 V / m**2 V20 TOT/SRF= -1.90304 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09872 0.00000 0.00000 1.09872 0.00000 0.00000 0.00000 1.09872 0.00000 0.00000 1.09872 0.00000 0.00000 0.00000 -2.19744 0.00000 0.00000 -2.19744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12449 *10**21 V / m**2 V20 TOT/SRF= -0.97384 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56225 0.00000 0.00000 0.56225 0.00000 0.00000 0.00000 0.56225 0.00000 0.00000 0.56225 0.00000 0.00000 0.00000 -1.12449 0.00000 0.00000 -1.12449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.535 0.000 0.000 100.535 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.522 0.000 0.000 -133.522 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126434E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220613E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220613E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882985E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882985E-02 :DEN : DENSITY INTEGRALS = -6085.444373 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02777 0.52152 -0.54929 v5,v5c,v5x -1.21386 -0.45907 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00105 0.69811 -0.69706 v5,v5c,v5x 0.00105 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992049 -5.0991702 -3.4999107 -3.4999107 -3.4938132 :EIG00006: -3.4938132 -3.4916976 -3.4903612 -2.6569702 -2.6569702 :EIG00011: -2.6567511 -2.6567511 -2.6544508 -2.6541575 -1.2935642 :EIG00016: -1.2933798 -1.2928883 -1.2926164 -1.2923581 -1.2923581 :EIG00021: -1.2920132 -1.2920132 -1.2914380 -1.2913816 -0.3411748 :EIG00026: -0.1913450 0.0510885 0.1605155 0.2198766 0.2198766 :EIG00031: 0.2365769 0.3190474 0.3270024 0.3270024 0.3351748 :EIG00036: 0.3936917 0.4073741 0.4073741 0.4357983 0.5386572 :EIG00041: 0.6562379 0.6798450 0.6798450 0.7233334 0.7356655 :EIG00046: 0.8018251 0.8206121 0.8206121 0.9998098 1.0035953 :EIG00051: 1.0964792 1.1740925 1.1740925 1.2265179 1.2308889 :EIG00056: 1.3162459 1.3192100 1.3192100 1.5213174 1.5213174 :EIG00061: 1.5232589 1.5232589 1.5712979 1.6142991 1.6515048 :EIG00066: 1.6515048 1.6727735 1.7212274 1.7273760 1.8539420 :EIG00071: 1.9641319 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181936 0.244176 2.00000000 :BAN00031: 31 0.222426 0.269069 2.00000000 :BAN00032: 32 0.235931 0.334473 2.00000000 :BAN00033: 33 0.265627 0.334473 2.00000000 :BAN00034: 34 0.273702 0.348540 2.00000000 :BAN00035: 35 0.288132 0.376701 2.00000000 :BAN00036: 36 0.299067 0.393696 1.93042381 :BAN00037: 37 0.338973 0.423038 1.89625439 :BAN00038: 38 0.339354 0.429775 1.87012248 :BAN00039: 39 0.369792 0.524421 0.19730634 :BAN00040: 40 0.370355 0.554689 0.10589298 :BAN00041: 41 0.440138 0.662203 0.00000000 :BAN00042: 42 0.440176 0.679873 0.00000000 :BAN00043: 43 0.601627 0.820729 0.00000000 :BAN00044: 44 0.605829 0.839673 0.00000000 :BAN00045: 45 0.631646 0.911811 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235369 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2516 0.0254 2.1568 4.3516 0.0000 1.3206 1.2552 1.2141 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1620 -0.2514 6.0952 -3.4387 0.0149 -0.5060 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1786 0.4132 0.2131 6.2367 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.109184 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124159 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3881 0.7449 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6291 -0.2165 0.0776 -0.2018 9.9194 -1.2921 0.0002 -2.0311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3734 0.1369 1.0554 0.2173 0.0580 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.196812 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878335 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2305 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1374 -4.7839 6.0412 -2.6363 0.0086 -0.2626 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1902 0.3354 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119797 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305754603 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3288507035 = 26.1824168417 sum_i Sigma_oo(i)*n(i)/2= 81.9728739287 *n/2= 81.9361837957 :EORB -0.677265532086 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396887510 Ry :2S 001: 2S -59.323354798 Ry :2PP001: 2P* -51.025371561 Ry :2P 001: 2P -50.107964819 Ry :3S 001: 3S -5.989072860 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.141 0.000 0.000 -84.141 :1S 002: 1S -804.518914205 Ry :2S 002: 2S -99.917724096 Ry :2PP002: 2P* -88.776033590 Ry :2P 002: 2P -86.433501289 Ry :3S 002: 3S -11.515617879 Ry :3PP002: 3P* -7.843149959 Ry :3P 002: 3P -7.528902041 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.650 0.000 0.000 44.650 :1S 003: 1S -91.802674472 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057745 0.000000 14883.186127 14889.243872 :RTO002: 2 27.391576 0.000000 31233.449896 31260.841472 :RTO003: 3 71.057158 0.000000 1081.933998 1152.991155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229565 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279439 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347205 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229638 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783437 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000086 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000105 :DIS : CHARGE DISTANCE ( 0.0000169 for atom 1 spin 1) 0.0000120 :BIG check (qbig,qrms,qtot) 0.564D-05 0.885D-05 0.120D-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 5.42135 DISTAN 0.0000049 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0000038 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 0.6185 Expected 0.5115 Next 0.3918 All 0.5175 :INFO : Bounds 0.378D+00 0.200D+00 0.255D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.966 RED 0.619 PRED 0.511 NEXT 0.392 :INFO : DMIXM and Projections 0.200D+00 0.392D+00 :DIRP : |BROYD|= 0.620D-04 |PRATT|= 0.167D-04 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.411D-04 ANGLE= 34.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279438 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229625 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783395 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425542 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.394 0.000 0.000 16.394 partial forces :FOR003: 3.ATOM 88.872 0.000 0.000 -88.872 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.394 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.872 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.394000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.872000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE379:379. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13476 *10**21 V / m**2 V20 TOT/SRF= 0.11671 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06738 0.00000 0.00000 -0.06738 0.00000 0.00000 0.00000 -0.06738 0.00000 0.00000 -0.06738 0.00000 0.00000 0.00000 0.13476 0.00000 0.00000 0.13476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19820 *10**21 V / m**2 V20 TOT/SRF= -1.90369 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09910 0.00000 0.00000 1.09910 0.00000 0.00000 0.00000 1.09910 0.00000 0.00000 1.09910 0.00000 0.00000 0.00000 -2.19820 0.00000 0.00000 -2.19820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12447 *10**21 V / m**2 V20 TOT/SRF= -0.97382 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 -1.12447 0.00000 0.00000 -1.12447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.502 0.000 0.000 100.502 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.537 0.000 0.000 -133.537 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220589E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220589E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882979E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882979E-02 :DEN : DENSITY INTEGRALS = -6085.444374 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52151 -0.54929 v5,v5c,v5x -1.21386 -0.45907 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69811 -0.69706 v5,v5c,v5x 0.00106 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992041 -5.0991694 -3.4999086 -3.4999086 -3.4938112 :EIG00006: -3.4938112 -3.4916965 -3.4903601 -2.6569690 -2.6569690 :EIG00011: -2.6567499 -2.6567499 -2.6544496 -2.6541563 -1.2935636 :EIG00016: -1.2933793 -1.2928877 -1.2926158 -1.2923573 -1.2923573 :EIG00021: -1.2920124 -1.2920124 -1.2914372 -1.2913808 -0.3411738 :EIG00026: -0.1913442 0.0510892 0.1605178 0.2198786 0.2198786 :EIG00031: 0.2365798 0.3190488 0.3270041 0.3270041 0.3351765 :EIG00036: 0.3936942 0.4073755 0.4073755 0.4358009 0.5386572 :EIG00041: 0.6562383 0.6798456 0.6798456 0.7233335 0.7356662 :EIG00046: 0.8018257 0.8206125 0.8206125 0.9998101 1.0035953 :EIG00051: 1.0964800 1.1740935 1.1740935 1.2265176 1.2308887 :EIG00056: 1.3162464 1.3192105 1.3192105 1.5213180 1.5213180 :EIG00061: 1.5232590 1.5232590 1.5712980 1.6143002 1.6515050 :EIG00066: 1.6515050 1.6727738 1.7212284 1.7273767 1.8539418 :EIG00071: 1.9641325 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181938 0.244178 2.00000000 :BAN00031: 31 0.222427 0.269071 2.00000000 :BAN00032: 32 0.235933 0.334475 2.00000000 :BAN00033: 33 0.265629 0.334475 2.00000000 :BAN00034: 34 0.273704 0.348542 2.00000000 :BAN00035: 35 0.288135 0.376702 2.00000000 :BAN00036: 36 0.299067 0.393698 1.93042354 :BAN00037: 37 0.338975 0.423039 1.89625160 :BAN00038: 38 0.339357 0.429777 1.87011817 :BAN00039: 39 0.369794 0.524422 0.19731158 :BAN00040: 40 0.370357 0.554690 0.10589510 :BAN00041: 41 0.440139 0.662204 0.00000000 :BAN00042: 42 0.440177 0.679873 0.00000000 :BAN00043: 43 0.601627 0.820729 0.00000000 :BAN00044: 44 0.605829 0.839673 0.00000000 :BAN00045: 45 0.631647 0.911812 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2516 0.0254 2.1568 4.3516 0.0000 1.3206 1.2552 1.2141 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1620 -0.2514 6.0952 -3.4387 0.0149 -0.5060 0.0044 -0.6607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1786 0.4132 0.2131 6.2367 0.3250 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.108916 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124162 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1330 9.9773 0.0093 0.3881 0.7449 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6291 -0.2165 0.0776 -0.2018 9.9194 -1.2921 0.0002 -2.0311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3734 0.1369 1.0554 0.2173 0.0580 0.3051 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.196801 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878339 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1461 4.2305 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1374 -4.7839 6.0412 -2.6363 0.0086 -0.2626 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2395 0.1902 0.3354 0.2220 0.0987 0.2562 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.119798 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305658557 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3288507035 = 26.1824168417 sum_i Sigma_oo(i)*n(i)/2= 81.9728739287 *n/2= 81.9361837957 :EORB -0.677265532086 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396898358 Ry :2S 001: 2S -59.323360705 Ry :2PP001: 2P* -51.025378159 Ry :2P 001: 2P -50.107971354 Ry :3S 001: 3S -5.989071358 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.121 0.000 0.000 -84.121 :1S 002: 1S -804.518914216 Ry :2S 002: 2S -99.917723452 Ry :2PP002: 2P* -88.776033025 Ry :2P 002: 2P -86.433500714 Ry :3S 002: 3S -11.515617165 Ry :3PP002: 3P* -7.843149259 Ry :3P 002: 3P -7.528901345 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.651 0.000 0.000 44.651 :1S 003: 1S -91.802667680 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057720 0.000000 14883.186388 14889.244108 :RTO002: 2 27.391594 0.000000 31233.449935 31260.841529 :RTO003: 3 71.057111 0.000000 1081.933984 1152.991095 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242238 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347236 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229597 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279438 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229625 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783395 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000026 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000055 :DIS : CHARGE DISTANCE ( 0.0000066 for atom 1 spin 1) 0.0000049 :BIG check (qbig,qrms,qtot) 0.221D-05 0.367D-05 0.490D-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 5.42137 DISTAN 0.0000022 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0000020 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 0.4853 Expected 0.3918 Next 0.3503 All 0.5070 :INFO : Bounds 0.395D+00 0.200D+00 0.285D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.849 RED 0.485 PRED 0.392 NEXT 0.350 :INFO : DMIXM and Projections 0.200D+00 0.350D+00 :DIRP : |BROYD|= 0.279D-04 |PRATT|= 0.731D-05 ANGLE= 18.3 DEGREES :DIRB : |BROYD|= 0.802D-04 |PRATT|= 0.208D-04 ANGLE= 19.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229610 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.425539 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.381 0.000 0.000 16.381 partial forces :FOR003: 3.ATOM 88.886 0.000 0.000 -88.886 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.381 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.886 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.381000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.886000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE380:380. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13496 *10**21 V / m**2 V20 TOT/SRF= 0.11688 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06748 0.00000 0.00000 -0.06748 0.00000 0.00000 0.00000 -0.06748 0.00000 0.00000 -0.06748 0.00000 0.00000 0.00000 0.13496 0.00000 0.00000 0.13496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19866 *10**21 V / m**2 V20 TOT/SRF= -1.90409 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09933 0.00000 0.00000 1.09933 0.00000 0.00000 0.00000 1.09933 0.00000 0.00000 1.09933 0.00000 0.00000 0.00000 -2.19866 0.00000 0.00000 -2.19866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12449 *10**21 V / m**2 V20 TOT/SRF= -0.97383 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 -1.12449 0.00000 0.00000 -1.12449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.513 0.000 0.000 100.513 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.533 0.000 0.000 -133.533 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126476E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220514E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220514E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882973E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882973E-02 :DEN : DENSITY INTEGRALS = -6085.444361 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52151 -0.54929 v5,v5c,v5x -1.21386 -0.45907 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69811 -0.69706 v5,v5c,v5x 0.00106 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992045 -5.0991698 -3.4999090 -3.4999090 -3.4938116 :EIG00006: -3.4938116 -3.4916968 -3.4903605 -2.6569695 -2.6569695 :EIG00011: -2.6567505 -2.6567505 -2.6544501 -2.6541568 -1.2935647 :EIG00016: -1.2933803 -1.2928888 -1.2926169 -1.2923582 -1.2923582 :EIG00021: -1.2920133 -1.2920133 -1.2914380 -1.2913816 -0.3411739 :EIG00026: -0.1913445 0.0510894 0.1605178 0.2198782 0.2198782 :EIG00031: 0.2365794 0.3190485 0.3270037 0.3270037 0.3351761 :EIG00036: 0.3936938 0.4073753 0.4073753 0.4358005 0.5386573 :EIG00041: 0.6562383 0.6798453 0.6798453 0.7233335 0.7356662 :EIG00046: 0.8018254 0.8206127 0.8206127 0.9998102 1.0035957 :EIG00051: 1.0964800 1.1740936 1.1740936 1.2265177 1.2308888 :EIG00056: 1.3162464 1.3192104 1.3192104 1.5213181 1.5213181 :EIG00061: 1.5232593 1.5232593 1.5712981 1.6143003 1.6515051 :EIG00066: 1.6515051 1.6727737 1.7212284 1.7273768 1.8539422 :EIG00071: 1.9641324 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181938 0.244178 2.00000000 :BAN00031: 31 0.222427 0.269070 2.00000000 :BAN00032: 32 0.235933 0.334475 2.00000000 :BAN00033: 33 0.265629 0.334475 2.00000000 :BAN00034: 34 0.273704 0.348541 2.00000000 :BAN00035: 35 0.288134 0.376702 2.00000000 :BAN00036: 36 0.299067 0.393698 1.93042352 :BAN00037: 37 0.338975 0.423039 1.89625190 :BAN00038: 38 0.339356 0.429777 1.87011860 :BAN00039: 39 0.369793 0.524422 0.19731142 :BAN00040: 40 0.370357 0.554690 0.10589457 :BAN00041: 41 0.440139 0.662204 0.00000000 :BAN00042: 42 0.440177 0.679873 0.00000000 :BAN00043: 43 0.601627 0.820729 0.00000000 :BAN00044: 44 0.605829 0.839673 0.00000000 :BAN00045: 45 0.631647 0.911812 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48176 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5079 6.2554 0.0254 2.1567 4.3512 0.0000 1.3159 1.2619 1.2150 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1653 -0.2505 6.0966 -3.4379 0.0148 -0.5080 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2784 0.1803 0.4113 0.2136 6.2406 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.455574 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1328 9.9772 0.0093 0.3878 0.7449 0.0000 1.9973 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6224 -0.2168 0.0795 -0.2016 9.9194 -1.2921 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3800 0.1364 1.0533 0.2175 0.0578 0.3055 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.161975 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877713 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1459 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7819 6.0405 -2.6365 0.0086 -0.2628 0.0015 -0.4367 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2383 0.1906 0.3359 0.2216 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115857 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303769146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2945794005 = 26.1782309677 sum_i Sigma_oo(i)*n(i)/2= 81.9469010038 *n/2= 81.8957557696 :EORB -0.676360510404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396892900 Ry :2S 001: 2S -59.323358006 Ry :2PP001: 2P* -51.025375090 Ry :2P 001: 2P -50.107968319 Ry :3S 001: 3S -5.989071706 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.124 0.000 0.000 -84.124 :1S 002: 1S -804.518915241 Ry :2S 002: 2S -99.917724426 Ry :2PP002: 2P* -88.776034001 Ry :2P 002: 2P -86.433501689 Ry :3S 002: 3S -11.515618149 Ry :3PP002: 3P* -7.843150236 Ry :3P 002: 3P -7.528902320 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.649 0.000 0.000 44.649 :1S 003: 1S -91.802669870 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056472 0.000000 14883.186342 14889.242814 :RTO002: 2 27.391613 0.000000 31233.449877 31260.841490 :RTO003: 3 71.055952 0.000000 1081.933990 1152.989943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5198067 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379529 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1225658 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229610 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003820 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005884 :DIS : CHARGE DISTANCE ( 0.0038487 for atom 1 spin 1) 0.0016064 :BIG check (qbig,qrms,qtot) 0.128D-02 0.160D-02 0.161D-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 5.42136 DISTAN 0.0002641 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0009030 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 334.6452 Expected 0.3503 Next 0.0050 All 430.3607 :INFO : Bounds 0.100D+00 0.200D+00 0.198D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.886 RED 334.645 PRED 0.350 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.504D-02 :DIRP : |BROYD|= 0.755D-04 |PRATT|= 0.438D-03 ANGLE= 58.4 DEGREES :DIRB : |BROYD|= 0.181D-03 |PRATT|= 0.447D-02 ANGLE= 79.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229619 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783432 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.422708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.389 0.000 0.000 16.389 partial forces :FOR003: 3.ATOM 88.884 0.000 0.000 -88.884 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.389 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.884 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.389000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.884000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE381:381. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13371 *10**21 V / m**2 V20 TOT/SRF= 0.11579 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06685 0.00000 0.00000 -0.06685 0.00000 0.00000 0.00000 -0.06685 0.00000 0.00000 -0.06685 0.00000 0.00000 0.00000 0.13371 0.00000 0.00000 0.13371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19699 *10**21 V / m**2 V20 TOT/SRF= -1.90265 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09850 0.00000 0.00000 1.09850 0.00000 0.00000 0.00000 1.09850 0.00000 0.00000 1.09850 0.00000 0.00000 0.00000 -2.19699 0.00000 0.00000 -2.19699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12444 *10**21 V / m**2 V20 TOT/SRF= -0.97379 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56222 0.00000 0.00000 0.56222 0.00000 0.00000 0.00000 0.56222 0.00000 0.00000 0.56222 0.00000 0.00000 0.00000 -1.12444 0.00000 0.00000 -1.12444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.548 0.000 0.000 100.548 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.537 0.000 0.000 -133.537 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126434E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220707E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220707E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882987E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882987E-02 :DEN : DENSITY INTEGRALS = -6085.444124 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52151 -0.54929 v5,v5c,v5x -1.21386 -0.45907 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00105 0.69811 -0.69706 v5,v5c,v5x 0.00105 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992045 -5.0991698 -3.4999090 -3.4999090 -3.4938116 :EIG00006: -3.4938116 -3.4916959 -3.4903595 -2.6569696 -2.6569696 :EIG00011: -2.6567505 -2.6567505 -2.6544502 -2.6541569 -1.2935665 :EIG00016: -1.2933822 -1.2928906 -1.2926188 -1.2923605 -1.2923605 :EIG00021: -1.2920156 -1.2920156 -1.2914404 -1.2913840 -0.3411746 :EIG00026: -0.1913453 0.0510888 0.1605172 0.2198782 0.2198782 :EIG00031: 0.2365791 0.3190485 0.3270036 0.3270036 0.3351762 :EIG00036: 0.3936936 0.4073750 0.4073750 0.4358002 0.5386564 :EIG00041: 0.6562376 0.6798449 0.6798449 0.7233332 0.7356658 :EIG00046: 0.8018247 0.8206120 0.8206120 0.9998097 1.0035951 :EIG00051: 1.0964796 1.1740929 1.1740929 1.2265170 1.2308881 :EIG00056: 1.3162456 1.3192098 1.3192098 1.5213174 1.5213174 :EIG00061: 1.5232585 1.5232585 1.5712973 1.6142996 1.6515046 :EIG00066: 1.6515046 1.6727733 1.7212279 1.7273761 1.8539416 :EIG00071: 1.9641319 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181938 0.244177 2.00000000 :BAN00031: 31 0.222427 0.269070 2.00000000 :BAN00032: 32 0.235933 0.334475 2.00000000 :BAN00033: 33 0.265629 0.334475 2.00000000 :BAN00034: 34 0.273704 0.348542 2.00000000 :BAN00035: 35 0.288134 0.376702 2.00000000 :BAN00036: 36 0.299067 0.393698 1.93042373 :BAN00037: 37 0.338975 0.423039 1.89625224 :BAN00038: 38 0.339356 0.429776 1.87011940 :BAN00039: 39 0.369794 0.524422 0.19730951 :BAN00040: 40 0.370357 0.554689 0.10589512 :BAN00041: 41 0.440139 0.662203 0.00000000 :BAN00042: 42 0.440177 0.679872 0.00000000 :BAN00043: 43 0.601627 0.820729 0.00000000 :BAN00044: 44 0.605829 0.839673 0.00000000 :BAN00045: 45 0.631646 0.911811 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48176 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238577 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5079 6.2554 0.0254 2.1567 4.3512 0.0000 1.3159 1.2619 1.2150 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1653 -0.2505 6.0966 -3.4379 0.0148 -0.5080 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2784 0.1803 0.4113 0.2136 6.2406 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.455903 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123770 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1328 9.9772 0.0093 0.3878 0.7449 0.0000 1.9973 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6224 -0.2168 0.0795 -0.2016 9.9194 -1.2921 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3800 0.1364 1.0533 0.2175 0.0578 0.3055 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.162005 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877714 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1459 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7819 6.0405 -2.6365 0.0086 -0.2628 0.0015 -0.4367 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2383 0.1906 0.3359 0.2216 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115862 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303817768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2945794005 = 26.1782309677 sum_i Sigma_oo(i)*n(i)/2= 81.9469010038 *n/2= 81.8957557696 :EORB -0.676360510404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396899182 Ry :2S 001: 2S -59.323360581 Ry :2PP001: 2P* -51.025378155 Ry :2P 001: 2P -50.107971338 Ry :3S 001: 3S -5.989071344 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.155 0.000 0.000 -84.155 :1S 002: 1S -804.518918714 Ry :2S 002: 2S -99.917728239 Ry :2PP002: 2P* -88.776037815 Ry :2P 002: 2P -86.433505503 Ry :3S 002: 3S -11.515620467 Ry :3PP002: 3P* -7.843152516 Ry :3P 002: 3P -7.528904566 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.656 0.000 0.000 44.656 :1S 003: 1S -91.802671186 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056477 0.000000 14883.186306 14889.242783 :RTO002: 2 27.391618 0.000000 31233.450064 31260.841682 :RTO003: 3 71.055957 0.000000 1081.933989 1152.989946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5198130 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379466 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1225679 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229619 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783432 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003823 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005919 :DIS : CHARGE DISTANCE ( 0.0038381 for atom 1 spin 1) 0.0016041 :BIG check (qbig,qrms,qtot) 0.128D-02 0.159D-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 5.42135 DISTAN 0.0002618 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0009012 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 0.9945 Expected 0.0050 Next 0.0018 All 0.9979 :INFO : Bounds 0.100D+00 0.200D+00 0.547D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.925 RED 0.995 PRED 0.005 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.183D-02 :DIRP : |BROYD|= 0.873D-04 |PRATT|= 0.439D-03 ANGLE= 119.1 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.447D-02 ANGLE= 98.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279550 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229595 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.422706 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.393 0.000 0.000 16.393 partial forces :FOR003: 3.ATOM 88.881 0.000 0.000 -88.881 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.393 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.881 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.393000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.881000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE382:382. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13499 *10**21 V / m**2 V20 TOT/SRF= 0.11690 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06749 0.00000 0.00000 -0.06749 0.00000 0.00000 0.00000 -0.06749 0.00000 0.00000 -0.06749 0.00000 0.00000 0.00000 0.13499 0.00000 0.00000 0.13499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19885 *10**21 V / m**2 V20 TOT/SRF= -1.90426 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09943 0.00000 0.00000 1.09943 0.00000 0.00000 0.00000 1.09943 0.00000 0.00000 1.09943 0.00000 0.00000 0.00000 -2.19885 0.00000 0.00000 -2.19885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12447 *10**21 V / m**2 V20 TOT/SRF= -0.97382 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 -1.12447 0.00000 0.00000 -1.12447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.527 0.000 0.000 100.527 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.534 0.000 0.000 -133.534 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126448E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126448E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220492E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882971E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882971E-02 :DEN : DENSITY INTEGRALS = -6085.444391 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52151 -0.54929 v5,v5c,v5x -1.21386 -0.45907 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69811 -0.69706 v5,v5c,v5x 0.00106 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992045 -5.0991697 -3.4999086 -3.4999086 -3.4938112 :EIG00006: -3.4938112 -3.4916967 -3.4903604 -2.6569695 -2.6569695 :EIG00011: -2.6567504 -2.6567504 -2.6544500 -2.6541567 -1.2935650 :EIG00016: -1.2933807 -1.2928891 -1.2926173 -1.2923584 -1.2923584 :EIG00021: -1.2920135 -1.2920135 -1.2914382 -1.2913818 -0.3411739 :EIG00026: -0.1913448 0.0510897 0.1605185 0.2198784 0.2198784 :EIG00031: 0.2365800 0.3190485 0.3270038 0.3270038 0.3351760 :EIG00036: 0.3936944 0.4073754 0.4073754 0.4358010 0.5386572 :EIG00041: 0.6562383 0.6798450 0.6798450 0.7233333 0.7356665 :EIG00046: 0.8018249 0.8206129 0.8206129 0.9998103 1.0035960 :EIG00051: 1.0964801 1.1740938 1.1740938 1.2265175 1.2308888 :EIG00056: 1.3162462 1.3192102 1.3192102 1.5213183 1.5213183 :EIG00061: 1.5232594 1.5232594 1.5712981 1.6143006 1.6515052 :EIG00066: 1.6515052 1.6727735 1.7212287 1.7273769 1.8539424 :EIG00071: 1.9641323 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181939 0.244178 2.00000000 :BAN00031: 31 0.222427 0.269071 2.00000000 :BAN00032: 32 0.235933 0.334475 2.00000000 :BAN00033: 33 0.265629 0.334475 2.00000000 :BAN00034: 34 0.273704 0.348542 2.00000000 :BAN00035: 35 0.288135 0.376702 2.00000000 :BAN00036: 36 0.299067 0.393699 1.93042344 :BAN00037: 37 0.338975 0.423039 1.89625096 :BAN00038: 38 0.339357 0.429777 1.87011709 :BAN00039: 39 0.369794 0.524422 0.19731353 :BAN00040: 40 0.370357 0.554690 0.10589498 :BAN00041: 41 0.440139 0.662204 0.00000000 :BAN00042: 42 0.440177 0.679873 0.00000000 :BAN00043: 43 0.601628 0.820729 0.00000000 :BAN00044: 44 0.605829 0.839674 0.00000000 :BAN00045: 45 0.631647 0.911812 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48176 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238579 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5079 6.2554 0.0254 2.1567 4.3512 0.0000 1.3159 1.2619 1.2150 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1653 -0.2505 6.0966 -3.4379 0.0148 -0.5080 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2784 0.1803 0.4113 0.2136 6.2406 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.455463 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123770 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1328 9.9772 0.0093 0.3878 0.7449 0.0000 1.9973 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6224 -0.2168 0.0795 -0.2016 9.9194 -1.2921 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3800 0.1364 1.0533 0.2175 0.0578 0.3055 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.161937 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877713 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1459 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7819 6.0405 -2.6365 0.0086 -0.2628 0.0015 -0.4367 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2383 0.1906 0.3359 0.2216 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115858 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303764636 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2945794005 = 26.1782309677 sum_i Sigma_oo(i)*n(i)/2= 81.9469010038 *n/2= 81.8957557696 :EORB -0.676360510404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396891750 Ry :2S 001: 2S -59.323357339 Ry :2PP001: 2P* -51.025374364 Ry :2P 001: 2P -50.107967598 Ry :3S 001: 3S -5.989071418 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.131 0.000 0.000 -84.131 :1S 002: 1S -804.518914377 Ry :2S 002: 2S -99.917723859 Ry :2PP002: 2P* -88.776033374 Ry :2P 002: 2P -86.433501070 Ry :3S 002: 3S -11.515618402 Ry :3PP002: 3P* -7.843150494 Ry :3P 002: 3P -7.528902590 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.649 0.000 0.000 44.649 :1S 003: 1S -91.802669777 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056468 0.000000 14883.186356 14889.242824 :RTO002: 2 27.391628 0.000000 31233.449839 31260.841466 :RTO003: 3 71.055951 0.000000 1081.933992 1152.989943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5198093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379494 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1225676 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777131 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279550 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229595 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038486 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003790 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005877 :DIS : CHARGE DISTANCE ( 0.0038486 for atom 1 spin 1) 0.0016051 :BIG check (qbig,qrms,qtot) 0.128D-02 0.160D-02 0.161D-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 5.42136 DISTAN 0.0002643 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0009024 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 1.0056 Expected 0.0018 Next 0.0019 All 1.0015 :INFO : Bounds 0.100D+00 0.200D+00 0.538D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.976 RED 1.006 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.186D-02 :DIRP : |BROYD|= 0.237D-04 |PRATT|= 0.448D-03 ANGLE= 63.0 DEGREES :DIRB : |BROYD|= 0.814D-04 |PRATT|= 0.447D-02 ANGLE= 105.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279487 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229616 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783401 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.422707 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.396 0.000 0.000 16.396 partial forces :FOR003: 3.ATOM 88.885 0.000 0.000 -88.885 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.396 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.885 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.396000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.885000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE383:383. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13516 *10**21 V / m**2 V20 TOT/SRF= 0.11705 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06758 0.00000 0.00000 -0.06758 0.00000 0.00000 0.00000 -0.06758 0.00000 0.00000 -0.06758 0.00000 0.00000 0.00000 0.13516 0.00000 0.00000 0.13516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19849 *10**21 V / m**2 V20 TOT/SRF= -1.90395 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09925 0.00000 0.00000 1.09925 0.00000 0.00000 0.00000 1.09925 0.00000 0.00000 1.09925 0.00000 0.00000 0.00000 -2.19849 0.00000 0.00000 -2.19849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12449 *10**21 V / m**2 V20 TOT/SRF= -0.97384 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 -1.12449 0.00000 0.00000 -1.12449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.544 0.000 0.000 100.544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.540 0.000 0.000 -133.540 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126505E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220524E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220524E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882984E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882984E-02 :DEN : DENSITY INTEGRALS = -6085.444394 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45906 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52151 -0.54929 v5,v5c,v5x -1.21386 -0.45906 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69811 -0.69706 v5,v5c,v5x 0.00106 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992048 -5.0991701 -3.4999091 -3.4999091 -3.4938117 :EIG00006: -3.4938117 -3.4916974 -3.4903610 -2.6569699 -2.6569699 :EIG00011: -2.6567508 -2.6567508 -2.6544503 -2.6541570 -1.2935637 :EIG00016: -1.2933794 -1.2928878 -1.2926159 -1.2923573 -1.2923573 :EIG00021: -1.2920124 -1.2920124 -1.2914371 -1.2913807 -0.3411737 :EIG00026: -0.1913444 0.0510894 0.1605184 0.2198783 0.2198783 :EIG00031: 0.2365799 0.3190481 0.3270037 0.3270037 0.3351758 :EIG00036: 0.3936940 0.4073753 0.4073753 0.4358006 0.5386569 :EIG00041: 0.6562385 0.6798450 0.6798450 0.7233330 0.7356664 :EIG00046: 0.8018251 0.8206125 0.8206125 0.9998100 1.0035955 :EIG00051: 1.0964798 1.1740937 1.1740937 1.2265171 1.2308886 :EIG00056: 1.3162462 1.3192103 1.3192103 1.5213181 1.5213181 :EIG00061: 1.5232589 1.5232589 1.5712979 1.6143008 1.6515049 :EIG00066: 1.6515049 1.6727733 1.7212285 1.7273770 1.8539419 :EIG00071: 1.9641321 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181939 0.244178 2.00000000 :BAN00031: 31 0.222427 0.269070 2.00000000 :BAN00032: 32 0.235933 0.334475 2.00000000 :BAN00033: 33 0.265629 0.334475 2.00000000 :BAN00034: 34 0.273704 0.348541 2.00000000 :BAN00035: 35 0.288134 0.376702 2.00000000 :BAN00036: 36 0.299067 0.393698 1.93042331 :BAN00037: 37 0.338975 0.423039 1.89625091 :BAN00038: 38 0.339356 0.429777 1.87011696 :BAN00039: 39 0.369793 0.524422 0.19731391 :BAN00040: 40 0.370357 0.554690 0.10589490 :BAN00041: 41 0.440139 0.662204 0.00000000 :BAN00042: 42 0.440177 0.679872 0.00000000 :BAN00043: 43 0.601627 0.820729 0.00000000 :BAN00044: 44 0.605829 0.839673 0.00000000 :BAN00045: 45 0.631646 0.911812 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48176 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238581 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5079 6.2554 0.0254 2.1567 4.3512 0.0000 1.3159 1.2619 1.2150 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1653 -0.2505 6.0966 -3.4379 0.0148 -0.5080 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2784 0.1803 0.4113 0.2136 6.2406 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.455421 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1328 9.9772 0.0093 0.3878 0.7449 0.0000 1.9973 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6224 -0.2168 0.0795 -0.2016 9.9194 -1.2921 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3800 0.1364 1.0533 0.2175 0.0578 0.3055 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.161956 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877714 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1459 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7819 6.0405 -2.6365 0.0086 -0.2628 0.0015 -0.4367 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2383 0.1906 0.3359 0.2216 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115859 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303755448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2945794005 = 26.1782309677 sum_i Sigma_oo(i)*n(i)/2= 81.9469010038 *n/2= 81.8957557696 :EORB -0.676360510404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396895057 Ry :2S 001: 2S -59.323359681 Ry :2PP001: 2P* -51.025376844 Ry :2P 001: 2P -50.107970065 Ry :3S 001: 3S -5.989072005 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.143 0.000 0.000 -84.143 :1S 002: 1S -804.518912960 Ry :2S 002: 2S -99.917722489 Ry :2PP002: 2P* -88.776032001 Ry :2P 002: 2P -86.433499697 Ry :3S 002: 3S -11.515617112 Ry :3PP002: 3P* -7.843149214 Ry :3P 002: 3P -7.528901315 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.651 0.000 0.000 44.651 :1S 003: 1S -91.802669805 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056465 0.000000 14883.186353 14889.242818 :RTO002: 2 27.391604 0.000000 31233.449833 31260.841437 :RTO003: 3 71.055965 0.000000 1081.933989 1152.989954 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5198084 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1225652 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229616 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783401 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038520 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003829 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005880 :DIS : CHARGE DISTANCE ( 0.0038520 for atom 1 spin 1) 0.0016076 :BIG check (qbig,qrms,qtot) 0.128D-02 0.160D-02 0.161D-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 5.42136 DISTAN 0.0002637 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0009036 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 0.9995 Expected 0.0019 Next 0.0011 All 1.0013 :INFO : Bounds 0.999D-01 0.200D+00 0.928D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 4.141 RED 1.000 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.999D-01 0.108D-02 :DIRP : |BROYD|= 0.135D-04 |PRATT|= 0.465D-03 ANGLE= 116.8 DEGREES :DIRB : |BROYD|= 0.421D-04 |PRATT|= 0.448D-02 ANGLE= 69.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279520 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229605 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.422707 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.401 0.000 0.000 16.401 partial forces :FOR003: 3.ATOM 88.889 0.000 0.000 -88.889 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.401 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.889 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.401000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.889000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE384:384. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13487 *10**21 V / m**2 V20 TOT/SRF= 0.11680 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06744 0.00000 0.00000 -0.06744 0.00000 0.00000 0.00000 -0.06744 0.00000 0.00000 -0.06744 0.00000 0.00000 0.00000 0.13487 0.00000 0.00000 0.13487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19863 *10**21 V / m**2 V20 TOT/SRF= -1.90407 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09932 0.00000 0.00000 1.09932 0.00000 0.00000 0.00000 1.09932 0.00000 0.00000 1.09932 0.00000 0.00000 0.00000 -2.19863 0.00000 0.00000 -2.19863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12449 *10**21 V / m**2 V20 TOT/SRF= -0.97383 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 -1.12449 0.00000 0.00000 -1.12449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.522 0.000 0.000 100.522 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.532 0.000 0.000 -133.532 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126462E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126462E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220510E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220510E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882972E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882972E-02 :DEN : DENSITY INTEGRALS = -6085.444369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52151 -0.54929 v5,v5c,v5x -1.21386 -0.45907 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69811 -0.69706 v5,v5c,v5x 0.00106 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992045 -5.0991698 -3.4999089 -3.4999089 -3.4938114 :EIG00006: -3.4938114 -3.4916965 -3.4903601 -2.6569696 -2.6569696 :EIG00011: -2.6567505 -2.6567505 -2.6544501 -2.6541568 -1.2935650 :EIG00016: -1.2933807 -1.2928891 -1.2926172 -1.2923585 -1.2923585 :EIG00021: -1.2920136 -1.2920136 -1.2914383 -1.2913819 -0.3411740 :EIG00026: -0.1913447 0.0510894 0.1605179 0.2198783 0.2198783 :EIG00031: 0.2365795 0.3190487 0.3270038 0.3270038 0.3351762 :EIG00036: 0.3936940 0.4073753 0.4073753 0.4358006 0.5386572 :EIG00041: 0.6562382 0.6798452 0.6798452 0.7233335 0.7356663 :EIG00046: 0.8018253 0.8206127 0.8206127 0.9998103 1.0035957 :EIG00051: 1.0964800 1.1740936 1.1740936 1.2265177 1.2308887 :EIG00056: 1.3162463 1.3192103 1.3192103 1.5213181 1.5213181 :EIG00061: 1.5232592 1.5232592 1.5712980 1.6143003 1.6515052 :EIG00066: 1.6515052 1.6727737 1.7212285 1.7273768 1.8539422 :EIG00071: 1.9641324 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181938 0.244178 2.00000000 :BAN00031: 31 0.222427 0.269070 2.00000000 :BAN00032: 32 0.235933 0.334475 2.00000000 :BAN00033: 33 0.265629 0.334475 2.00000000 :BAN00034: 34 0.273704 0.348542 2.00000000 :BAN00035: 35 0.288134 0.376702 2.00000000 :BAN00036: 36 0.299067 0.393698 1.93042353 :BAN00037: 37 0.338975 0.423039 1.89625180 :BAN00038: 38 0.339356 0.429777 1.87011852 :BAN00039: 39 0.369794 0.524422 0.19731140 :BAN00040: 40 0.370357 0.554690 0.10589474 :BAN00041: 41 0.440139 0.662203 0.00000000 :BAN00042: 42 0.440177 0.679873 0.00000000 :BAN00043: 43 0.601628 0.820729 0.00000000 :BAN00044: 44 0.605829 0.839673 0.00000000 :BAN00045: 45 0.631647 0.911812 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48176 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238581 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5079 6.2554 0.0254 2.1567 4.3512 0.0000 1.3159 1.2619 1.2150 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1653 -0.2505 6.0966 -3.4379 0.0148 -0.5080 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2784 0.1803 0.4113 0.2136 6.2406 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.455625 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1328 9.9772 0.0093 0.3878 0.7449 0.0000 1.9973 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6224 -0.2168 0.0795 -0.2016 9.9194 -1.2921 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3800 0.1364 1.0533 0.2175 0.0578 0.3055 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.161970 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877713 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1459 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7819 6.0405 -2.6365 0.0086 -0.2628 0.0015 -0.4367 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2383 0.1906 0.3359 0.2216 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115858 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303772068 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2945794005 = 26.1782309677 sum_i Sigma_oo(i)*n(i)/2= 81.9469010038 *n/2= 81.8957557696 :EORB -0.676360510404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396891482 Ry :2S 001: 2S -59.323357102 Ry :2PP001: 2P* -51.025374117 Ry :2P 001: 2P -50.107967352 Ry :3S 001: 3S -5.989071460 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.129 0.000 0.000 -84.129 :1S 002: 1S -804.518915397 Ry :2S 002: 2S -99.917724659 Ry :2PP002: 2P* -88.776034221 Ry :2P 002: 2P -86.433501911 Ry :3S 002: 3S -11.515618493 Ry :3PP002: 3P* -7.843150578 Ry :3P 002: 3P -7.528902663 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.649 0.000 0.000 44.649 :1S 003: 1S -91.802670167 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056472 0.000000 14883.186321 14889.242793 :RTO002: 2 27.391620 0.000000 31233.449874 31260.841494 :RTO003: 3 71.055954 0.000000 1081.933991 1152.989945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5198084 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379510 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1225667 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279520 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229605 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003809 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005885 :DIS : CHARGE DISTANCE ( 0.0038472 for atom 1 spin 1) 0.0016055 :BIG check (qbig,qrms,qtot) 0.128D-02 0.160D-02 0.161D-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 5.42136 DISTAN 0.0002641 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0009026 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 1.0001 Expected 0.0011 Next 0.0013 All 0.9989 :INFO : Bounds 0.100D+00 0.200D+00 0.797D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.283 RED 1.000 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.125D-02 :DIRP : |BROYD|= 0.103D-04 |PRATT|= 0.482D-03 ANGLE= 127.5 DEGREES :DIRB : |BROYD|= 0.182D-04 |PRATT|= 0.448D-02 ANGLE= 82.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279531 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229599 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783395 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.422708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.393 0.000 0.000 16.393 partial forces :FOR003: 3.ATOM 88.883 0.000 0.000 -88.883 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.393 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.883 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.393000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.883000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE385:385. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13477 *10**21 V / m**2 V20 TOT/SRF= 0.11671 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06738 0.00000 0.00000 -0.06738 0.00000 0.00000 0.00000 -0.06738 0.00000 0.00000 -0.06738 0.00000 0.00000 0.00000 0.13477 0.00000 0.00000 0.13477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19875 *10**21 V / m**2 V20 TOT/SRF= -1.90417 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09937 0.00000 0.00000 1.09937 0.00000 0.00000 0.00000 1.09937 0.00000 0.00000 1.09937 0.00000 0.00000 0.00000 -2.19875 0.00000 0.00000 -2.19875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12448 *10**21 V / m**2 V20 TOT/SRF= -0.97383 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 -1.12448 0.00000 0.00000 -1.12448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.504 0.000 0.000 100.504 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.529 0.000 0.000 -133.529 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220503E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220503E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882967E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882967E-02 :DEN : DENSITY INTEGRALS = -6085.444364 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52152 -0.54929 v5,v5c,v5x -1.21386 -0.45907 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69811 -0.69706 v5,v5c,v5x 0.00106 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992041 -5.0991693 -3.4999089 -3.4999089 -3.4938114 :EIG00006: -3.4938114 -3.4916964 -3.4903600 -2.6569691 -2.6569691 :EIG00011: -2.6567500 -2.6567500 -2.6544496 -2.6541563 -1.2935652 :EIG00016: -1.2933809 -1.2928893 -1.2926175 -1.2923587 -1.2923587 :EIG00021: -1.2920138 -1.2920138 -1.2914385 -1.2913821 -0.3411740 :EIG00026: -0.1913447 0.0510895 0.1605177 0.2198783 0.2198783 :EIG00031: 0.2365794 0.3190488 0.3270038 0.3270038 0.3351764 :EIG00036: 0.3936939 0.4073754 0.4073754 0.4358005 0.5386574 :EIG00041: 0.6562382 0.6798453 0.6798453 0.7233337 0.7356662 :EIG00046: 0.8018255 0.8206128 0.8206128 0.9998104 1.0035958 :EIG00051: 1.0964802 1.1740936 1.1740936 1.2265179 1.2308888 :EIG00056: 1.3162463 1.3192103 1.3192103 1.5213182 1.5213182 :EIG00061: 1.5232594 1.5232594 1.5712981 1.6143002 1.6515053 :EIG00066: 1.6515053 1.6727739 1.7212285 1.7273768 1.8539423 :EIG00071: 1.9641326 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181938 0.244178 2.00000000 :BAN00031: 31 0.222427 0.269070 2.00000000 :BAN00032: 32 0.235933 0.334475 2.00000000 :BAN00033: 33 0.265629 0.334475 2.00000000 :BAN00034: 34 0.273704 0.348542 2.00000000 :BAN00035: 35 0.288134 0.376702 2.00000000 :BAN00036: 36 0.299067 0.393698 1.93042361 :BAN00037: 37 0.338975 0.423039 1.89625215 :BAN00038: 38 0.339356 0.429777 1.87011908 :BAN00039: 39 0.369794 0.524422 0.19731058 :BAN00040: 40 0.370357 0.554690 0.10589459 :BAN00041: 41 0.440139 0.662203 0.00000000 :BAN00042: 42 0.440177 0.679873 0.00000000 :BAN00043: 43 0.601628 0.820729 0.00000000 :BAN00044: 44 0.605830 0.839674 0.00000000 :BAN00045: 45 0.631647 0.911812 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48176 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5079 6.2554 0.0254 2.1567 4.3512 0.0000 1.3159 1.2619 1.2150 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1653 -0.2505 6.0966 -3.4379 0.0148 -0.5080 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2784 0.1803 0.4113 0.2136 6.2406 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.455670 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1328 9.9772 0.0093 0.3878 0.7449 0.0000 1.9973 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6224 -0.2168 0.0795 -0.2016 9.9194 -1.2921 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3800 0.1364 1.0533 0.2175 0.0578 0.3055 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.161976 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877713 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1459 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7819 6.0405 -2.6365 0.0086 -0.2628 0.0015 -0.4367 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2383 0.1906 0.3359 0.2216 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115857 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 76.000008 :SUM : SUM OF EIGENVALUES = -114.303764259 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2945794005 = 26.1782309677 sum_i Sigma_oo(i)*n(i)/2= 81.9469010038 *n/2= 81.8957557696 :EORB -0.676360510404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396892008 Ry :2S 001: 2S -59.323357305 Ry :2PP001: 2P* -51.025374361 Ry :2P 001: 2P -50.107967592 Ry :3S 001: 3S -5.989071417 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.118 0.000 0.000 -84.118 :1S 002: 1S -804.518915660 Ry :2S 002: 2S -99.917724860 Ry :2PP002: 2P* -88.776034427 Ry :2P 002: 2P -86.433502117 Ry :3S 002: 3S -11.515618703 Ry :3PP002: 3P* -7.843150788 Ry :3P 002: 3P -7.528902873 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.648 0.000 0.000 44.648 :1S 003: 1S -91.802669047 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056474 0.000000 14883.186341 14889.242815 :RTO002: 2 27.391626 0.000000 31233.449890 31260.841516 :RTO003: 3 71.055933 0.000000 1081.933990 1152.989923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5198088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379551 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1225672 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777125 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99628 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279531 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229599 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783395 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038490 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003797 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005883 :DIS : CHARGE DISTANCE ( 0.0038490 for atom 1 spin 1) 0.0016057 :BIG check (qbig,qrms,qtot) 0.128D-02 0.160D-02 0.161D-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 5.42137 DISTAN 0.0002645 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0009030 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 1.0010 Expected 0.0013 Next 0.0017 All 1.0005 :INFO : Bounds 0.100D+00 0.200D+00 0.580D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.538 RED 1.001 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.172D-02 :DIRP : |BROYD|= 0.112D-04 |PRATT|= 0.512D-03 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.256D-04 |PRATT|= 0.448D-02 ANGLE= 75.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347226 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229612 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783396 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.422704 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.386 0.000 0.000 16.386 partial forces :FOR003: 3.ATOM 88.881 0.000 0.000 -88.881 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.386 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.881 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.386000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.881000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE386:386. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13493 *10**21 V / m**2 V20 TOT/SRF= 0.11686 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06747 0.00000 0.00000 -0.06747 0.00000 0.00000 0.00000 -0.06747 0.00000 0.00000 -0.06747 0.00000 0.00000 0.00000 0.13493 0.00000 0.00000 0.13493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19866 *10**21 V / m**2 V20 TOT/SRF= -1.90410 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09933 0.00000 0.00000 1.09933 0.00000 0.00000 0.00000 1.09933 0.00000 0.00000 1.09933 0.00000 0.00000 0.00000 -2.19866 0.00000 0.00000 -2.19866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12448 *10**21 V / m**2 V20 TOT/SRF= -0.97383 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 -1.12448 0.00000 0.00000 -1.12448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.503 0.000 0.000 100.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.529 0.000 0.000 -133.529 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882972E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882972E-02 :DEN : DENSITY INTEGRALS = -6085.444394 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52152 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52152 -0.54929 v5,v5c,v5x -1.21386 -0.45907 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69811 -0.69706 v5,v5c,v5x 0.00106 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992045 -5.0991697 -3.4999092 -3.4999092 -3.4938118 :EIG00006: -3.4938118 -3.4916968 -3.4903605 -2.6569695 -2.6569695 :EIG00011: -2.6567504 -2.6567504 -2.6544501 -2.6541568 -1.2935645 :EIG00016: -1.2933801 -1.2928886 -1.2926167 -1.2923580 -1.2923580 :EIG00021: -1.2920131 -1.2920131 -1.2914378 -1.2913814 -0.3411740 :EIG00026: -0.1913445 0.0510894 0.1605174 0.2198780 0.2198780 :EIG00031: 0.2365790 0.3190484 0.3270035 0.3270035 0.3351759 :EIG00036: 0.3936935 0.4073752 0.4073752 0.4358002 0.5386575 :EIG00041: 0.6562383 0.6798454 0.6798454 0.7233336 0.7356662 :EIG00046: 0.8018254 0.8206128 0.8206128 0.9998103 1.0035958 :EIG00051: 1.0964801 1.1740935 1.1740935 1.2265180 1.2308890 :EIG00056: 1.3162464 1.3192104 1.3192104 1.5213181 1.5213181 :EIG00061: 1.5232595 1.5232595 1.5712982 1.6143001 1.6515053 :EIG00066: 1.6515053 1.6727738 1.7212284 1.7273767 1.8539423 :EIG00071: 1.9641325 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181938 0.244178 2.00000000 :BAN00031: 31 0.222427 0.269070 2.00000000 :BAN00032: 32 0.235933 0.334475 2.00000000 :BAN00033: 33 0.265629 0.334475 2.00000000 :BAN00034: 34 0.273704 0.348541 2.00000000 :BAN00035: 35 0.288134 0.376702 2.00000000 :BAN00036: 36 0.299067 0.393698 1.93042361 :BAN00037: 37 0.338975 0.423039 1.89625246 :BAN00038: 38 0.339356 0.429777 1.87011947 :BAN00039: 39 0.369793 0.524422 0.19731030 :BAN00040: 40 0.370357 0.554690 0.10589416 :BAN00041: 41 0.440139 0.662204 0.00000000 :BAN00042: 42 0.440177 0.679873 0.00000000 :BAN00043: 43 0.601628 0.820729 0.00000000 :BAN00044: 44 0.605830 0.839674 0.00000000 :BAN00045: 45 0.631647 0.911812 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48176 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238586 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5079 6.2554 0.0254 2.1567 4.3512 0.0000 1.3159 1.2619 1.2150 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1653 -0.2505 6.0966 -3.4379 0.0148 -0.5080 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2784 0.1803 0.4113 0.2136 6.2406 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.455622 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1328 9.9772 0.0093 0.3878 0.7449 0.0000 1.9973 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6224 -0.2168 0.0795 -0.2016 9.9194 -1.2921 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3800 0.1364 1.0533 0.2175 0.0578 0.3055 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.161976 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877712 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1459 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7819 6.0405 -2.6365 0.0086 -0.2628 0.0015 -0.4367 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2383 0.1906 0.3359 0.2216 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115857 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303770892 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2945794005 = 26.1782309677 sum_i Sigma_oo(i)*n(i)/2= 81.9469010038 *n/2= 81.8957557696 :EORB -0.676360510404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396891151 Ry :2S 001: 2S -59.323356847 Ry :2PP001: 2P* -51.025373843 Ry :2P 001: 2P -50.107967079 Ry :3S 001: 3S -5.989071789 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.118 0.000 0.000 -84.118 :1S 002: 1S -804.518914793 Ry :2S 002: 2S -99.917724088 Ry :2PP002: 2P* -88.776033646 Ry :2P 002: 2P -86.433501336 Ry :3S 002: 3S -11.515617958 Ry :3PP002: 3P* -7.843150046 Ry :3P 002: 3P -7.528902132 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.648 0.000 0.000 44.648 :1S 003: 1S -91.802670399 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056477 0.000000 14883.186317 14889.242794 :RTO002: 2 27.391610 0.000000 31233.449864 31260.841474 :RTO003: 3 71.055951 0.000000 1081.933993 1152.989943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5198043 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379556 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1225652 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777118 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347226 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229612 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783396 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038488 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003827 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005892 :DIS : CHARGE DISTANCE ( 0.0038488 for atom 1 spin 1) 0.0016069 :BIG check (qbig,qrms,qtot) 0.128D-02 0.160D-02 0.161D-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 5.42136 DISTAN 0.0002641 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0009029 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 0.9991 Expected 0.0017 Next 0.0007 All 0.9998 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.830 RED 0.999 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.736D-03 :DIRP : |BROYD|= 0.163D-04 |PRATT|= 0.544D-03 ANGLE= 121.6 DEGREES :DIRB : |BROYD|= 0.353D-04 |PRATT|= 0.448D-02 ANGLE= 90.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279518 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229607 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783391 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.422708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.385 0.000 0.000 16.385 partial forces :FOR003: 3.ATOM 88.881 0.000 0.000 -88.881 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.385 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.881 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.385000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.881000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE387:387. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13494 *10**21 V / m**2 V20 TOT/SRF= 0.11686 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06747 0.00000 0.00000 -0.06747 0.00000 0.00000 0.00000 -0.06747 0.00000 0.00000 -0.06747 0.00000 0.00000 0.00000 0.13494 0.00000 0.00000 0.13494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19880 *10**21 V / m**2 V20 TOT/SRF= -1.90422 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09940 0.00000 0.00000 1.09940 0.00000 0.00000 0.00000 1.09940 0.00000 0.00000 1.09940 0.00000 0.00000 0.00000 -2.19880 0.00000 0.00000 -2.19880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12447 *10**21 V / m**2 V20 TOT/SRF= -0.97382 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 0.56224 0.00000 0.00000 0.56224 0.00000 0.00000 0.00000 -1.12447 0.00000 0.00000 -1.12447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.505 0.000 0.000 100.505 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.532 0.000 0.000 -133.532 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126457E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220509E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220509E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882965E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882965E-02 :DEN : DENSITY INTEGRALS = -6085.444334 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45907 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52151 -0.54929 v5,v5c,v5x -1.21386 -0.45907 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69811 -0.69706 v5,v5c,v5x 0.00106 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992047 -5.0991699 -3.4999084 -3.4999084 -3.4938109 :EIG00006: -3.4938109 -3.4916967 -3.4903603 -2.6569697 -2.6569697 :EIG00011: -2.6567506 -2.6567506 -2.6544502 -2.6541569 -1.2935652 :EIG00016: -1.2933809 -1.2928894 -1.2926175 -1.2923588 -1.2923588 :EIG00021: -1.2920139 -1.2920139 -1.2914386 -1.2913822 -0.3411739 :EIG00026: -0.1913446 0.0510895 0.1605181 0.2198784 0.2198784 :EIG00031: 0.2365799 0.3190487 0.3270039 0.3270039 0.3351763 :EIG00036: 0.3936945 0.4073754 0.4073754 0.4358011 0.5386573 :EIG00041: 0.6562382 0.6798454 0.6798454 0.7233335 0.7356664 :EIG00046: 0.8018254 0.8206128 0.8206128 0.9998103 1.0035958 :EIG00051: 1.0964802 1.1740936 1.1740936 1.2265178 1.2308888 :EIG00056: 1.3162464 1.3192104 1.3192104 1.5213182 1.5213182 :EIG00061: 1.5232594 1.5232594 1.5712981 1.6143002 1.6515052 :EIG00066: 1.6515052 1.6727738 1.7212286 1.7273768 1.8539422 :EIG00071: 1.9641326 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181938 0.244178 2.00000000 :BAN00031: 31 0.222427 0.269071 2.00000000 :BAN00032: 32 0.235933 0.334475 2.00000000 :BAN00033: 33 0.265629 0.334475 2.00000000 :BAN00034: 34 0.273704 0.348542 2.00000000 :BAN00035: 35 0.288134 0.376702 2.00000000 :BAN00036: 36 0.299067 0.393699 1.93042354 :BAN00037: 37 0.338975 0.423039 1.89625119 :BAN00038: 38 0.339357 0.429777 1.87011741 :BAN00039: 39 0.369794 0.524422 0.19731275 :BAN00040: 40 0.370357 0.554690 0.10589511 :BAN00041: 41 0.440139 0.662203 0.00000000 :BAN00042: 42 0.440177 0.679873 0.00000000 :BAN00043: 43 0.601628 0.820729 0.00000000 :BAN00044: 44 0.605829 0.839674 0.00000000 :BAN00045: 45 0.631647 0.911812 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48176 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238580 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5079 6.2554 0.0254 2.1567 4.3512 0.0000 1.3159 1.2619 1.2150 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1653 -0.2505 6.0966 -3.4379 0.0148 -0.5080 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2784 0.1803 0.4113 0.2136 6.2406 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.455424 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1328 9.9772 0.0093 0.3878 0.7449 0.0000 1.9973 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6224 -0.2168 0.0795 -0.2016 9.9194 -1.2921 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3800 0.1364 1.0533 0.2175 0.0578 0.3055 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.161975 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877713 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1459 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7819 6.0405 -2.6365 0.0086 -0.2628 0.0015 -0.4367 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2383 0.1906 0.3359 0.2216 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115857 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303771485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2945794005 = 26.1782309677 sum_i Sigma_oo(i)*n(i)/2= 81.9469010038 *n/2= 81.8957557696 :EORB -0.676360510404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396892602 Ry :2S 001: 2S -59.323357543 Ry :2PP001: 2P* -51.025374647 Ry :2P 001: 2P -50.107967874 Ry :3S 001: 3S -5.989071215 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.119 0.000 0.000 -84.119 :1S 002: 1S -804.518916562 Ry :2S 002: 2S -99.917725537 Ry :2PP002: 2P* -88.776035147 Ry :2P 002: 2P -86.433502831 Ry :3S 002: 3S -11.515618782 Ry :3PP002: 3P* -7.843150861 Ry :3P 002: 3P -7.528902936 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.648 0.000 0.000 44.648 :1S 003: 1S -91.802670090 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056472 0.000000 14883.186365 14889.242837 :RTO002: 2 27.391622 0.000000 31233.449910 31260.841532 :RTO003: 3 71.055958 0.000000 1081.933991 1152.989949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5198094 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1225670 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777130 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279518 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229607 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783391 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003804 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005875 :DIS : CHARGE DISTANCE ( 0.0038456 for atom 1 spin 1) 0.0016045 :BIG check (qbig,qrms,qtot) 0.128D-02 0.160D-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 5.42137 DISTAN 0.0002644 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0009021 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.548D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 1.0003 Expected 0.0007 Next 0.0012 All 0.9992 :INFO : Bounds 0.100D+00 0.200D+00 0.801D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.479 RED 1.000 PRED 0.001 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.125D-02 :DIRP : |BROYD|= 0.246D-04 |PRATT|= 0.618D-03 ANGLE= 73.3 DEGREES :DIRB : |BROYD|= 0.671D-04 |PRATT|= 0.449D-02 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279442 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347266 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229623 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783390 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.422707 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.386 0.000 0.000 16.386 partial forces :FOR003: 3.ATOM 88.884 0.000 0.000 -88.884 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.386 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.884 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.386000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.884000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE388:388. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.13498 *10**21 V / m**2 V20 TOT/SRF= 0.11690 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06749 0.00000 0.00000 -0.06749 0.00000 0.00000 0.00000 -0.06749 0.00000 0.00000 -0.06749 0.00000 0.00000 0.00000 0.13498 0.00000 0.00000 0.13498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19855 *10**21 V / m**2 V20 TOT/SRF= -1.90400 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09927 0.00000 0.00000 1.09927 0.00000 0.00000 0.00000 1.09927 0.00000 0.00000 1.09927 0.00000 0.00000 0.00000 -2.19855 0.00000 0.00000 -2.19855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12444 *10**21 V / m**2 V20 TOT/SRF= -0.97379 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56222 0.00000 0.00000 0.56222 0.00000 0.00000 0.00000 0.56222 0.00000 0.00000 0.56222 0.00000 0.00000 0.00000 -1.12444 0.00000 0.00000 -1.12444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.512 0.000 0.000 100.512 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.538 0.000 0.000 -133.538 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126421E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220566E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882957E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882957E-02 :DEN : DENSITY INTEGRALS = -6085.444461 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45906 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52151 -0.54929 v5,v5c,v5x -1.21386 -0.45906 -0.75479 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00106 0.69811 -0.69706 v5,v5c,v5x 0.00106 0.69811 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992055 -5.0991708 -3.4999053 -3.4999053 -3.4938078 :EIG00006: -3.4938078 -3.4916959 -3.4903595 -2.6569705 -2.6569705 :EIG00011: -2.6567514 -2.6567514 -2.6544511 -2.6541578 -1.2935645 :EIG00016: -1.2933802 -1.2928887 -1.2926168 -1.2923582 -1.2923582 :EIG00021: -1.2920133 -1.2920133 -1.2914380 -1.2913816 -0.3411738 :EIG00026: -0.1913444 0.0510894 0.1605196 0.2198795 0.2198795 :EIG00031: 0.2365824 0.3190494 0.3270049 0.3270049 0.3351772 :EIG00036: 0.3936975 0.4073761 0.4073761 0.4358042 0.5386570 :EIG00041: 0.6562381 0.6798460 0.6798460 0.7233336 0.7356675 :EIG00046: 0.8018253 0.8206127 0.8206127 0.9998103 1.0035956 :EIG00051: 1.0964802 1.1740936 1.1740936 1.2265178 1.2308885 :EIG00056: 1.3162463 1.3192105 1.3192105 1.5213181 1.5213181 :EIG00061: 1.5232593 1.5232593 1.5712979 1.6143002 1.6515052 :EIG00066: 1.6515052 1.6727736 1.7212292 1.7273765 1.8539418 :EIG00071: 1.9641327 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181939 0.244179 2.00000000 :BAN00031: 31 0.222428 0.269072 2.00000000 :BAN00032: 32 0.235933 0.334476 2.00000000 :BAN00033: 33 0.265630 0.334476 2.00000000 :BAN00034: 34 0.273705 0.348543 2.00000000 :BAN00035: 35 0.288136 0.376703 2.00000000 :BAN00036: 36 0.299068 0.393702 1.93042325 :BAN00037: 37 0.338977 0.423040 1.89624706 :BAN00038: 38 0.339359 0.429777 1.87011077 :BAN00039: 39 0.369795 0.524423 0.19731955 :BAN00040: 40 0.370359 0.554690 0.10589799 :BAN00041: 41 0.440141 0.662203 0.00000000 :BAN00042: 42 0.440179 0.679873 0.00000000 :BAN00043: 43 0.601628 0.820729 0.00000000 :BAN00044: 44 0.605830 0.839674 0.00000000 :BAN00045: 45 0.631647 0.911812 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88786 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48177 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238565 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5079 6.2554 0.0254 2.1567 4.3512 0.0000 1.3159 1.2618 1.2150 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1653 -0.2505 6.0966 -3.4379 0.0148 -0.5080 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2784 0.1803 0.4113 0.2136 6.2406 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.454732 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123772 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1328 9.9772 0.0093 0.3878 0.7449 0.0000 1.9973 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6224 -0.2168 0.0795 -0.2016 9.9194 -1.2921 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3800 0.1364 1.0533 0.2175 0.0578 0.3055 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.161987 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877716 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1459 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7819 6.0405 -2.6365 0.0086 -0.2628 0.0015 -0.4367 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2383 0.1906 0.3359 0.2216 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.115862 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303716095 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2945794005 = 26.1782309677 sum_i Sigma_oo(i)*n(i)/2= 81.9469010038 *n/2= 81.8957557696 :EORB -0.676360510404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396890898 Ry :2S 001: 2S -59.323355040 Ry :2PP001: 2P* -51.025372239 Ry :2P 001: 2P -50.107965457 Ry :3S 001: 3S -5.989068752 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.125 0.000 0.000 -84.125 :1S 002: 1S -804.518915868 Ry :2S 002: 2S -99.917724899 Ry :2PP002: 2P* -88.776034504 Ry :2P 002: 2P -86.433502189 Ry :3S 002: 3S -11.515618124 Ry :3PP002: 3P* -7.843150206 Ry :3P 002: 3P -7.528902280 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.649 0.000 0.000 44.649 :1S 003: 1S -91.802671208 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056473 0.000000 14883.186367 14889.242841 :RTO002: 2 27.391623 0.000000 31233.449980 31260.841603 :RTO003: 3 71.055997 0.000000 1081.933988 1152.989985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5198269 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1225699 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777165 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279442 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347266 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229623 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783390 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038285 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003785 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005842 :DIS : CHARGE DISTANCE ( 0.0038285 for atom 1 spin 1) 0.0015971 :BIG check (qbig,qrms,qtot) 0.128D-02 0.159D-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 5.42137 DISTAN 0.0002639 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0008982 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.629D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 0.9967 Expected 0.0012 Next 0.2261 All 0.9957 :INFO : Bounds 0.101D+00 0.200D+00 0.442D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 6.287 RED 0.997 PRED 0.001 NEXT 0.226 :INFO : DMIXM and Projections 0.101D+00 0.226D+00 :DIRP : |BROYD|= 0.575D-02 |PRATT|= 0.711D-03 ANGLE= 63.8 DEGREES :DIRB : |BROYD|= 0.155D-01 |PRATT|= 0.451D-02 ANGLE= 51.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5263735 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351307 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233723 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.422704 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.387 0.000 0.000 16.387 partial forces :FOR003: 3.ATOM 88.889 0.000 0.000 -88.889 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.387 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.889 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.387000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.889000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE389:389. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.17680 *10**21 V / m**2 V20 TOT/SRF= 0.15311 0.02209 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08840 0.00000 0.00000 -0.08840 0.00000 0.00000 0.00000 -0.08840 0.00000 0.00000 -0.08840 0.00000 0.00000 0.00000 0.17680 0.00000 0.00000 0.17680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.14225 *10**21 V / m**2 V20 TOT/SRF= -1.85524 -0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07112 0.00000 0.00000 1.07112 0.00000 0.00000 0.00000 1.07112 0.00000 0.00000 1.07112 0.00000 0.00000 0.00000 -2.14225 0.00000 0.00000 -2.14225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43271E+00 :EFG003: EFG = -1.11765 *10**21 V / m**2 V20 TOT/SRF= -0.96792 -0.02377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55883 0.00000 0.00000 0.55883 0.00000 0.00000 0.00000 0.55883 0.00000 0.00000 0.55883 0.00000 0.00000 0.00000 -1.11765 0.00000 0.00000 -1.11765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.455 0.000 0.000 101.455 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.559 0.000 0.000 -134.559 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120265E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120265E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234405E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234405E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881541E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881541E-02 :DEN : DENSITY INTEGRALS = -6085.477603 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52132 -0.45874 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02791 0.52132 -0.54923 v5,v5c,v5x -1.21349 -0.45874 -0.75475 :VZERY:v0,v0c,v0x -0.70618 0.00000 -0.70618 v5,v5c,v5x -0.70618 0.00000 -0.70618 :VZERX:v0,v0c,v0x 0.00104 0.69800 -0.69696 v5,v5c,v5x 0.00104 0.69800 -0.69696 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993383 -5.0993036 -3.4992238 -3.4992238 -3.4931236 :EIG00006: -3.4931236 -3.4915851 -3.4902487 -2.6570996 -2.6570996 :EIG00011: -2.6568805 -2.6568805 -2.6545939 -2.6543006 -1.2933480 :EIG00016: -1.2931635 -1.2926757 -1.2924038 -1.2921663 -1.2921663 :EIG00021: -1.2918214 -1.2918214 -1.2912535 -1.2911971 -0.3411437 :EIG00026: -0.1912911 0.0510848 0.1608453 0.2200807 0.2200807 :EIG00031: 0.2371128 0.3191661 0.3272049 0.3272049 0.3353233 :EIG00036: 0.3943651 0.4075060 0.4075060 0.4364791 0.5386154 :EIG00041: 0.6562377 0.6799759 0.6799759 0.7233361 0.7359172 :EIG00046: 0.8017942 0.8205999 0.8205999 0.9998154 1.0035834 :EIG00051: 1.0964823 1.1740853 1.1740853 1.2265189 1.2308560 :EIG00056: 1.3162436 1.3192461 1.3192461 1.5212952 1.5212952 :EIG00061: 1.5232493 1.5232493 1.5712849 1.6142871 1.6515148 :EIG00066: 1.6515148 1.6727410 1.7213543 1.7273252 1.8538769 :EIG00071: 1.9641655 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182093 0.244388 2.00000000 :BAN00031: 31 0.222570 0.269338 2.00000000 :BAN00032: 32 0.236026 0.334714 2.00000000 :BAN00033: 33 0.265767 0.334714 2.00000000 :BAN00034: 34 0.273947 0.348782 2.00000000 :BAN00035: 35 0.288427 0.376794 2.00000000 :BAN00036: 36 0.299170 0.394369 1.93055047 :BAN00037: 37 0.339341 0.423153 1.89532880 :BAN00038: 38 0.339794 0.429887 1.86859902 :BAN00039: 39 0.370098 0.524545 0.19897485 :BAN00040: 40 0.370661 0.554745 0.10654058 :BAN00041: 41 0.440424 0.662210 0.00000000 :BAN00042: 42 0.440460 0.680004 0.00000000 :BAN00043: 43 0.601728 0.820731 0.00000000 :BAN00044: 44 0.605904 0.839701 0.00000000 :BAN00045: 45 0.631773 0.911875 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88827 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235586 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5081 6.2522 0.0254 2.1568 4.3513 0.0000 1.3165 1.2591 1.2136 2.4630 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1651 -0.2505 6.0965 -3.4375 0.0148 -0.5081 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2786 0.1804 0.4116 0.2138 6.2374 0.3254 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.284187 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124283 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9772 0.0093 0.3880 0.7452 0.0000 1.9974 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6225 -0.2167 0.0794 -0.2015 9.9194 -1.2919 0.0002 -2.0317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3799 0.1366 1.0538 0.2177 0.0578 0.3058 0.0091 0.3236 :VZZ002: EFG INSIDE SPHERE 2 = -2.163715 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878410 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1384 -4.7819 6.0406 -2.6367 0.0086 -0.2628 0.0015 -0.4365 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2385 0.1907 0.3361 0.2218 0.0987 0.2566 0.0131 0.2596 :VZZ003: EFG INSIDE SPHERE 3 = -1.116853 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.290191108 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2945794005 = 26.1782309677 sum_i Sigma_oo(i)*n(i)/2= 81.9469010038 *n/2= 81.8957557696 :EORB -0.676360510404 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396493458 Ry :2S 001: 2S -59.322789853 Ry :2PP001: 2P* -51.024826057 Ry :2P 001: 2P -50.107417586 Ry :3S 001: 3S -5.988553672 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.942 0.000 0.000 -84.942 :1S 002: 1S -804.518642881 Ry :2S 002: 2S -99.917480006 Ry :2PP002: 2P* -88.775785661 Ry :2P 002: 2P -86.433253887 Ry :3S 002: 3S -11.515405447 Ry :3PP002: 3P* -7.842938796 Ry :3P 002: 3P -7.528691602 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.860 0.000 0.000 44.860 :1S 003: 1S -91.802818524 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057062 0.000000 14883.185954 14889.243015 :RTO002: 2 27.390730 0.000000 31233.461602 31260.852332 :RTO003: 3 71.062281 0.000000 1081.933497 1152.995778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5233752 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230810 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784098 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5263735 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351307 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233723 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005273 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002778 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002145 :DIS : CHARGE DISTANCE ( 0.0005273 for atom 1 spin 1) 0.0003399 :BIG check (qbig,qrms,qtot) 0.176D-03 0.259D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42233 DISTAN 0.0002137 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0001388 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.519D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 0.5831 Expected 0.2261 Next 0.9401 All 0.1862 :INFO : Bounds 0.200D+00 0.200D+00 0.106D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 5.185 RED 0.583 PRED 0.226 NEXT 0.940 :INFO : DMIXM and Projections 0.106D+00 0.940D+00 :DIRP : |BROYD|= 0.427D-03 |PRATT|= 0.503D-03 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.120D-02 |PRATT|= 0.885D-03 ANGLE= 45.2 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5263845 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351147 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233698 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783233 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.421997 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.513 0.000 0.000 16.513 partial forces :FOR003: 3.ATOM 89.699 0.000 0.000 -89.699 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.513 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.699 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.513000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.699000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE390:390. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42253E+00 :EFG001: EFG = 0.19247 *10**21 V / m**2 V20 TOT/SRF= 0.16668 0.02211 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09623 0.00000 0.00000 -0.09623 0.00000 0.00000 0.00000 -0.09623 0.00000 0.00000 -0.09623 0.00000 0.00000 0.00000 0.19247 0.00000 0.00000 0.19247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.14170 *10**21 V / m**2 V20 TOT/SRF= -1.85476 -0.01044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07085 0.00000 0.00000 1.07085 0.00000 0.00000 0.00000 1.07085 0.00000 0.00000 1.07085 0.00000 0.00000 0.00000 -2.14170 0.00000 0.00000 -2.14170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43272E+00 :EFG003: EFG = -1.11766 *10**21 V / m**2 V20 TOT/SRF= -0.96792 -0.02378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55883 0.00000 0.00000 0.55883 0.00000 0.00000 0.00000 0.55883 0.00000 0.00000 0.55883 0.00000 0.00000 0.00000 -1.11766 0.00000 0.00000 -1.11766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.140 0.000 0.000 101.140 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.434 0.000 0.000 -134.434 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120753E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120753E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235208E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235208E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881616E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881616E-02 :DEN : DENSITY INTEGRALS = -6085.478400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52135 -0.45873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52135 -0.54923 v5,v5c,v5x -1.21348 -0.45873 -0.75474 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00104 0.69801 -0.69696 v5,v5c,v5x 0.00104 0.69801 -0.69696 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993046 -5.0992699 -3.4991884 -3.4991884 -3.4930880 :EIG00006: -3.4930880 -3.4916006 -3.4902641 -2.6570644 -2.6570644 :EIG00011: -2.6568453 -2.6568453 -2.6545585 -2.6542652 -1.2933681 :EIG00016: -1.2931836 -1.2926956 -1.2924236 -1.2921856 -1.2921856 :EIG00021: -1.2918407 -1.2918407 -1.2912726 -1.2912162 -0.3411481 :EIG00026: -0.1912960 0.0510890 0.1608595 0.2200778 0.2200778 :EIG00031: 0.2371380 0.3191605 0.3272036 0.3272036 0.3353137 :EIG00036: 0.3944001 0.4075057 0.4075057 0.4365142 0.5386211 :EIG00041: 0.6562368 0.6799769 0.6799769 0.7233356 0.7359309 :EIG00046: 0.8017861 0.8206082 0.8206082 0.9998182 1.0035952 :EIG00051: 1.0964838 1.1740838 1.1740838 1.2265253 1.2308614 :EIG00056: 1.3162400 1.3192478 1.3192478 1.5212975 1.5212975 :EIG00061: 1.5232577 1.5232577 1.5712893 1.6142842 1.6515197 :EIG00066: 1.6515197 1.6727390 1.7213632 1.7273202 1.8538850 :EIG00071: 1.9641684 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182098 0.244392 2.00000000 :BAN00031: 31 0.222568 0.269343 2.00000000 :BAN00032: 32 0.236025 0.334713 2.00000000 :BAN00033: 33 0.265768 0.334713 2.00000000 :BAN00034: 34 0.273951 0.348779 2.00000000 :BAN00035: 35 0.288432 0.376788 2.00000000 :BAN00036: 36 0.299176 0.394404 1.93056463 :BAN00037: 37 0.339351 0.423151 1.89528054 :BAN00038: 38 0.339810 0.429884 1.86849178 :BAN00039: 39 0.370100 0.524548 0.19909495 :BAN00040: 40 0.370663 0.554751 0.10656809 :BAN00041: 41 0.440434 0.662211 0.00000000 :BAN00042: 42 0.440470 0.680004 0.00000000 :BAN00043: 43 0.601735 0.820734 0.00000000 :BAN00044: 44 0.605911 0.839705 0.00000000 :BAN00045: 45 0.631785 0.911877 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88829 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235300 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2517 0.0254 2.1567 4.3516 0.0000 1.3152 1.2583 1.2125 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0939 -3.4388 0.0153 -0.4976 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.1786 0.4144 0.2126 6.2364 0.3254 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.237098 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124198 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6437 -0.2155 0.0732 -0.2034 9.9193 -1.2920 0.0002 -2.0338 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3586 0.1381 1.0599 0.2169 0.0580 0.3050 0.0091 0.3234 :VZZ002: EFG INSIDE SPHERE 2 = -2.157229 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878408 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1335 -4.7925 6.0413 -2.6363 0.0088 -0.2608 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2434 0.1887 0.3354 0.2221 0.0985 0.2565 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.114105 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.291164781 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3105921159 = 26.1800607194 sum_i Sigma_oo(i)*n(i)/2= 81.9580866267 *n/2= 81.9812699016 :EORB -0.686577031094 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396437505 Ry :2S 001: 2S -59.322739973 Ry :2PP001: 2P* -51.024774948 Ry :2P 001: 2P -50.107366596 Ry :3S 001: 3S -5.988533171 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.763 0.000 0.000 -84.763 :1S 002: 1S -804.518682210 Ry :2S 002: 2S -99.917516061 Ry :2PP002: 2P* -88.775822444 Ry :2P 002: 2P -86.433290575 Ry :3S 002: 3S -11.515427079 Ry :3PP002: 3P* -7.842960084 Ry :3P 002: 3P -7.528712580 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.845 0.000 0.000 44.845 :1S 003: 1S -91.802748579 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057477 0.000000 14883.185297 14889.242774 :RTO002: 2 27.389448 0.000000 31233.461412 31260.850860 :RTO003: 3 71.060653 0.000000 1081.933438 1152.994091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5241215 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229955 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5263845 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351147 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233698 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007648 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003548 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001497 :DIS : CHARGE DISTANCE ( 0.0007648 for atom 1 spin 1) 0.0004231 :BIG check (qbig,qrms,qtot) 0.255D-03 0.350D-03 0.423D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42231 DISTAN 0.0002498 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002113 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 1.3569 Expected 0.9401 Next 0.6083 All 1.4320 :INFO : Bounds 0.743D-01 0.200D+00 0.164D+00 0.743D-01 :DIRM : MEMORY 8/8 RESCALE 4.676 RED 1.357 PRED 0.940 NEXT 0.608 :INFO : DMIXM and Projections 0.743D-01 0.608D+00 :DIRP : |BROYD|= 0.167D-03 |PRATT|= 0.370D-03 ANGLE= 47.4 DEGREES :DIRB : |BROYD|= 0.543D-03 |PRATT|= 0.857D-03 ANGLE= 68.4 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5264359 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233520 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783212 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433668 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.377 0.000 0.000 16.377 partial forces :FOR003: 3.ATOM 89.589 0.000 0.000 -89.589 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.377 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.589 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.377000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.589000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE391:391. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42255E+00 :EFG001: EFG = 0.19003 *10**21 V / m**2 V20 TOT/SRF= 0.16457 0.02212 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09502 0.00000 0.00000 -0.09502 0.00000 0.00000 0.00000 -0.09502 0.00000 0.00000 -0.09502 0.00000 0.00000 0.00000 0.19003 0.00000 0.00000 0.19003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.14326 *10**21 V / m**2 V20 TOT/SRF= -1.85612 -0.01044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07163 0.00000 0.00000 1.07163 0.00000 0.00000 0.00000 1.07163 0.00000 0.00000 1.07163 0.00000 0.00000 0.00000 -2.14326 0.00000 0.00000 -2.14326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43272E+00 :EFG003: EFG = -1.11783 *10**21 V / m**2 V20 TOT/SRF= -0.96807 -0.02379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55891 0.00000 0.00000 0.55891 0.00000 0.00000 0.00000 0.55891 0.00000 0.00000 0.55891 0.00000 0.00000 0.00000 -1.11783 0.00000 0.00000 -1.11783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.368 0.000 0.000 101.368 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.478 0.000 0.000 -134.478 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234715E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234715E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881650E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881650E-02 :DEN : DENSITY INTEGRALS = -6085.477252 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52134 -0.45873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02789 0.52134 -0.54923 v5,v5c,v5x -1.21348 -0.45873 -0.75475 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00104 0.69801 -0.69697 v5,v5c,v5x 0.00104 0.69801 -0.69697 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993089 -5.0992742 -3.4992073 -3.4992073 -3.4931070 :EIG00006: -3.4931070 -3.4915962 -3.4902597 -2.6570690 -2.6570690 :EIG00011: -2.6568500 -2.6568500 -2.6545626 -2.6542693 -1.2933755 :EIG00016: -1.2931911 -1.2927028 -1.2924309 -1.2921923 -1.2921923 :EIG00021: -1.2918474 -1.2918474 -1.2912791 -1.2912228 -0.3411468 :EIG00026: -0.1912969 0.0510891 0.1608549 0.2200774 0.2200774 :EIG00031: 0.2371265 0.3191610 0.3272022 0.3272022 0.3353151 :EIG00036: 0.3943825 0.4075053 0.4075053 0.4364962 0.5386183 :EIG00041: 0.6562374 0.6799727 0.6799727 0.7233347 0.7359246 :EIG00046: 0.8017875 0.8206065 0.8206065 0.9998179 1.0035939 :EIG00051: 1.0964838 1.1740864 1.1740864 1.2265213 1.2308593 :EIG00056: 1.3162403 1.3192459 1.3192459 1.5212989 1.5212989 :EIG00061: 1.5232546 1.5232546 1.5712880 1.6142894 1.6515185 :EIG00066: 1.6515185 1.6727393 1.7213604 1.7273251 1.8538847 :EIG00071: 1.9641664 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182098 0.244389 2.00000000 :BAN00031: 31 0.222567 0.269340 2.00000000 :BAN00032: 32 0.236028 0.334711 2.00000000 :BAN00033: 33 0.265768 0.334711 2.00000000 :BAN00034: 34 0.273948 0.348778 2.00000000 :BAN00035: 35 0.288429 0.376790 2.00000000 :BAN00036: 36 0.299172 0.394387 1.93055775 :BAN00037: 37 0.339346 0.423152 1.89530271 :BAN00038: 38 0.339802 0.429885 1.86854154 :BAN00039: 39 0.370097 0.524545 0.19904491 :BAN00040: 40 0.370660 0.554748 0.10655308 :BAN00041: 41 0.440428 0.662211 0.00000000 :BAN00042: 42 0.440463 0.680000 0.00000000 :BAN00043: 43 0.601732 0.820732 0.00000000 :BAN00044: 44 0.605908 0.839704 0.00000000 :BAN00045: 45 0.631780 0.911876 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88828 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235340 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2517 0.0254 2.1567 4.3516 0.0000 1.3152 1.2584 1.2126 2.4656 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0939 -3.4388 0.0153 -0.4976 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.1786 0.4144 0.2126 6.2364 0.3254 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.244190 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124194 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6437 -0.2155 0.0732 -0.2034 9.9193 -1.2920 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3586 0.1381 1.0599 0.2169 0.0580 0.3050 0.0091 0.3234 :VZZ002: EFG INSIDE SPHERE 2 = -2.157185 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878402 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1335 -4.7925 6.0413 -2.6363 0.0088 -0.2608 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2434 0.1887 0.3354 0.2221 0.0985 0.2565 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.114095 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.291587068 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3105921159 = 26.1800607194 sum_i Sigma_oo(i)*n(i)/2= 81.9580866267 *n/2= 81.9812699016 :EORB -0.686577031094 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396453521 Ry :2S 001: 2S -59.322760382 Ry :2PP001: 2P* -51.024794982 Ry :2P 001: 2P -50.107386662 Ry :3S 001: 3S -5.988545474 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.887 0.000 0.000 -84.887 :1S 002: 1S -804.518690155 Ry :2S 002: 2S -99.917523235 Ry :2PP002: 2P* -88.775829699 Ry :2P 002: 2P -86.433297819 Ry :3S 002: 3S -11.515434384 Ry :3PP002: 3P* -7.842967366 Ry :3P 002: 3P -7.528719861 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.853 0.000 0.000 44.853 :1S 003: 1S -91.802757785 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057388 0.000000 14883.185432 14889.242820 :RTO002: 2 27.389530 0.000000 31233.461024 31260.850553 :RTO003: 3 71.060831 0.000000 1081.933466 1152.994297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240615 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229915 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5264359 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233520 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783212 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006592 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003400 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001537 :DIS : CHARGE DISTANCE ( 0.0006592 for atom 1 spin 1) 0.0003843 :BIG check (qbig,qrms,qtot) 0.220D-03 0.309D-03 0.384D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42227 DISTAN 0.0002432 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0001973 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 0.9538 Expected 0.6083 Next 0.5994 All 0.9403 :INFO : Bounds 0.790D-01 0.200D+00 0.167D+00 0.790D-01 :DIRM : MEMORY 8/8 RESCALE 4.274 RED 0.954 PRED 0.608 NEXT 0.599 :INFO : DMIXM and Projections 0.790D-01 0.599D+00 :DIRP : |BROYD|= 0.390D-03 |PRATT|= 0.350D-03 ANGLE= 137.0 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.844D-03 ANGLE= 132.3 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5263325 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351096 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233945 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783297 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433679 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.481 0.000 0.000 16.481 partial forces :FOR003: 3.ATOM 89.625 0.000 0.000 -89.625 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.481 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.625 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.481000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.625000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE392:392. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42249E+00 :EFG001: EFG = 0.19506 *10**21 V / m**2 V20 TOT/SRF= 0.16893 0.02205 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09753 0.00000 0.00000 -0.09753 0.00000 0.00000 0.00000 -0.09753 0.00000 0.00000 -0.09753 0.00000 0.00000 0.00000 0.19506 0.00000 0.00000 0.19506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.14190 *10**21 V / m**2 V20 TOT/SRF= -1.85494 -0.01043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07095 0.00000 0.00000 1.07095 0.00000 0.00000 0.00000 1.07095 0.00000 0.00000 1.07095 0.00000 0.00000 0.00000 -2.14190 0.00000 0.00000 -2.14190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43273E+00 :EFG003: EFG = -1.11779 *10**21 V / m**2 V20 TOT/SRF= -0.96804 -0.02376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55890 0.00000 0.00000 0.55890 0.00000 0.00000 0.00000 0.55890 0.00000 0.00000 0.55890 0.00000 0.00000 0.00000 -1.11779 0.00000 0.00000 -1.11779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.394 0.000 0.000 100.394 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.214 0.000 0.000 -134.214 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120520E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120520E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235530E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235530E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881658E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881658E-02 :DEN : DENSITY INTEGRALS = -6085.480094 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52138 -0.45876 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02785 0.52138 -0.54924 v5,v5c,v5x -1.21350 -0.45876 -0.75474 :VZERY:v0,v0c,v0x -0.70618 0.00000 -0.70618 v5,v5c,v5x -0.70618 0.00000 -0.70618 :VZERX:v0,v0c,v0x 0.00104 0.69800 -0.69696 v5,v5c,v5x 0.00104 0.69800 -0.69696 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992866 -5.0992519 -3.4991699 -3.4991699 -3.4930692 :EIG00006: -3.4930692 -3.4916047 -3.4902682 -2.6570458 -2.6570458 :EIG00011: -2.6568267 -2.6568267 -2.6545406 -2.6542474 -1.2933615 :EIG00016: -1.2931771 -1.2926892 -1.2924173 -1.2921793 -1.2921793 :EIG00021: -1.2918344 -1.2918344 -1.2912662 -1.2912098 -0.3411537 :EIG00026: -0.1912964 0.0510899 0.1608535 0.2200720 0.2200720 :EIG00031: 0.2371411 0.3191610 0.3272006 0.3272006 0.3353108 :EIG00036: 0.3944132 0.4075024 0.4075024 0.4365292 0.5386326 :EIG00041: 0.6562345 0.6799839 0.6799839 0.7233420 0.7359349 :EIG00046: 0.8017862 0.8206142 0.8206142 0.9998209 1.0036004 :EIG00051: 1.0964860 1.1740768 1.1740768 1.2265376 1.2308702 :EIG00056: 1.3162392 1.3192514 1.3192514 1.5212951 1.5212951 :EIG00061: 1.5232680 1.5232680 1.5712945 1.6142701 1.6515238 :EIG00066: 1.6515238 1.6727427 1.7213652 1.7273094 1.8538908 :EIG00071: 1.9641741 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182088 0.244392 2.00000000 :BAN00031: 31 0.222566 0.269341 2.00000000 :BAN00032: 32 0.236015 0.334710 2.00000000 :BAN00033: 33 0.265761 0.334710 2.00000000 :BAN00034: 34 0.273950 0.348776 2.00000000 :BAN00035: 35 0.288431 0.376783 2.00000000 :BAN00036: 36 0.299186 0.394417 1.93057409 :BAN00037: 37 0.339350 0.423144 1.89527314 :BAN00038: 38 0.339812 0.429876 1.86846210 :BAN00039: 39 0.370099 0.524554 0.19912161 :BAN00040: 40 0.370662 0.554757 0.10657626 :BAN00041: 41 0.440443 0.662209 0.00000000 :BAN00042: 42 0.440479 0.680012 0.00000000 :BAN00043: 43 0.601742 0.820742 0.00000000 :BAN00044: 44 0.605920 0.839708 0.00000000 :BAN00045: 45 0.631795 0.911879 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88830 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235316 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2516 0.0254 2.1567 4.3516 0.0000 1.3152 1.2582 1.2125 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0939 -3.4388 0.0153 -0.4976 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.1786 0.4144 0.2126 6.2363 0.3254 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.230073 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6437 -0.2156 0.0732 -0.2034 9.9193 -1.2920 0.0002 -2.0337 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3586 0.1381 1.0599 0.2169 0.0580 0.3050 0.0091 0.3234 :VZZ002: EFG INSIDE SPHERE 2 = -2.157223 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878391 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1335 -4.7925 6.0413 -2.6363 0.0088 -0.2608 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2434 0.1887 0.3354 0.2221 0.0985 0.2565 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.114090 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.290638609 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3105921159 = 26.1800607194 sum_i Sigma_oo(i)*n(i)/2= 81.9580866267 *n/2= 81.9812699016 :EORB -0.686577031094 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396397143 Ry :2S 001: 2S -59.322698442 Ry :2PP001: 2P* -51.024733056 Ry :2P 001: 2P -50.107324746 Ry :3S 001: 3S -5.988519590 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.331 0.000 0.000 -84.331 :1S 002: 1S -804.518678672 Ry :2S 002: 2S -99.917512709 Ry :2PP002: 2P* -88.775819159 Ry :2P 002: 2P -86.433287283 Ry :3S 002: 3S -11.515420552 Ry :3PP002: 3P* -7.842953528 Ry :3P 002: 3P -7.528705965 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.802 0.000 0.000 44.802 :1S 003: 1S -91.802720479 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057714 0.000000 14883.184775 14889.242489 :RTO002: 2 27.389326 0.000000 31233.461718 31260.851044 :RTO003: 3 71.059884 0.000000 1081.933405 1152.993289 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5241346 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783912 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5263325 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351096 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233945 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783297 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009314 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003827 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001253 :DIS : CHARGE DISTANCE ( 0.0009314 for atom 1 spin 1) 0.0004798 :BIG check (qbig,qrms,qtot) 0.310D-03 0.414D-03 0.480D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42237 DISTAN 0.0002657 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002417 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 1.1607 Expected 0.5994 Next 0.4893 All 1.2056 :INFO : Bounds 0.655D-01 0.200D+00 0.204D+00 0.655D-01 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 1.161 PRED 0.599 NEXT 0.489 :INFO : DMIXM and Projections 0.655D-01 0.489D+00 :DIRP : |BROYD|= 0.865D-04 |PRATT|= 0.297D-03 ANGLE= 170.0 DEGREES :DIRB : |BROYD|= 0.228D-03 |PRATT|= 0.835D-03 ANGLE= 152.4 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5263134 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351107 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234031 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433667 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.063 0.000 0.000 16.063 partial forces :FOR003: 3.ATOM 89.412 0.000 0.000 -89.412 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.063 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.412 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.063000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.412000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE393:393. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42248E+00 :EFG001: EFG = 0.19339 *10**21 V / m**2 V20 TOT/SRF= 0.16748 0.02203 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09670 0.00000 0.00000 -0.09670 0.00000 0.00000 0.00000 -0.09670 0.00000 0.00000 -0.09670 0.00000 0.00000 0.00000 0.19339 0.00000 0.00000 0.19339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.14182 *10**21 V / m**2 V20 TOT/SRF= -1.85487 -0.01043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07091 0.00000 0.00000 1.07091 0.00000 0.00000 0.00000 1.07091 0.00000 0.00000 1.07091 0.00000 0.00000 0.00000 -2.14182 0.00000 0.00000 -2.14182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43273E+00 :EFG003: EFG = -1.11780 *10**21 V / m**2 V20 TOT/SRF= -0.96804 -0.02375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55890 0.00000 0.00000 0.55890 0.00000 0.00000 0.00000 0.55890 0.00000 0.00000 0.55890 0.00000 0.00000 0.00000 -1.11780 0.00000 0.00000 -1.11780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.241 0.000 0.000 100.241 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.178 0.000 0.000 -134.178 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120358E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235529E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235529E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881651E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881651E-02 :DEN : DENSITY INTEGRALS = -6085.480427 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45877 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02785 0.52139 -0.54924 v5,v5c,v5x -1.21351 -0.45877 -0.75474 :VZERY:v0,v0c,v0x -0.70618 0.00000 -0.70618 v5,v5c,v5x -0.70618 0.00000 -0.70618 :VZERX:v0,v0c,v0x 0.00104 0.69799 -0.69696 v5,v5c,v5x 0.00104 0.69799 -0.69696 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992872 -5.0992524 -3.4991710 -3.4991710 -3.4930703 :EIG00006: -3.4930703 -3.4916055 -3.4902690 -2.6570465 -2.6570465 :EIG00011: -2.6568274 -2.6568274 -2.6545416 -2.6542483 -1.2933553 :EIG00016: -1.2931709 -1.2926831 -1.2924112 -1.2921734 -1.2921734 :EIG00021: -1.2918285 -1.2918285 -1.2912603 -1.2912039 -0.3411544 :EIG00026: -0.1912956 0.0510892 0.1608495 0.2200701 0.2200701 :EIG00031: 0.2371377 0.3191608 0.3271994 0.3271994 0.3353103 :EIG00036: 0.3944110 0.4075011 0.4075011 0.4365274 0.5386348 :EIG00041: 0.6562342 0.6799855 0.6799855 0.7233433 0.7359338 :EIG00046: 0.8017873 0.8206144 0.8206144 0.9998209 1.0035997 :EIG00051: 1.0964861 1.1740750 1.1740750 1.2265400 1.2308717 :EIG00056: 1.3162396 1.3192522 1.3192522 1.5212939 1.5212939 :EIG00061: 1.5232694 1.5232694 1.5712952 1.6142664 1.6515239 :EIG00066: 1.6515239 1.6727437 1.7213641 1.7273071 1.8538908 :EIG00071: 1.9641751 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182084 0.244391 2.00000000 :BAN00031: 31 0.222565 0.269339 2.00000000 :BAN00032: 32 0.236012 0.334708 2.00000000 :BAN00033: 33 0.265758 0.334708 2.00000000 :BAN00034: 34 0.273948 0.348774 2.00000000 :BAN00035: 35 0.288429 0.376781 2.00000000 :BAN00036: 36 0.299187 0.394415 1.93057317 :BAN00037: 37 0.339348 0.423142 1.89527608 :BAN00038: 38 0.339810 0.429874 1.86846693 :BAN00039: 39 0.370097 0.524554 0.19911082 :BAN00040: 40 0.370660 0.554757 0.10657300 :BAN00041: 41 0.440443 0.662209 0.00000000 :BAN00042: 42 0.440479 0.680013 0.00000000 :BAN00043: 43 0.601742 0.820744 0.00000000 :BAN00044: 44 0.605921 0.839708 0.00000000 :BAN00045: 45 0.631795 0.911878 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88830 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235338 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2517 0.0254 2.1567 4.3516 0.0000 1.3152 1.2583 1.2125 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0939 -3.4388 0.0153 -0.4976 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.1786 0.4144 0.2126 6.2364 0.3254 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.230139 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6437 -0.2156 0.0732 -0.2034 9.9193 -1.2920 0.0002 -2.0336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3586 0.1381 1.0599 0.2169 0.0580 0.3050 0.0091 0.3234 :VZZ002: EFG INSIDE SPHERE 2 = -2.157290 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878387 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1335 -4.7925 6.0413 -2.6363 0.0088 -0.2608 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2434 0.1887 0.3354 0.2221 0.0985 0.2565 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.114081 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.290579284 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3105921159 = 26.1800607194 sum_i Sigma_oo(i)*n(i)/2= 81.9580866267 *n/2= 81.9812699016 :EORB -0.686577031094 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396397864 Ry :2S 001: 2S -59.322697339 Ry :2PP001: 2P* -51.024732134 Ry :2P 001: 2P -50.107323807 Ry :3S 001: 3S -5.988520268 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.243 0.000 0.000 -84.243 :1S 002: 1S -804.518669627 Ry :2S 002: 2S -99.917504415 Ry :2PP002: 2P* -88.775810735 Ry :2P 002: 2P -86.433278876 Ry :3S 002: 3S -11.515414113 Ry :3PP002: 3P* -7.842947147 Ry :3P 002: 3P -7.528699627 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.793 0.000 0.000 44.793 :1S 003: 1S -91.802723936 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057759 0.000000 14883.184765 14889.242524 :RTO002: 2 27.389242 0.000000 31233.461863 31260.851105 :RTO003: 3 71.059910 0.000000 1081.933403 1152.993314 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5241199 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783870 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5263134 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351107 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234031 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009448 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003966 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001263 :DIS : CHARGE DISTANCE ( 0.0009448 for atom 1 spin 1) 0.0004892 :BIG check (qbig,qrms,qtot) 0.315D-03 0.421D-03 0.489D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42239 DISTAN 0.0002720 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002459 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 1.0206 Expected 0.4893 Next 0.2836 All 1.0182 :INFO : Bounds 0.644D-01 0.200D+00 0.353D+00 0.644D-01 :DIRM : MEMORY 8/8 RESCALE 3.771 RED 1.021 PRED 0.489 NEXT 0.284 :INFO : DMIXM and Projections 0.644D-01 0.284D+00 :DIRP : |BROYD|= 0.194D-02 |PRATT|= 0.281D-03 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.435D-02 |PRATT|= 0.829D-03 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5268883 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350111 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231959 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.998 0.000 0.000 15.998 partial forces :FOR003: 3.ATOM 89.385 0.000 0.000 -89.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.998 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.998000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.385000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE394:394. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42261E+00 :EFG001: EFG = 0.23246 *10**21 V / m**2 V20 TOT/SRF= 0.20132 0.02239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11623 0.00000 0.00000 -0.11623 0.00000 0.00000 0.00000 -0.11623 0.00000 0.00000 -0.11623 0.00000 0.00000 0.00000 0.23246 0.00000 0.00000 0.23246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24282E+00 :EFG002: EFG = -2.15018 *10**21 V / m**2 V20 TOT/SRF= -1.86211 -0.01057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07509 0.00000 0.00000 1.07509 0.00000 0.00000 0.00000 1.07509 0.00000 0.00000 1.07509 0.00000 0.00000 0.00000 -2.15018 0.00000 0.00000 -2.15018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43274E+00 :EFG003: EFG = -1.11856 *10**21 V / m**2 V20 TOT/SRF= -0.96870 -0.02391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55928 0.00000 0.00000 0.55928 0.00000 0.00000 0.00000 0.55928 0.00000 0.00000 0.55928 0.00000 0.00000 0.00000 -1.11856 0.00000 0.00000 -1.11856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.350 0.000 0.000 102.350 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.522 0.000 0.000 -134.522 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124696E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124696E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234554E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234554E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882060E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882060E-02 :DEN : DENSITY INTEGRALS = -6085.470747 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52135 -0.45869 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02790 0.52135 -0.54924 v5,v5c,v5x -1.21342 -0.45869 -0.75474 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00106 0.69807 -0.69702 v5,v5c,v5x 0.00106 0.69807 -0.69702 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992330 -5.0991983 -3.4992244 -3.4992244 -3.4931246 :EIG00006: -3.4931246 -3.4916293 -3.4902929 -2.6569908 -2.6569908 :EIG00011: -2.6567717 -2.6567717 -2.6544795 -2.6541862 -1.2935030 :EIG00016: -1.2933186 -1.2928281 -1.2925563 -1.2923119 -1.2923119 :EIG00021: -1.2919670 -1.2919670 -1.2913975 -1.2913411 -0.3411493 :EIG00026: -0.1913209 0.0511049 0.1608819 0.2200666 0.2200666 :EIG00031: 0.2371380 0.3191371 0.3271875 0.3271875 0.3352844 :EIG00036: 0.3943796 0.4075025 0.4075025 0.4364878 0.5386103 :EIG00041: 0.6562411 0.6799402 0.6799402 0.7233186 0.7359280 :EIG00046: 0.8017647 0.8206210 0.8206210 0.9998223 1.0036246 :EIG00051: 1.0964860 1.1741050 1.1741050 1.2265066 1.2308574 :EIG00056: 1.3162306 1.3192362 1.3192362 1.5213195 1.5213195 :EIG00061: 1.5232554 1.5232554 1.5712910 1.6143274 1.6515254 :EIG00066: 1.6515254 1.6727292 1.7213723 1.7273498 1.8539073 :EIG00071: 1.9641569 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182125 0.244383 2.00000000 :BAN00031: 31 0.222554 0.269336 2.00000000 :BAN00032: 32 0.236049 0.334696 2.00000000 :BAN00033: 33 0.265781 0.334696 2.00000000 :BAN00034: 34 0.273941 0.348757 2.00000000 :BAN00035: 35 0.288422 0.376782 2.00000000 :BAN00036: 36 0.299158 0.394384 1.93055298 :BAN00037: 37 0.339341 0.423153 1.89527749 :BAN00038: 38 0.339800 0.429889 1.86849529 :BAN00039: 39 0.370080 0.524528 0.19913274 :BAN00040: 40 0.370643 0.554747 0.10654150 :BAN00041: 41 0.440407 0.662214 0.00000000 :BAN00042: 42 0.440443 0.679968 0.00000000 :BAN00043: 43 0.601729 0.820719 0.00000000 :BAN00044: 44 0.605902 0.839707 0.00000000 :BAN00045: 45 0.631781 0.911875 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88828 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5082 6.2518 0.0254 2.1567 4.3516 0.0000 1.3152 1.2583 1.2126 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0939 -3.4389 0.0153 -0.4976 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.1786 0.4143 0.2126 6.2365 0.3254 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.238607 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124309 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6438 -0.2156 0.0733 -0.2034 9.9193 -1.2921 0.0002 -2.0340 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3586 0.1381 1.0599 0.2169 0.0580 0.3050 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.155576 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878345 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1335 -4.7925 6.0413 -2.6362 0.0088 -0.2608 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2434 0.1887 0.3354 0.2221 0.0985 0.2565 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.114082 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.293188703 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3105921159 = 26.1800607194 sum_i Sigma_oo(i)*n(i)/2= 81.9580866267 *n/2= 81.9812699016 :EORB -0.686577031094 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396401612 Ry :2S 001: 2S -59.322761206 Ry :2PP001: 2P* -51.024789166 Ry :2P 001: 2P -50.107381454 Ry :3S 001: 3S -5.988571009 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.420 0.000 0.000 -85.420 :1S 002: 1S -804.518883143 Ry :2S 002: 2S -99.917699973 Ry :2PP002: 2P* -88.776009341 Ry :2P 002: 2P -86.433477073 Ry :3S 002: 3S -11.515566449 Ry :3PP002: 3P* -7.843098108 Ry :3P 002: 3P -7.528849595 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.900 0.000 0.000 44.900 :1S 003: 1S -91.802597570 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057037 0.000000 14883.184419 14889.241456 :RTO002: 2 27.390885 0.000000 31233.457166 31260.848051 :RTO003: 3 71.057465 0.000000 1081.933491 1152.990956 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5238763 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347448 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231070 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5268883 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350111 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231959 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003666 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001662 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001359 :DIS : CHARGE DISTANCE ( 0.0003666 for atom 1 spin 1) 0.0002229 :BIG check (qbig,qrms,qtot) 0.122D-03 0.173D-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 5.42188 DISTAN 0.0001381 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001209 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 0.4997 Expected 0.2836 Next 0.5281 All 0.4933 :INFO : Bounds 0.129D+00 0.200D+00 0.189D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 3.569 RED 0.500 PRED 0.284 NEXT 0.528 :INFO : DMIXM and Projections 0.129D+00 0.528D+00 :DIRP : |BROYD|= 0.333D-03 |PRATT|= 0.270D-03 ANGLE= 20.7 DEGREES :DIRB : |BROYD|= 0.709D-03 |PRATT|= 0.813D-03 ANGLE= 44.2 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5269658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349802 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231867 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433688 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.930 0.000 0.000 16.930 partial forces :FOR003: 3.ATOM 89.622 0.000 0.000 -89.622 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.930 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.622 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.930000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.622000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE395:395. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42260E+00 :EFG001: EFG = 0.24209 *10**21 V / m**2 V20 TOT/SRF= 0.20966 0.02241 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12104 0.00000 0.00000 -0.12104 0.00000 0.00000 0.00000 -0.12104 0.00000 0.00000 -0.12104 0.00000 0.00000 0.00000 0.24209 0.00000 0.00000 0.24209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.15141 *10**21 V / m**2 V20 TOT/SRF= -1.86318 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07571 0.00000 0.00000 1.07571 0.00000 0.00000 0.00000 1.07571 0.00000 0.00000 1.07571 0.00000 0.00000 0.00000 -2.15141 0.00000 0.00000 -2.15141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43275E+00 :EFG003: EFG = -1.11873 *10**21 V / m**2 V20 TOT/SRF= -0.96885 -0.02392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55936 0.00000 0.00000 0.55936 0.00000 0.00000 0.00000 0.55936 0.00000 0.00000 0.55936 0.00000 0.00000 0.00000 -1.11873 0.00000 0.00000 -1.11873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.129 0.000 0.000 102.129 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.425 0.000 0.000 -134.425 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125583E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125583E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234850E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234850E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882199E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882199E-02 :DEN : DENSITY INTEGRALS = -6085.470912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52136 -0.45870 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52136 -0.54925 v5,v5c,v5x -1.21343 -0.45870 -0.75473 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00106 0.69808 -0.69703 v5,v5c,v5x 0.00106 0.69808 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992309 -5.0991962 -3.4992310 -3.4992310 -3.4931313 :EIG00006: -3.4931313 -3.4916409 -3.4903046 -2.6569893 -2.6569893 :EIG00011: -2.6567702 -2.6567702 -2.6544777 -2.6541844 -1.2935026 :EIG00016: -1.2933182 -1.2928273 -1.2925554 -1.2923104 -1.2923104 :EIG00021: -1.2919656 -1.2919656 -1.2913959 -1.2913395 -0.3411498 :EIG00026: -0.1913216 0.0511083 0.1608783 0.2200591 0.2200591 :EIG00031: 0.2371320 0.3191296 0.3271812 0.3271812 0.3352738 :EIG00036: 0.3943735 0.4074989 0.4074989 0.4364811 0.5386166 :EIG00041: 0.6562438 0.6799385 0.6799385 0.7233185 0.7359275 :EIG00046: 0.8017626 0.8206263 0.8206263 0.9998240 1.0036307 :EIG00051: 1.0964867 1.1741048 1.1741048 1.2265110 1.2308639 :EIG00056: 1.3162312 1.3192379 1.3192379 1.5213218 1.5213218 :EIG00061: 1.5232608 1.5232608 1.5712958 1.6143282 1.6515284 :EIG00066: 1.6515284 1.6727296 1.7213736 1.7273503 1.8539134 :EIG00071: 1.9641571 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182123 0.244378 2.00000000 :BAN00031: 31 0.222549 0.269329 2.00000000 :BAN00032: 32 0.236046 0.334688 2.00000000 :BAN00033: 33 0.265777 0.334688 2.00000000 :BAN00034: 34 0.273935 0.348747 2.00000000 :BAN00035: 35 0.288414 0.376777 2.00000000 :BAN00036: 36 0.299159 0.394378 1.93055208 :BAN00037: 37 0.339332 0.423149 1.89528395 :BAN00038: 38 0.339792 0.429885 1.86850148 :BAN00039: 39 0.370071 0.524527 0.19913186 :BAN00040: 40 0.370633 0.554750 0.10653063 :BAN00041: 41 0.440401 0.662217 0.00000000 :BAN00042: 42 0.440437 0.679966 0.00000000 :BAN00043: 43 0.601730 0.820722 0.00000000 :BAN00044: 44 0.605903 0.839710 0.00000000 :BAN00045: 45 0.631783 0.911876 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88827 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5082 6.2519 0.0254 2.1567 4.3516 0.0000 1.3153 1.2583 1.2126 2.4658 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0939 -3.4389 0.0153 -0.4976 0.0044 -0.6599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.1786 0.4143 0.2126 6.2366 0.3254 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.236930 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124295 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3879 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6438 -0.2156 0.0733 -0.2034 9.9193 -1.2921 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3586 0.1381 1.0599 0.2169 0.0580 0.3050 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.155353 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878320 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1335 -4.7925 6.0413 -2.6362 0.0088 -0.2608 0.0015 -0.4332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2433 0.1887 0.3353 0.2221 0.0985 0.2565 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.114055 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.293354133 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3105921159 = 26.1800607194 sum_i Sigma_oo(i)*n(i)/2= 81.9580866267 *n/2= 81.9812699016 :EORB -0.686577031094 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396382611 Ry :2S 001: 2S -59.322753129 Ry :2PP001: 2P* -51.024779520 Ry :2P 001: 2P -50.107371955 Ry :3S 001: 3S -5.988579007 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.284 0.000 0.000 -85.284 :1S 002: 1S -804.518874846 Ry :2S 002: 2S -99.917693271 Ry :2PP002: 2P* -88.776002297 Ry :2P 002: 2P -86.433470069 Ry :3S 002: 3S -11.515565196 Ry :3PP002: 3P* -7.843096883 Ry :3P 002: 3P -7.528848460 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.892 0.000 0.000 44.892 :1S 003: 1S -91.802608178 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057089 0.000000 14883.184003 14889.241092 :RTO002: 2 27.390847 0.000000 31233.455843 31260.846690 :RTO003: 3 71.057389 0.000000 1081.933569 1152.990958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5237850 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348295 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783202 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5269658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349802 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231867 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001478 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001202 :DIS : CHARGE DISTANCE ( 0.0003173 for atom 1 spin 1) 0.0001951 :BIG check (qbig,qrms,qtot) 0.106D-03 0.151D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42184 DISTAN 0.0001183 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0001066 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 0.8695 Expected 0.5281 Next 0.2476 All 0.8795 :INFO : Bounds 0.146D+00 0.200D+00 0.404D+00 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 3.402 RED 0.870 PRED 0.528 NEXT 0.248 :INFO : DMIXM and Projections 0.146D+00 0.248D+00 :DIRP : |BROYD|= 0.121D-02 |PRATT|= 0.251D-03 ANGLE= 14.9 DEGREES :DIRB : |BROYD|= 0.295D-02 |PRATT|= 0.809D-03 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5272579 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231257 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433707 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.845 0.000 0.000 16.845 partial forces :FOR003: 3.ATOM 89.533 0.000 0.000 -89.533 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.845 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.533 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.845000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.533000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE396:396. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.27158 *10**21 V / m**2 V20 TOT/SRF= 0.23519 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13579 0.00000 0.00000 -0.13579 0.00000 0.00000 0.00000 -0.13579 0.00000 0.00000 -0.13579 0.00000 0.00000 0.00000 0.27158 0.00000 0.00000 0.27158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15488 *10**21 V / m**2 V20 TOT/SRF= -1.86618 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07744 0.00000 0.00000 1.07744 0.00000 0.00000 0.00000 1.07744 0.00000 0.00000 1.07744 0.00000 0.00000 0.00000 -2.15488 0.00000 0.00000 -2.15488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11907 *10**21 V / m**2 V20 TOT/SRF= -0.96914 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55954 0.00000 0.00000 0.55954 0.00000 0.00000 0.00000 0.55954 0.00000 0.00000 0.55954 0.00000 0.00000 0.00000 -1.11907 0.00000 0.00000 -1.11907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.536 0.000 0.000 102.536 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.439 0.000 0.000 -134.439 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128888E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235743E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235743E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882621E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882621E-02 :DEN : DENSITY INTEGRALS = -6085.471221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52136 -0.45870 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02789 0.52136 -0.54925 v5,v5c,v5x -1.21340 -0.45870 -0.75471 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69813 -0.69706 v5,v5c,v5x 0.00107 0.69813 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992507 -5.0992160 -3.4992366 -3.4992366 -3.4931370 :EIG00006: -3.4931370 -3.4916375 -3.4903012 -2.6570112 -2.6570112 :EIG00011: -2.6567921 -2.6567921 -2.6544979 -2.6542046 -1.2935114 :EIG00016: -1.2933271 -1.2928345 -1.2925626 -1.2923157 -1.2923157 :EIG00021: -1.2919709 -1.2919709 -1.2914012 -1.2913448 -0.3411417 :EIG00026: -0.1913216 0.0511204 0.1608946 0.2200641 0.2200641 :EIG00031: 0.2371390 0.3191270 0.3271847 0.3271847 0.3352691 :EIG00036: 0.3943727 0.4075058 0.4075058 0.4364767 0.5386192 :EIG00041: 0.6562560 0.6799335 0.6799335 0.7233155 0.7359347 :EIG00046: 0.8017575 0.8206353 0.8206353 0.9998301 1.0036458 :EIG00051: 1.0964902 1.1741162 1.1741162 1.2265079 1.2308711 :EIG00056: 1.3162339 1.3192407 1.3192407 1.5213342 1.5213342 :EIG00061: 1.5232636 1.5232636 1.5713049 1.6143545 1.6515362 :EIG00066: 1.6515362 1.6727285 1.7213845 1.7273689 1.8539251 :EIG00071: 1.9641537 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182141 0.244382 2.00000000 :BAN00031: 31 0.222551 0.269333 2.00000000 :BAN00032: 32 0.236063 0.334692 2.00000000 :BAN00033: 33 0.265790 0.334692 2.00000000 :BAN00034: 34 0.273939 0.348748 2.00000000 :BAN00035: 35 0.288418 0.376782 2.00000000 :BAN00036: 36 0.299160 0.394377 1.93054719 :BAN00037: 37 0.339337 0.423158 1.89528397 :BAN00038: 38 0.339796 0.429895 1.86850676 :BAN00039: 39 0.370074 0.524526 0.19914029 :BAN00040: 40 0.370637 0.554756 0.10652179 :BAN00041: 41 0.440397 0.662229 0.00000000 :BAN00042: 42 0.440433 0.679961 0.00000000 :BAN00043: 43 0.601734 0.820722 0.00000000 :BAN00044: 44 0.605906 0.839716 0.00000000 :BAN00045: 45 0.631784 0.911883 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88827 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5082 6.2520 0.0254 2.1567 4.3515 0.0000 1.3153 1.2583 1.2126 2.4658 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0939 -3.4389 0.0153 -0.4976 0.0044 -0.6598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.1786 0.4143 0.2126 6.2367 0.3254 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.239820 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124316 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7453 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6438 -0.2156 0.0733 -0.2034 9.9193 -1.2921 0.0002 -2.0341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3586 0.1381 1.0599 0.2169 0.0580 0.3050 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.154664 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878313 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1335 -4.7925 6.0413 -2.6363 0.0088 -0.2608 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2433 0.1887 0.3353 0.2221 0.0985 0.2565 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.114076 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.293715193 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3105921159 = 26.1800607194 sum_i Sigma_oo(i)*n(i)/2= 81.9580866267 *n/2= 81.9812699016 :EORB -0.686577031094 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396314861 Ry :2S 001: 2S -59.322723884 Ry :2PP001: 2P* -51.024745198 Ry :2P 001: 2P -50.107338103 Ry :3S 001: 3S -5.988582608 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.489 0.000 0.000 -85.489 :1S 002: 1S -804.518859425 Ry :2S 002: 2S -99.917681531 Ry :2PP002: 2P* -88.775989600 Ry :2P 002: 2P -86.433457479 Ry :3S 002: 3S -11.515571815 Ry :3PP002: 3P* -7.843103580 Ry :3P 002: 3P -7.528855464 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.932 0.000 0.000 44.932 :1S 003: 1S -91.802674961 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056943 0.000000 14883.182970 14889.239913 :RTO002: 2 27.391056 0.000000 31233.451142 31260.842198 :RTO003: 3 71.058318 0.000000 1081.933851 1152.992169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5237470 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348342 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231138 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783129 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5272579 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231257 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001956 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000352 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000336 :DIS : CHARGE DISTANCE ( 0.0001956 for atom 1 spin 1) 0.0000881 :BIG check (qbig,qrms,qtot) 0.652D-04 0.823D-04 0.881D-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 5.42166 DISTAN 0.0000369 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000519 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 0.4086 Expected 0.2476 Next 0.1929 All 0.4731 :INFO : Bounds 0.293D+00 0.200D+00 0.518D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.326 RED 0.409 PRED 0.248 NEXT 0.193 :INFO : DMIXM and Projections 0.200D+00 0.193D+00 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.105D-03 ANGLE= 40.6 DEGREES :DIRB : |BROYD|= 0.413D-03 |PRATT|= 0.522D-03 ANGLE= 66.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273150 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231187 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783308 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433711 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.047 0.000 0.000 17.047 partial forces :FOR003: 3.ATOM 89.507 0.000 0.000 -89.507 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.047 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.507 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.047000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.507000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE397:397. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.27394 *10**21 V / m**2 V20 TOT/SRF= 0.23724 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13697 0.00000 0.00000 -0.13697 0.00000 0.00000 0.00000 -0.13697 0.00000 0.00000 -0.13697 0.00000 0.00000 0.00000 0.27394 0.00000 0.00000 0.27394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15689 *10**21 V / m**2 V20 TOT/SRF= -1.86792 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07845 0.00000 0.00000 1.07845 0.00000 0.00000 0.00000 1.07845 0.00000 0.00000 1.07845 0.00000 0.00000 0.00000 -2.15689 0.00000 0.00000 -2.15689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11929 *10**21 V / m**2 V20 TOT/SRF= -0.96933 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55964 0.00000 0.00000 0.55964 0.00000 0.00000 0.00000 0.55964 0.00000 0.00000 0.55964 0.00000 0.00000 0.00000 -1.11929 0.00000 0.00000 -1.11929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.403 0.000 0.000 102.403 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.380 0.000 0.000 -134.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129502E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129502E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235687E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235687E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882717E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882717E-02 :DEN : DENSITY INTEGRALS = -6085.471503 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52136 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02788 0.52136 -0.54925 v5,v5c,v5x -1.21341 -0.45871 -0.75470 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992495 -5.0992147 -3.4992460 -3.4992460 -3.4931466 :EIG00006: -3.4931466 -3.4916288 -3.4902924 -2.6570099 -2.6570099 :EIG00011: -2.6567908 -2.6567908 -2.6544966 -2.6542033 -1.2935087 :EIG00016: -1.2933244 -1.2928316 -1.2925597 -1.2923125 -1.2923125 :EIG00021: -1.2919677 -1.2919677 -1.2913980 -1.2913417 -0.3411406 :EIG00026: -0.1913201 0.0511221 0.1608889 0.2200648 0.2200648 :EIG00031: 0.2371302 0.3191310 0.3271854 0.3271854 0.3352730 :EIG00036: 0.3943617 0.4075067 0.4075067 0.4364658 0.5386226 :EIG00041: 0.6562582 0.6799352 0.6799352 0.7233187 0.7359317 :EIG00046: 0.8017608 0.8206368 0.8206368 0.9998322 1.0036476 :EIG00051: 1.0964920 1.1741172 1.1741172 1.2265100 1.2308742 :EIG00056: 1.3162357 1.3192424 1.3192424 1.5213357 1.5213357 :EIG00061: 1.5232653 1.5232653 1.5713078 1.6143565 1.6515383 :EIG00066: 1.6515383 1.6727318 1.7213841 1.7273719 1.8539279 :EIG00071: 1.9641545 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182138 0.244381 2.00000000 :BAN00031: 31 0.222552 0.269332 2.00000000 :BAN00032: 32 0.236064 0.334693 2.00000000 :BAN00033: 33 0.265790 0.334693 2.00000000 :BAN00034: 34 0.273938 0.348750 2.00000000 :BAN00035: 35 0.288417 0.376785 2.00000000 :BAN00036: 36 0.299162 0.394366 1.93054340 :BAN00037: 37 0.339334 0.423159 1.89530503 :BAN00038: 38 0.339791 0.429896 1.86854953 :BAN00039: 39 0.370075 0.524528 0.19909199 :BAN00040: 40 0.370638 0.554757 0.10651007 :BAN00041: 41 0.440396 0.662231 0.00000000 :BAN00042: 42 0.440432 0.679963 0.00000000 :BAN00043: 43 0.601735 0.820724 0.00000000 :BAN00044: 44 0.605909 0.839717 0.00000000 :BAN00045: 45 0.631784 0.911883 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88827 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235499 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5082 6.2520 0.0254 2.1567 4.3515 0.0000 1.3152 1.2584 1.2127 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0939 -3.4389 0.0153 -0.4976 0.0044 -0.6598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.1786 0.4143 0.2126 6.2367 0.3254 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.245538 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124307 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3879 0.7453 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6438 -0.2156 0.0733 -0.2034 9.9193 -1.2921 0.0002 -2.0341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3586 0.1381 1.0599 0.2169 0.0580 0.3050 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.154692 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878305 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1335 -4.7925 6.0413 -2.6363 0.0088 -0.2608 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2433 0.1887 0.3353 0.2221 0.0985 0.2565 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.114067 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.293695962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3105921159 = 26.1800607194 sum_i Sigma_oo(i)*n(i)/2= 81.9580866267 *n/2= 81.9812699016 :EORB -0.686577031094 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396305428 Ry :2S 001: 2S -59.322720057 Ry :2PP001: 2P* -51.024740593 Ry :2P 001: 2P -50.107333572 Ry :3S 001: 3S -5.988586023 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.397 0.000 0.000 -85.397 :1S 002: 1S -804.518854720 Ry :2S 002: 2S -99.917676289 Ry :2PP002: 2P* -88.775984380 Ry :2P 002: 2P -86.433452254 Ry :3S 002: 3S -11.515568623 Ry :3PP002: 3P* -7.843100444 Ry :3P 002: 3P -7.528852383 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.924 0.000 0.000 44.924 :1S 003: 1S -91.802672990 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056952 0.000000 14883.182819 14889.239771 :RTO002: 2 27.391020 0.000000 31233.450255 31260.841275 :RTO003: 3 71.058256 0.000000 1081.933883 1152.992139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5237123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348688 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231049 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783046 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273150 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231187 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783308 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001736 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000231 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000277 :DIS : CHARGE DISTANCE ( 0.0001736 for atom 1 spin 1) 0.0000748 :BIG check (qbig,qrms,qtot) 0.579D-04 0.724D-04 0.748D-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 5.42163 DISTAN 0.0000292 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000439 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 0.8192 Expected 0.1929 Next 0.1155 All 0.8448 :INFO : Bounds 0.237D+00 0.200D+00 0.866D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.262 RED 0.819 PRED 0.193 NEXT 0.116 :INFO : DMIXM and Projections 0.200D+00 0.116D+00 :DIRP : |BROYD|= 0.660D-04 |PRATT|= 0.811D-04 ANGLE= 47.2 DEGREES :DIRB : |BROYD|= 0.148D-03 |PRATT|= 0.441D-03 ANGLE= 65.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273274 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231201 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433720 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.006 0.000 0.000 17.006 partial forces :FOR003: 3.ATOM 89.456 0.000 0.000 -89.456 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.006 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.456 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.006000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.456000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE398:398. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.27554 *10**21 V / m**2 V20 TOT/SRF= 0.23862 0.02255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13777 0.00000 0.00000 -0.13777 0.00000 0.00000 0.00000 -0.13777 0.00000 0.00000 -0.13777 0.00000 0.00000 0.00000 0.27554 0.00000 0.00000 0.27554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15745 *10**21 V / m**2 V20 TOT/SRF= -1.86840 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07872 0.00000 0.00000 1.07872 0.00000 0.00000 0.00000 1.07872 0.00000 0.00000 1.07872 0.00000 0.00000 0.00000 -2.15745 0.00000 0.00000 -2.15745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11931 *10**21 V / m**2 V20 TOT/SRF= -0.96935 -0.02397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55965 0.00000 0.00000 0.55965 0.00000 0.00000 0.00000 0.55965 0.00000 0.00000 0.55965 0.00000 0.00000 0.00000 -1.11931 0.00000 0.00000 -1.11931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.350 0.000 0.000 102.350 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.364 0.000 0.000 -134.364 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129748E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129748E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235793E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235793E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882738E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882738E-02 :DEN : DENSITY INTEGRALS = -6085.471873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52136 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02789 0.52136 -0.54925 v5,v5c,v5x -1.21341 -0.45871 -0.75470 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992497 -5.0992150 -3.4992451 -3.4992451 -3.4931457 :EIG00006: -3.4931457 -3.4916233 -3.4902869 -2.6570098 -2.6570098 :EIG00011: -2.6567907 -2.6567907 -2.6544968 -2.6542035 -1.2935048 :EIG00016: -1.2933204 -1.2928276 -1.2925557 -1.2923088 -1.2923088 :EIG00021: -1.2919640 -1.2919640 -1.2913944 -1.2913380 -0.3411392 :EIG00026: -0.1913182 0.0511226 0.1608889 0.2200674 0.2200674 :EIG00031: 0.2371305 0.3191342 0.3271880 0.3271880 0.3352768 :EIG00036: 0.3943620 0.4075085 0.4075085 0.4364661 0.5386235 :EIG00041: 0.6562594 0.6799375 0.6799375 0.7233203 0.7359322 :EIG00046: 0.8017628 0.8206369 0.8206369 0.9998331 1.0036475 :EIG00051: 1.0964928 1.1741178 1.1741178 1.2265108 1.2308749 :EIG00056: 1.3162369 1.3192438 1.3192438 1.5213362 1.5213362 :EIG00061: 1.5232655 1.5232655 1.5713089 1.6143575 1.6515390 :EIG00066: 1.6515390 1.6727332 1.7213847 1.7273732 1.8539280 :EIG00071: 1.9641552 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182139 0.244383 2.00000000 :BAN00031: 31 0.222554 0.269334 2.00000000 :BAN00032: 32 0.236065 0.334696 2.00000000 :BAN00033: 33 0.265791 0.334696 2.00000000 :BAN00034: 34 0.273940 0.348754 2.00000000 :BAN00035: 35 0.288419 0.376788 2.00000000 :BAN00036: 36 0.299163 0.394366 1.93054303 :BAN00037: 37 0.339336 0.423161 1.89530818 :BAN00038: 38 0.339793 0.429897 1.86855691 :BAN00039: 39 0.370078 0.524529 0.19908175 :BAN00040: 40 0.370641 0.554758 0.10651013 :BAN00041: 41 0.440398 0.662232 0.00000000 :BAN00042: 42 0.440434 0.679965 0.00000000 :BAN00043: 43 0.601737 0.820725 0.00000000 :BAN00044: 44 0.605910 0.839718 0.00000000 :BAN00045: 45 0.631784 0.911884 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88827 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235489 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5082 6.2520 0.0254 2.1567 4.3515 0.0000 1.3152 1.2584 1.2127 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0939 -3.4389 0.0153 -0.4976 0.0044 -0.6598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.1786 0.4143 0.2126 6.2367 0.3254 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.247047 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3879 0.7453 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6438 -0.2156 0.0733 -0.2034 9.9193 -1.2921 0.0002 -2.0341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3586 0.1381 1.0599 0.2169 0.0580 0.3050 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.154778 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878308 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1335 -4.7925 6.0413 -2.6363 0.0088 -0.2608 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2433 0.1887 0.3353 0.2221 0.0985 0.2565 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.114070 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.293544685 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3105921159 = 26.1800607194 sum_i Sigma_oo(i)*n(i)/2= 81.9580866267 *n/2= 81.9812699016 :EORB -0.686577031094 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396302835 Ry :2S 001: 2S -59.322716786 Ry :2PP001: 2P* -51.024737399 Ry :2P 001: 2P -50.107330372 Ry :3S 001: 3S -5.988583517 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.361 0.000 0.000 -85.361 :1S 002: 1S -804.518851878 Ry :2S 002: 2S -99.917672597 Ry :2PP002: 2P* -88.775980812 Ry :2P 002: 2P -86.433448670 Ry :3S 002: 3S -11.515564620 Ry :3PP002: 3P* -7.843096480 Ry :3P 002: 3P -7.528848433 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.923 0.000 0.000 44.923 :1S 003: 1S -91.802668778 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056953 0.000000 14883.182837 14889.239790 :RTO002: 2 27.390977 0.000000 31233.450008 31260.840985 :RTO003: 3 71.058257 0.000000 1081.933881 1152.992139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5237288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348585 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231031 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273274 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231201 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000213 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000152 :DIS : CHARGE DISTANCE ( 0.0001834 for atom 1 spin 1) 0.0000733 :BIG check (qbig,qrms,qtot) 0.611D-04 0.756D-04 0.733D-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 5.42163 DISTAN 0.0000265 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000441 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 0.9568 Expected 0.1155 Next 0.2400 All 0.9992 :INFO : Bounds 0.200D+00 0.200D+00 0.417D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.430 RED 0.957 PRED 0.116 NEXT 0.240 :INFO : DMIXM and Projections 0.200D+00 0.240D+00 :DIRP : |BROYD|= 0.394D-03 |PRATT|= 0.775D-04 ANGLE= 31.9 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.441D-03 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274376 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230935 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.989 0.000 0.000 16.989 partial forces :FOR003: 3.ATOM 89.441 0.000 0.000 -89.441 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.989 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.441 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.989000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.441000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE399:399. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42267E+00 :EFG001: EFG = 0.28315 *10**21 V / m**2 V20 TOT/SRF= 0.24522 0.02261 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14158 0.00000 0.00000 -0.14158 0.00000 0.00000 0.00000 -0.14158 0.00000 0.00000 -0.14158 0.00000 0.00000 0.00000 0.28315 0.00000 0.00000 0.28315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15814 *10**21 V / m**2 V20 TOT/SRF= -1.86901 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07907 0.00000 0.00000 1.07907 0.00000 0.00000 0.00000 1.07907 0.00000 0.00000 1.07907 0.00000 0.00000 0.00000 -2.15814 0.00000 0.00000 -2.15814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11912 *10**21 V / m**2 V20 TOT/SRF= -0.96919 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55956 0.00000 0.00000 0.55956 0.00000 0.00000 0.00000 0.55956 0.00000 0.00000 0.55956 0.00000 0.00000 0.00000 -1.11912 0.00000 0.00000 -1.11912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.666 0.000 0.000 102.666 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.452 0.000 0.000 -134.452 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130765E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130765E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235994E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882724E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882724E-02 :DEN : DENSITY INTEGRALS = -6085.469938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52134 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02790 0.52134 -0.54924 v5,v5c,v5x -1.21340 -0.45871 -0.75470 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69816 -0.69709 v5,v5c,v5x 0.00107 0.69816 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992515 -5.0992168 -3.4992733 -3.4992733 -3.4931741 :EIG00006: -3.4931741 -3.4916376 -3.4903012 -2.6570108 -2.6570108 :EIG00011: -2.6567917 -2.6567917 -2.6544982 -2.6542049 -1.2935117 :EIG00016: -1.2933273 -1.2928339 -1.2925621 -1.2923154 -1.2923154 :EIG00021: -1.2919706 -1.2919706 -1.2914014 -1.2913451 -0.3411349 :EIG00026: -0.1913176 0.0511226 0.1608873 0.2200630 0.2200630 :EIG00031: 0.2371182 0.3191230 0.3271824 0.3271824 0.3352658 :EIG00036: 0.3943400 0.4075063 0.4075063 0.4364421 0.5386181 :EIG00041: 0.6562631 0.6799294 0.6799294 0.7233133 0.7359251 :EIG00046: 0.8017621 0.8206349 0.8206349 0.9998305 1.0036461 :EIG00051: 1.0964905 1.1741236 1.1741236 1.2265041 1.2308712 :EIG00056: 1.3162392 1.3192423 1.3192423 1.5213396 1.5213396 :EIG00061: 1.5232601 1.5232601 1.5713073 1.6143684 1.6515366 :EIG00066: 1.6515366 1.6727302 1.7213817 1.7273822 1.8539261 :EIG00071: 1.9641501 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182143 0.244376 2.00000000 :BAN00031: 31 0.222551 0.269325 2.00000000 :BAN00032: 32 0.236069 0.334689 2.00000000 :BAN00033: 33 0.265791 0.334689 2.00000000 :BAN00034: 34 0.273933 0.348743 2.00000000 :BAN00035: 35 0.288409 0.376784 2.00000000 :BAN00036: 36 0.299153 0.394344 1.93053419 :BAN00037: 37 0.339324 0.423162 1.89532708 :BAN00038: 38 0.339779 0.429900 1.86859433 :BAN00039: 39 0.370066 0.524521 0.19905423 :BAN00040: 40 0.370628 0.554754 0.10649017 :BAN00041: 41 0.440381 0.662235 0.00000000 :BAN00042: 42 0.440417 0.679957 0.00000000 :BAN00043: 43 0.601729 0.820720 0.00000000 :BAN00044: 44 0.605902 0.839717 0.00000000 :BAN00045: 45 0.631775 0.911883 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88825 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48209 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235589 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5082 6.2521 0.0254 2.1567 4.3515 0.0000 1.3152 1.2585 1.2127 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1599 -0.2520 6.0939 -3.4389 0.0153 -0.4976 0.0044 -0.6598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2839 0.1786 0.4143 0.2126 6.2368 0.3254 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.251254 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124283 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3879 0.7452 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6438 -0.2156 0.0733 -0.2034 9.9193 -1.2921 0.0002 -2.0341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3586 0.1381 1.0599 0.2169 0.0580 0.3050 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.154881 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878295 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1335 -4.7925 6.0413 -2.6363 0.0088 -0.2608 0.0015 -0.4331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2433 0.1887 0.3353 0.2221 0.0985 0.2565 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.114030 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.294134467 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3105921159 = 26.1800607194 sum_i Sigma_oo(i)*n(i)/2= 81.9580866267 *n/2= 81.9812699016 :EORB -0.686577031094 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396349762 Ry :2S 001: 2S -59.322766231 Ry :2PP001: 2P* -51.024786983 Ry :2P 001: 2P -50.107379940 Ry :3S 001: 3S -5.988609512 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.538 0.000 0.000 -85.538 :1S 002: 1S -804.518864665 Ry :2S 002: 2S -99.917682046 Ry :2PP002: 2P* -88.775990726 Ry :2P 002: 2P -86.433458522 Ry :3S 002: 3S -11.515571835 Ry :3PP002: 3P* -7.843103694 Ry :3P 002: 3P -7.528855634 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.950 0.000 0.000 44.950 :1S 003: 1S -91.802660001 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056782 0.000000 14883.183337 14889.240119 :RTO002: 2 27.390990 0.000000 31233.449084 31260.840073 :RTO003: 3 71.058272 0.000000 1081.933895 1152.992166 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235976 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349592 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230812 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782954 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274376 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230935 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000705 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000228 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000122 :DIS : CHARGE DISTANCE ( 0.0000705 for atom 1 spin 1) 0.0000352 :BIG check (qbig,qrms,qtot) 0.235D-04 0.307D-04 0.352D-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 5.42153 DISTAN 0.0000138 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000166 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 0.4557 Expected 0.2400 Next 0.4037 All 0.3834 :INFO : Bounds 0.400D+00 0.200D+00 0.248D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.500 RED 0.456 PRED 0.240 NEXT 0.404 :INFO : DMIXM and Projections 0.200D+00 0.404D+00 :DIRP : |BROYD|= 0.805D-04 |PRATT|= 0.413D-04 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.169D-03 ANGLE= 51.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348911 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230978 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783048 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.128 0.000 0.000 17.128 partial forces :FOR003: 3.ATOM 89.502 0.000 0.000 -89.502 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.128 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.502 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.128000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.502000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE400:400. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42267E+00 :EFG001: EFG = 0.28114 *10**21 V / m**2 V20 TOT/SRF= 0.24347 0.02260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14057 0.00000 0.00000 -0.14057 0.00000 0.00000 0.00000 -0.14057 0.00000 0.00000 -0.14057 0.00000 0.00000 0.00000 0.28114 0.00000 0.00000 0.28114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15742 *10**21 V / m**2 V20 TOT/SRF= -1.86838 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07871 0.00000 0.00000 1.07871 0.00000 0.00000 0.00000 1.07871 0.00000 0.00000 1.07871 0.00000 0.00000 0.00000 -2.15742 0.00000 0.00000 -2.15742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11897 *10**21 V / m**2 V20 TOT/SRF= -0.96906 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55948 0.00000 0.00000 0.55948 0.00000 0.00000 0.00000 0.55948 0.00000 0.00000 0.55948 0.00000 0.00000 0.00000 -1.11897 0.00000 0.00000 -1.11897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.635 0.000 0.000 102.635 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.462 0.000 0.000 -134.462 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130581E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236084E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236084E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882663E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882663E-02 :DEN : DENSITY INTEGRALS = -6085.470293 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52133 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02790 0.52133 -0.54924 v5,v5c,v5x -1.21340 -0.45871 -0.75470 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69816 -0.69708 v5,v5c,v5x 0.00107 0.69816 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992536 -5.0992189 -3.4992674 -3.4992674 -3.4931682 :EIG00006: -3.4931682 -3.4916317 -3.4902954 -2.6570127 -2.6570127 :EIG00011: -2.6567936 -2.6567936 -2.6545004 -2.6542071 -1.2935090 :EIG00016: -1.2933247 -1.2928314 -1.2925596 -1.2923133 -1.2923133 :EIG00021: -1.2919685 -1.2919685 -1.2913995 -1.2913432 -0.3411349 :EIG00026: -0.1913171 0.0511218 0.1608889 0.2200664 0.2200664 :EIG00031: 0.2371218 0.3191266 0.3271856 0.3271856 0.3352702 :EIG00036: 0.3943449 0.4075082 0.4075082 0.4364472 0.5386172 :EIG00041: 0.6562624 0.6799316 0.6799316 0.7233141 0.7359263 :EIG00046: 0.8017628 0.8206338 0.8206338 0.9998304 1.0036447 :EIG00051: 1.0964906 1.1741231 1.1741231 1.2265041 1.2308699 :EIG00056: 1.3162394 1.3192425 1.3192425 1.5213388 1.5213388 :EIG00061: 1.5232593 1.5232593 1.5713064 1.6143671 1.6515364 :EIG00066: 1.6515364 1.6727304 1.7213821 1.7273812 1.8539245 :EIG00071: 1.9641506 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182144 0.244378 2.00000000 :BAN00031: 31 0.222553 0.269329 2.00000000 :BAN00032: 32 0.236070 0.334692 2.00000000 :BAN00033: 33 0.265792 0.334692 2.00000000 :BAN00034: 34 0.273936 0.348747 2.00000000 :BAN00035: 35 0.288413 0.376787 2.00000000 :BAN00036: 36 0.299155 0.394349 1.93053564 :BAN00037: 37 0.339328 0.423163 1.89532304 :BAN00038: 38 0.339783 0.429901 1.86858816 :BAN00039: 39 0.370071 0.524523 0.19905711 :BAN00040: 40 0.370633 0.554754 0.10649604 :BAN00041: 41 0.440385 0.662234 0.00000000 :BAN00042: 42 0.440421 0.679959 0.00000000 :BAN00043: 43 0.601730 0.820720 0.00000000 :BAN00044: 44 0.605903 0.839717 0.00000000 :BAN00045: 45 0.631776 0.911883 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88826 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2518 0.0254 2.1567 4.3516 0.0000 1.3185 1.2538 1.2141 2.4655 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1619 -0.2511 6.0947 -3.4384 0.0150 -0.5047 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1782 0.4136 0.2130 6.2369 0.3252 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.072897 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124347 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0773 -0.2018 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3723 0.1372 1.0559 0.2175 0.0579 0.3049 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.161097 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878268 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1370 -4.7848 6.0414 -2.6362 0.0086 -0.2625 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2398 0.1901 0.3353 0.2221 0.0986 0.2562 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.117399 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.295570480 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3366216879 = 26.1838645188 sum_i Sigma_oo(i)*n(i)/2= 81.9818977148 *n/2= 82.0278379733 :EORB -0.68959613513 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396345490 Ry :2S 001: 2S -59.322760096 Ry :2PP001: 2P* -51.024781074 Ry :2P 001: 2P -50.107374009 Ry :3S 001: 3S -5.988603455 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.525 0.000 0.000 -85.525 :1S 002: 1S -804.518862465 Ry :2S 002: 2S -99.917679676 Ry :2PP002: 2P* -88.775988385 Ry :2P 002: 2P -86.433456178 Ry :3S 002: 3S -11.515569378 Ry :3PP002: 3P* -7.843101268 Ry :3P 002: 3P -7.528853215 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.950 0.000 0.000 44.950 :1S 003: 1S -91.802660874 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055633 0.000000 14883.183373 14889.239006 :RTO002: 2 27.391156 0.000000 31233.449429 31260.840585 :RTO003: 3 71.058509 0.000000 1081.933877 1152.992386 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240118 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347157 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231451 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348911 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230978 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783048 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000397 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000414 :DIS : CHARGE DISTANCE ( 0.0009039 for atom 1 spin 1) 0.0003283 :BIG check (qbig,qrms,qtot) 0.301D-03 0.370D-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 5.42154 DISTAN 0.0001914 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003440 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 17.5852 Expected 0.4037 Next 0.0266 All 20.2951 :INFO : Bounds 0.100D+00 0.200D+00 0.376D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.649 RED 17.585 PRED 0.404 NEXT 0.027 :INFO : DMIXM and Projections 0.100D+00 0.266D-01 :DIRP : |BROYD|= 0.612D-04 |PRATT|= 0.298D-03 ANGLE= 104.1 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.172D-02 ANGLE= 71.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274212 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230941 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783088 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438335 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.110 0.000 0.000 17.110 partial forces :FOR003: 3.ATOM 89.512 0.000 0.000 -89.512 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.110 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.512 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.110000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.512000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE401:401. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42267E+00 :EFG001: EFG = 0.28140 *10**21 V / m**2 V20 TOT/SRF= 0.24370 0.02261 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14070 0.00000 0.00000 -0.14070 0.00000 0.00000 0.00000 -0.14070 0.00000 0.00000 -0.14070 0.00000 0.00000 0.00000 0.28140 0.00000 0.00000 0.28140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15791 *10**21 V / m**2 V20 TOT/SRF= -1.86880 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07895 0.00000 0.00000 1.07895 0.00000 0.00000 0.00000 1.07895 0.00000 0.00000 1.07895 0.00000 0.00000 0.00000 -2.15791 0.00000 0.00000 -2.15791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11912 *10**21 V / m**2 V20 TOT/SRF= -0.96918 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55956 0.00000 0.00000 0.55956 0.00000 0.00000 0.00000 0.55956 0.00000 0.00000 0.55956 0.00000 0.00000 0.00000 -1.11912 0.00000 0.00000 -1.11912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.711 0.000 0.000 102.711 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.468 0.000 0.000 -134.468 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235952E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882717E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882717E-02 :DEN : DENSITY INTEGRALS = -6085.470351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52134 -0.45870 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02790 0.52134 -0.54924 v5,v5c,v5x -1.21340 -0.45870 -0.75470 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69816 -0.69708 v5,v5c,v5x 0.00107 0.69816 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992540 -5.0992193 -3.4992650 -3.4992650 -3.4931657 :EIG00006: -3.4931657 -3.4916287 -3.4902924 -2.6570135 -2.6570135 :EIG00011: -2.6567944 -2.6567944 -2.6545007 -2.6542074 -1.2935122 :EIG00016: -1.2933278 -1.2928345 -1.2925626 -1.2923159 -1.2923159 :EIG00021: -1.2919711 -1.2919711 -1.2914019 -1.2913456 -0.3411349 :EIG00026: -0.1913177 0.0511229 0.1608909 0.2200677 0.2200677 :EIG00031: 0.2371241 0.3191284 0.3271867 0.3271867 0.3352720 :EIG00036: 0.3943472 0.4075091 0.4075091 0.4364495 0.5386173 :EIG00041: 0.6562626 0.6799313 0.6799313 0.7233146 0.7359276 :EIG00046: 0.8017623 0.8206345 0.8206345 0.9998312 1.0036461 :EIG00051: 1.0964912 1.1741237 1.1741237 1.2265036 1.2308704 :EIG00056: 1.3162387 1.3192422 1.3192422 1.5213395 1.5213395 :EIG00061: 1.5232596 1.5232596 1.5713069 1.6143688 1.6515371 :EIG00066: 1.6515371 1.6727306 1.7213833 1.7273822 1.8539258 :EIG00071: 1.9641508 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182145 0.244380 2.00000000 :BAN00031: 31 0.222554 0.269331 2.00000000 :BAN00032: 32 0.236071 0.334694 2.00000000 :BAN00033: 33 0.265794 0.334694 2.00000000 :BAN00034: 34 0.273937 0.348749 2.00000000 :BAN00035: 35 0.288415 0.376788 2.00000000 :BAN00036: 36 0.299155 0.394351 1.93053597 :BAN00037: 37 0.339330 0.423164 1.89532073 :BAN00038: 38 0.339786 0.429902 1.86858505 :BAN00039: 39 0.370073 0.524524 0.19906045 :BAN00040: 40 0.370636 0.554754 0.10649779 :BAN00041: 41 0.440387 0.662234 0.00000000 :BAN00042: 42 0.440423 0.679959 0.00000000 :BAN00043: 43 0.601731 0.820720 0.00000000 :BAN00044: 44 0.605904 0.839717 0.00000000 :BAN00045: 45 0.631777 0.911883 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88826 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2518 0.0254 2.1567 4.3516 0.0000 1.3185 1.2538 1.2141 2.4655 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1619 -0.2511 6.0947 -3.4384 0.0150 -0.5047 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1782 0.4136 0.2130 6.2369 0.3252 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.073040 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124356 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0773 -0.2018 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3723 0.1372 1.0559 0.2175 0.0579 0.3049 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.160955 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878270 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1370 -4.7848 6.0414 -2.6362 0.0086 -0.2625 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2398 0.1901 0.3353 0.2221 0.0986 0.2562 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.117411 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.295570446 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3366216879 = 26.1838645188 sum_i Sigma_oo(i)*n(i)/2= 81.9818977148 *n/2= 82.0278379733 :EORB -0.68959613513 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396335557 Ry :2S 001: 2S -59.322752994 Ry :2PP001: 2P* -51.024773556 Ry :2P 001: 2P -50.107366530 Ry :3S 001: 3S -5.988600675 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.566 0.000 0.000 -85.566 :1S 002: 1S -804.518864047 Ry :2S 002: 2S -99.917681923 Ry :2PP002: 2P* -88.775990524 Ry :2P 002: 2P -86.433458330 Ry :3S 002: 3S -11.515572343 Ry :3PP002: 3P* -7.843104200 Ry :3P 002: 3P -7.528856145 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.951 0.000 0.000 44.951 :1S 003: 1S -91.802665635 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055628 0.000000 14883.183234 14889.238862 :RTO002: 2 27.391211 0.000000 31233.449221 31260.840432 :RTO003: 3 71.058545 0.000000 1081.933896 1152.992441 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240275 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346975 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231535 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274212 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230941 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783088 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009183 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000487 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000428 :DIS : CHARGE DISTANCE ( 0.0009183 for atom 1 spin 1) 0.0003366 :BIG check (qbig,qrms,qtot) 0.306D-03 0.376D-03 0.337D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42154 DISTAN 0.0001924 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003442 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 1.0027 Expected 0.0266 Next 0.0196 All 1.0006 :INFO : Bounds 0.999D-01 0.200D+00 0.509D+01 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.782 RED 1.003 PRED 0.027 NEXT 0.020 :INFO : DMIXM and Projections 0.999D-01 0.196D-01 :DIRP : |BROYD|= 0.788D-04 |PRATT|= 0.310D-03 ANGLE= 103.7 DEGREES :DIRB : |BROYD|= 0.392D-03 |PRATT|= 0.172D-02 ANGLE= 136.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274005 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348924 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230992 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783081 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438331 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.145 0.000 0.000 17.145 partial forces :FOR003: 3.ATOM 89.517 0.000 0.000 -89.517 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.145 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.517 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.145000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.517000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE402:402. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42266E+00 :EFG001: EFG = 0.28210 *10**21 V / m**2 V20 TOT/SRF= 0.24430 0.02260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14105 0.00000 0.00000 -0.14105 0.00000 0.00000 0.00000 -0.14105 0.00000 0.00000 -0.14105 0.00000 0.00000 0.00000 0.28210 0.00000 0.00000 0.28210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15686 *10**21 V / m**2 V20 TOT/SRF= -1.86790 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07843 0.00000 0.00000 1.07843 0.00000 0.00000 0.00000 1.07843 0.00000 0.00000 1.07843 0.00000 0.00000 0.00000 -2.15686 0.00000 0.00000 -2.15686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11888 *10**21 V / m**2 V20 TOT/SRF= -0.96898 -0.02397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55944 0.00000 0.00000 0.55944 0.00000 0.00000 0.00000 0.55944 0.00000 0.00000 0.55944 0.00000 0.00000 0.00000 -1.11888 0.00000 0.00000 -1.11888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.563 0.000 0.000 102.563 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.444 0.000 0.000 -134.444 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236253E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236253E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882639E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882639E-02 :DEN : DENSITY INTEGRALS = -6085.470644 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52134 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02790 0.52134 -0.54924 v5,v5c,v5x -1.21340 -0.45871 -0.75470 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992531 -5.0992184 -3.4992588 -3.4992588 -3.4931595 :EIG00006: -3.4931595 -3.4916315 -3.4902952 -2.6570123 -2.6570123 :EIG00011: -2.6567932 -2.6567932 -2.6545002 -2.6542069 -1.2935100 :EIG00016: -1.2933257 -1.2928324 -1.2925606 -1.2923144 -1.2923144 :EIG00021: -1.2919696 -1.2919696 -1.2914006 -1.2913442 -0.3411361 :EIG00026: -0.1913180 0.0511221 0.1608916 0.2200670 0.2200670 :EIG00031: 0.2371272 0.3191272 0.3271865 0.3271865 0.3352704 :EIG00036: 0.3943529 0.4075087 0.4075087 0.4364553 0.5386179 :EIG00041: 0.6562617 0.6799327 0.6799327 0.7233146 0.7359289 :EIG00046: 0.8017615 0.8206348 0.8206348 0.9998307 1.0036460 :EIG00051: 1.0964909 1.1741222 1.1741222 1.2265054 1.2308704 :EIG00056: 1.3162386 1.3192426 1.3192426 1.5213386 1.5213386 :EIG00061: 1.5232606 1.5232606 1.5713067 1.6143655 1.6515372 :EIG00066: 1.6515372 1.6727300 1.7213838 1.7273794 1.8539252 :EIG00071: 1.9641513 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182144 0.244380 2.00000000 :BAN00031: 31 0.222554 0.269331 2.00000000 :BAN00032: 32 0.236069 0.334694 2.00000000 :BAN00033: 33 0.265793 0.334694 2.00000000 :BAN00034: 34 0.273937 0.348749 2.00000000 :BAN00035: 35 0.288415 0.376786 2.00000000 :BAN00036: 36 0.299156 0.394357 1.93053858 :BAN00037: 37 0.339331 0.423163 1.89531301 :BAN00038: 38 0.339788 0.429901 1.86856787 :BAN00039: 39 0.370073 0.524524 0.19907753 :BAN00040: 40 0.370636 0.554755 0.10650301 :BAN00041: 41 0.440389 0.662234 0.00000000 :BAN00042: 42 0.440424 0.679960 0.00000000 :BAN00043: 43 0.601732 0.820721 0.00000000 :BAN00044: 44 0.605905 0.839717 0.00000000 :BAN00045: 45 0.631779 0.911883 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88826 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2518 0.0254 2.1567 4.3516 0.0000 1.3185 1.2537 1.2140 2.4655 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1619 -0.2511 6.0947 -3.4384 0.0150 -0.5047 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1782 0.4136 0.2130 6.2368 0.3252 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.070332 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124357 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0773 -0.2018 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3723 0.1372 1.0559 0.2175 0.0579 0.3049 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.161076 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878270 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1370 -4.7848 6.0414 -2.6362 0.0086 -0.2625 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2398 0.1901 0.3353 0.2221 0.0986 0.2562 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.117405 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.295474818 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3366216879 = 26.1838645188 sum_i Sigma_oo(i)*n(i)/2= 81.9818977148 *n/2= 82.0278379733 :EORB -0.68959613513 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396330609 Ry :2S 001: 2S -59.322746634 Ry :2PP001: 2P* -51.024767321 Ry :2P 001: 2P -50.107360284 Ry :3S 001: 3S -5.988597067 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.487 0.000 0.000 -85.487 :1S 002: 1S -804.518862879 Ry :2S 002: 2S -99.917680546 Ry :2PP002: 2P* -88.775989189 Ry :2P 002: 2P -86.433456991 Ry :3S 002: 3S -11.515570441 Ry :3PP002: 3P* -7.843102316 Ry :3P 002: 3P -7.528854258 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.948 0.000 0.000 44.948 :1S 003: 1S -91.802663430 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055665 0.000000 14883.183217 14889.238881 :RTO002: 2 27.391188 0.000000 31233.449529 31260.840718 :RTO003: 3 71.058503 0.000000 1081.933881 1152.992384 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346873 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231547 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274005 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348924 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230992 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783081 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009547 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000470 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000417 :DIS : CHARGE DISTANCE ( 0.0009547 for atom 1 spin 1) 0.0003478 :BIG check (qbig,qrms,qtot) 0.318D-03 0.391D-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 5.42155 DISTAN 0.0001944 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003544 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 1.0202 Expected 0.0196 Next 0.0176 All 1.0291 :INFO : Bounds 0.971D-01 0.200D+00 0.567D+01 0.971D-01 :DIRM : MEMORY 8/8 RESCALE 3.935 RED 1.020 PRED 0.020 NEXT 0.018 :INFO : DMIXM and Projections 0.971D-01 0.176D-01 :DIRP : |BROYD|= 0.348D-04 |PRATT|= 0.317D-03 ANGLE= 118.9 DEGREES :DIRB : |BROYD|= 0.185D-03 |PRATT|= 0.173D-02 ANGLE= 141.0 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231023 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.076 0.000 0.000 17.076 partial forces :FOR003: 3.ATOM 89.496 0.000 0.000 -89.496 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.076 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.496 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.076000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.496000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE403:403. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42266E+00 :EFG001: EFG = 0.28271 *10**21 V / m**2 V20 TOT/SRF= 0.24484 0.02260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14136 0.00000 0.00000 -0.14136 0.00000 0.00000 0.00000 -0.14136 0.00000 0.00000 -0.14136 0.00000 0.00000 0.00000 0.28271 0.00000 0.00000 0.28271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15647 *10**21 V / m**2 V20 TOT/SRF= -1.86756 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07824 0.00000 0.00000 1.07824 0.00000 0.00000 0.00000 1.07824 0.00000 0.00000 1.07824 0.00000 0.00000 0.00000 -2.15647 0.00000 0.00000 -2.15647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11878 *10**21 V / m**2 V20 TOT/SRF= -0.96889 -0.02397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55939 0.00000 0.00000 0.55939 0.00000 0.00000 0.00000 0.55939 0.00000 0.00000 0.55939 0.00000 0.00000 0.00000 -1.11878 0.00000 0.00000 -1.11878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.503 0.000 0.000 102.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.434 0.000 0.000 -134.434 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236409E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236409E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882604E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882604E-02 :DEN : DENSITY INTEGRALS = -6085.470809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52134 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02790 0.52134 -0.54924 v5,v5c,v5x -1.21340 -0.45871 -0.75469 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992539 -5.0992191 -3.4992562 -3.4992562 -3.4931569 :EIG00006: -3.4931569 -3.4916333 -3.4902969 -2.6570130 -2.6570130 :EIG00011: -2.6567939 -2.6567939 -2.6545012 -2.6542079 -1.2935078 :EIG00016: -1.2933234 -1.2928302 -1.2925584 -1.2923124 -1.2923124 :EIG00021: -1.2919676 -1.2919676 -1.2913987 -1.2913424 -0.3411364 :EIG00026: -0.1913178 0.0511218 0.1608920 0.2200667 0.2200667 :EIG00031: 0.2371286 0.3191264 0.3271864 0.3271864 0.3352694 :EIG00036: 0.3943554 0.4075085 0.4075085 0.4364578 0.5386183 :EIG00041: 0.6562615 0.6799334 0.6799334 0.7233145 0.7359297 :EIG00046: 0.8017612 0.8206349 0.8206349 0.9998305 1.0036459 :EIG00051: 1.0964907 1.1741215 1.1741215 1.2265062 1.2308706 :EIG00056: 1.3162388 1.3192429 1.3192429 1.5213382 1.5213382 :EIG00061: 1.5232610 1.5232610 1.5713068 1.6143642 1.6515373 :EIG00066: 1.6515373 1.6727298 1.7213840 1.7273783 1.8539248 :EIG00071: 1.9641515 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182144 0.244380 2.00000000 :BAN00031: 31 0.222553 0.269331 2.00000000 :BAN00032: 32 0.236069 0.334693 2.00000000 :BAN00033: 33 0.265792 0.334693 2.00000000 :BAN00034: 34 0.273937 0.348748 2.00000000 :BAN00035: 35 0.288415 0.376786 2.00000000 :BAN00036: 36 0.299157 0.394360 1.93053970 :BAN00037: 37 0.339331 0.423163 1.89530943 :BAN00038: 38 0.339788 0.429901 1.86855972 :BAN00039: 39 0.370073 0.524524 0.19908594 :BAN00040: 40 0.370636 0.554755 0.10650522 :BAN00041: 41 0.440389 0.662233 0.00000000 :BAN00042: 42 0.440425 0.679961 0.00000000 :BAN00043: 43 0.601733 0.820721 0.00000000 :BAN00044: 44 0.605905 0.839717 0.00000000 :BAN00045: 45 0.631779 0.911883 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88826 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235315 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2518 0.0254 2.1567 4.3516 0.0000 1.3185 1.2537 1.2140 2.4655 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1619 -0.2511 6.0947 -3.4384 0.0150 -0.5047 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1782 0.4136 0.2130 6.2368 0.3252 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.068995 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124356 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0773 -0.2018 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3723 0.1372 1.0559 0.2175 0.0579 0.3049 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.161131 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878271 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1370 -4.7848 6.0414 -2.6362 0.0086 -0.2625 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2398 0.1901 0.3353 0.2221 0.0986 0.2562 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.117401 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.295429449 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3366216879 = 26.1838645188 sum_i Sigma_oo(i)*n(i)/2= 81.9818977148 *n/2= 82.0278379733 :EORB -0.68959613513 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396329597 Ry :2S 001: 2S -59.322744583 Ry :2PP001: 2P* -51.024765383 Ry :2P 001: 2P -50.107358336 Ry :3S 001: 3S -5.988595734 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.453 0.000 0.000 -85.453 :1S 002: 1S -804.518860258 Ry :2S 002: 2S -99.917677982 Ry :2PP002: 2P* -88.775986612 Ry :2P 002: 2P -86.433454417 Ry :3S 002: 3S -11.515568244 Ry :3PP002: 3P* -7.843100142 Ry :3P 002: 3P -7.528852096 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.946 0.000 0.000 44.946 :1S 003: 1S -91.802665104 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055681 0.000000 14883.183223 14889.238904 :RTO002: 2 27.391163 0.000000 31233.449619 31260.840782 :RTO003: 3 71.058537 0.000000 1081.933878 1152.992415 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240499 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346853 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231534 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231023 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000445 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000404 :DIS : CHARGE DISTANCE ( 0.0009690 for atom 1 spin 1) 0.0003513 :BIG check (qbig,qrms,qtot) 0.323D-03 0.396D-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 5.42155 DISTAN 0.0001958 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003591 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 1.0101 Expected 0.0176 Next 0.0227 All 1.0130 :INFO : Bounds 0.959D-01 0.200D+00 0.440D+01 0.959D-01 :DIRM : MEMORY 8/8 RESCALE 4.122 RED 1.010 PRED 0.018 NEXT 0.023 :INFO : DMIXM and Projections 0.959D-01 0.227D-01 :DIRP : |BROYD|= 0.335D-04 |PRATT|= 0.330D-03 ANGLE= 124.7 DEGREES :DIRB : |BROYD|= 0.779D-04 |PRATT|= 0.173D-02 ANGLE= 103.0 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273973 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348911 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231002 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783101 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438328 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.050 0.000 0.000 17.050 partial forces :FOR003: 3.ATOM 89.488 0.000 0.000 -89.488 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.050 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.488 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.050000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.488000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE404:404. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42266E+00 :EFG001: EFG = 0.28341 *10**21 V / m**2 V20 TOT/SRF= 0.24544 0.02260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14170 0.00000 0.00000 -0.14170 0.00000 0.00000 0.00000 -0.14170 0.00000 0.00000 -0.14170 0.00000 0.00000 0.00000 0.28341 0.00000 0.00000 0.28341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15645 *10**21 V / m**2 V20 TOT/SRF= -1.86754 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07822 0.00000 0.00000 1.07822 0.00000 0.00000 0.00000 1.07822 0.00000 0.00000 1.07822 0.00000 0.00000 0.00000 -2.15645 0.00000 0.00000 -2.15645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11882 *10**21 V / m**2 V20 TOT/SRF= -0.96893 -0.02397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55941 0.00000 0.00000 0.55941 0.00000 0.00000 0.00000 0.55941 0.00000 0.00000 0.55941 0.00000 0.00000 0.00000 -1.11882 0.00000 0.00000 -1.11882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.476 0.000 0.000 102.476 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.422 0.000 0.000 -134.422 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130568E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236396E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236396E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882635E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882635E-02 :DEN : DENSITY INTEGRALS = -6085.470857 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52134 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02790 0.52134 -0.54924 v5,v5c,v5x -1.21340 -0.45871 -0.75469 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992521 -5.0992174 -3.4992550 -3.4992550 -3.4931556 :EIG00006: -3.4931556 -3.4916333 -3.4902969 -2.6570114 -2.6570114 :EIG00011: -2.6567923 -2.6567923 -2.6544994 -2.6542060 -1.2935100 :EIG00016: -1.2933257 -1.2928324 -1.2925605 -1.2923144 -1.2923144 :EIG00021: -1.2919696 -1.2919696 -1.2914007 -1.2913443 -0.3411369 :EIG00026: -0.1913185 0.0511224 0.1608922 0.2200663 0.2200663 :EIG00031: 0.2371292 0.3191264 0.3271861 0.3271861 0.3352689 :EIG00036: 0.3943564 0.4075083 0.4075083 0.4364588 0.5386190 :EIG00041: 0.6562614 0.6799332 0.6799332 0.7233147 0.7359301 :EIG00046: 0.8017605 0.8206358 0.8206358 0.9998309 1.0036471 :EIG00051: 1.0964910 1.1741214 1.1741214 1.2265067 1.2308713 :EIG00056: 1.3162384 1.3192428 1.3192428 1.5213385 1.5213385 :EIG00061: 1.5232618 1.5232618 1.5713072 1.6143641 1.6515379 :EIG00066: 1.6515379 1.6727298 1.7213846 1.7273780 1.8539259 :EIG00071: 1.9641517 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182144 0.244380 2.00000000 :BAN00031: 31 0.222553 0.269331 2.00000000 :BAN00032: 32 0.236069 0.334693 2.00000000 :BAN00033: 33 0.265792 0.334693 2.00000000 :BAN00034: 34 0.273937 0.348748 2.00000000 :BAN00035: 35 0.288415 0.376785 2.00000000 :BAN00036: 36 0.299157 0.394361 1.93054018 :BAN00037: 37 0.339332 0.423162 1.89530837 :BAN00038: 38 0.339789 0.429900 1.86855735 :BAN00039: 39 0.370073 0.524525 0.19908855 :BAN00040: 40 0.370636 0.554755 0.10650555 :BAN00041: 41 0.440390 0.662233 0.00000000 :BAN00042: 42 0.440426 0.679961 0.00000000 :BAN00043: 43 0.601733 0.820721 0.00000000 :BAN00044: 44 0.605906 0.839717 0.00000000 :BAN00045: 45 0.631780 0.911883 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88826 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2518 0.0254 2.1567 4.3516 0.0000 1.3185 1.2537 1.2140 2.4655 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1619 -0.2511 6.0947 -3.4384 0.0150 -0.5047 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1782 0.4136 0.2130 6.2368 0.3252 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.068612 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0773 -0.2018 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3723 0.1372 1.0559 0.2175 0.0579 0.3049 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.161067 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878269 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1370 -4.7848 6.0414 -2.6362 0.0086 -0.2625 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2398 0.1901 0.3353 0.2221 0.0986 0.2562 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.117403 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.295434535 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3366216879 = 26.1838645188 sum_i Sigma_oo(i)*n(i)/2= 81.9818977148 *n/2= 82.0278379733 :EORB -0.68959613513 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396321669 Ry :2S 001: 2S -59.322739223 Ry :2PP001: 2P* -51.024759641 Ry :2P 001: 2P -50.107352629 Ry :3S 001: 3S -5.988594756 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.440 0.000 0.000 -85.440 :1S 002: 1S -804.518862055 Ry :2S 002: 2S -99.917680075 Ry :2PP002: 2P* -88.775988659 Ry :2P 002: 2P -86.433456469 Ry :3S 002: 3S -11.515570457 Ry :3PP002: 3P* -7.843102330 Ry :3P 002: 3P -7.528854278 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.945 0.000 0.000 44.945 :1S 003: 1S -91.802664308 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055691 0.000000 14883.183102 14889.238793 :RTO002: 2 27.391193 0.000000 31233.449524 31260.840717 :RTO003: 3 71.058468 0.000000 1081.933885 1152.992353 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240500 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231570 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782688 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273973 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348911 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231002 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783101 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009799 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000481 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000449 :DIS : CHARGE DISTANCE ( 0.0009799 for atom 1 spin 1) 0.0003576 :BIG check (qbig,qrms,qtot) 0.327D-03 0.401D-03 0.358D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42154 DISTAN 0.0001970 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003604 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 1.0050 Expected 0.0227 Next 0.0145 All 1.0037 :INFO : Bounds 0.955D-01 0.200D+00 0.691D+01 0.955D-01 :DIRM : MEMORY 8/8 RESCALE 4.325 RED 1.005 PRED 0.023 NEXT 0.014 :INFO : DMIXM and Projections 0.955D-01 0.145D-01 :DIRP : |BROYD|= 0.752D-04 |PRATT|= 0.347D-03 ANGLE= 66.7 DEGREES :DIRB : |BROYD|= 0.208D-03 |PRATT|= 0.173D-02 ANGLE= 101.1 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273877 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231033 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783040 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.036 0.000 0.000 17.036 partial forces :FOR003: 3.ATOM 89.477 0.000 0.000 -89.477 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.036 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.477 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.036000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.477000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE405:405. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42266E+00 :EFG001: EFG = 0.28224 *10**21 V / m**2 V20 TOT/SRF= 0.24443 0.02260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14112 0.00000 0.00000 -0.14112 0.00000 0.00000 0.00000 -0.14112 0.00000 0.00000 -0.14112 0.00000 0.00000 0.00000 0.28224 0.00000 0.00000 0.28224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15669 *10**21 V / m**2 V20 TOT/SRF= -1.86775 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07835 0.00000 0.00000 1.07835 0.00000 0.00000 0.00000 1.07835 0.00000 0.00000 1.07835 0.00000 0.00000 0.00000 -2.15669 0.00000 0.00000 -2.15669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11870 *10**21 V / m**2 V20 TOT/SRF= -0.96883 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55935 0.00000 0.00000 0.55935 0.00000 0.00000 0.00000 0.55935 0.00000 0.00000 0.55935 0.00000 0.00000 0.00000 -1.11870 0.00000 0.00000 -1.11870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.515 0.000 0.000 102.515 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.437 0.000 0.000 -134.437 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130541E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130541E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236451E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882539E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882539E-02 :DEN : DENSITY INTEGRALS = -6085.470653 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52134 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02790 0.52134 -0.54924 v5,v5c,v5x -1.21340 -0.45871 -0.75469 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992536 -5.0992189 -3.4992563 -3.4992563 -3.4931570 :EIG00006: -3.4931570 -3.4916344 -3.4902981 -2.6570126 -2.6570126 :EIG00011: -2.6567935 -2.6567935 -2.6545010 -2.6542077 -1.2935079 :EIG00016: -1.2933236 -1.2928305 -1.2925586 -1.2923128 -1.2923128 :EIG00021: -1.2919679 -1.2919679 -1.2913991 -1.2913428 -0.3411364 :EIG00026: -0.1913176 0.0511211 0.1608919 0.2200665 0.2200665 :EIG00031: 0.2371285 0.3191260 0.3271862 0.3271862 0.3352692 :EIG00036: 0.3943557 0.4075082 0.4075082 0.4364578 0.5386175 :EIG00041: 0.6562611 0.6799333 0.6799333 0.7233141 0.7359295 :EIG00046: 0.8017615 0.8206343 0.8206343 0.9998301 1.0036451 :EIG00051: 1.0964903 1.1741214 1.1741214 1.2265060 1.2308696 :EIG00056: 1.3162389 1.3192427 1.3192427 1.5213379 1.5213379 :EIG00061: 1.5232605 1.5232605 1.5713062 1.6143637 1.6515367 :EIG00066: 1.6515367 1.6727295 1.7213834 1.7273781 1.8539239 :EIG00071: 1.9641515 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182144 0.244380 2.00000000 :BAN00031: 31 0.222553 0.269330 2.00000000 :BAN00032: 32 0.236068 0.334693 2.00000000 :BAN00033: 33 0.265792 0.334693 2.00000000 :BAN00034: 34 0.273937 0.348748 2.00000000 :BAN00035: 35 0.288414 0.376785 2.00000000 :BAN00036: 36 0.299156 0.394360 1.93053982 :BAN00037: 37 0.339331 0.423163 1.89530852 :BAN00038: 38 0.339788 0.429900 1.86855764 :BAN00039: 39 0.370073 0.524524 0.19908812 :BAN00040: 40 0.370635 0.554754 0.10650590 :BAN00041: 41 0.440389 0.662233 0.00000000 :BAN00042: 42 0.440425 0.679961 0.00000000 :BAN00043: 43 0.601732 0.820721 0.00000000 :BAN00044: 44 0.605904 0.839717 0.00000000 :BAN00045: 45 0.631779 0.911883 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88826 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235316 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2518 0.0254 2.1567 4.3516 0.0000 1.3185 1.2537 1.2140 2.4655 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1619 -0.2511 6.0947 -3.4384 0.0150 -0.5047 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1782 0.4136 0.2130 6.2368 0.3252 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.068655 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124355 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0773 -0.2018 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3723 0.1372 1.0559 0.2175 0.0579 0.3049 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.161200 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878272 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1370 -4.7848 6.0414 -2.6362 0.0086 -0.2625 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2398 0.1901 0.3353 0.2221 0.0986 0.2562 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.117395 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.295440191 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3366216879 = 26.1838645188 sum_i Sigma_oo(i)*n(i)/2= 81.9818977148 *n/2= 82.0278379733 :EORB -0.68959613513 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396337118 Ry :2S 001: 2S -59.322749051 Ry :2PP001: 2P* -51.024770284 Ry :2P 001: 2P -50.107363197 Ry :3S 001: 3S -5.988596260 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.454 0.000 0.000 -85.454 :1S 002: 1S -804.518863201 Ry :2S 002: 2S -99.917680051 Ry :2PP002: 2P* -88.775988836 Ry :2P 002: 2P -86.433456621 Ry :3S 002: 3S -11.515568564 Ry :3PP002: 3P* -7.843100460 Ry :3P 002: 3P -7.528852390 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.943 0.000 0.000 44.943 :1S 003: 1S -91.802661455 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055678 0.000000 14883.183352 14889.239030 :RTO002: 2 27.391158 0.000000 31233.449798 31260.840956 :RTO003: 3 71.058517 0.000000 1081.933865 1152.992382 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346855 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231525 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273877 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231033 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783040 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009650 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000375 :DIS : CHARGE DISTANCE ( 0.0009650 for atom 1 spin 1) 0.0003488 :BIG check (qbig,qrms,qtot) 0.322D-03 0.395D-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 5.42155 DISTAN 0.0001953 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003603 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 0.9955 Expected 0.0145 Next 0.0158 All 0.9995 :INFO : Bounds 0.956D-01 0.200D+00 0.633D+01 0.956D-01 :DIRM : MEMORY 8/8 RESCALE 4.392 RED 0.996 PRED 0.014 NEXT 0.016 :INFO : DMIXM and Projections 0.956D-01 0.158D-01 :DIRP : |BROYD|= 0.164D-03 |PRATT|= 0.350D-03 ANGLE= 24.5 DEGREES :DIRB : |BROYD|= 0.701D-03 |PRATT|= 0.173D-02 ANGLE= 25.5 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231019 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783076 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438328 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.061 0.000 0.000 17.061 partial forces :FOR003: 3.ATOM 89.494 0.000 0.000 -89.494 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.061 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.494 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.061000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.494000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE406:406. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42267E+00 :EFG001: EFG = 0.27778 *10**21 V / m**2 V20 TOT/SRF= 0.24057 0.02260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13889 0.00000 0.00000 -0.13889 0.00000 0.00000 0.00000 -0.13889 0.00000 0.00000 -0.13889 0.00000 0.00000 0.00000 0.27778 0.00000 0.00000 0.27778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15626 *10**21 V / m**2 V20 TOT/SRF= -1.86738 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07813 0.00000 0.00000 1.07813 0.00000 0.00000 0.00000 1.07813 0.00000 0.00000 1.07813 0.00000 0.00000 0.00000 -2.15626 0.00000 0.00000 -2.15626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11894 *10**21 V / m**2 V20 TOT/SRF= -0.96903 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55947 0.00000 0.00000 0.55947 0.00000 0.00000 0.00000 0.55947 0.00000 0.00000 0.55947 0.00000 0.00000 0.00000 -1.11894 0.00000 0.00000 -1.11894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.642 0.000 0.000 102.642 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.487 0.000 0.000 -134.487 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130206E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130206E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235965E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235965E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882686E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882686E-02 :DEN : DENSITY INTEGRALS = -6085.470408 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52133 -0.45870 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02791 0.52133 -0.54924 v5,v5c,v5x -1.21340 -0.45870 -0.75470 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992545 -5.0992198 -3.4992672 -3.4992672 -3.4931680 :EIG00006: -3.4931680 -3.4916277 -3.4902914 -2.6570137 -2.6570137 :EIG00011: -2.6567946 -2.6567946 -2.6545013 -2.6542080 -1.2935072 :EIG00016: -1.2933229 -1.2928297 -1.2925579 -1.2923120 -1.2923120 :EIG00021: -1.2919672 -1.2919672 -1.2913982 -1.2913419 -0.3411349 :EIG00026: -0.1913167 0.0511209 0.1608883 0.2200681 0.2200681 :EIG00031: 0.2371219 0.3191286 0.3271871 0.3271871 0.3352730 :EIG00036: 0.3943444 0.4075090 0.4075090 0.4364474 0.5386162 :EIG00041: 0.6562618 0.6799323 0.6799323 0.7233145 0.7359255 :EIG00046: 0.8017634 0.8206324 0.8206324 0.9998298 1.0036430 :EIG00051: 1.0964905 1.1741229 1.1741229 1.2265032 1.2308688 :EIG00056: 1.3162394 1.3192421 1.3192421 1.5213379 1.5213379 :EIG00061: 1.5232580 1.5232580 1.5713052 1.6143663 1.6515359 :EIG00066: 1.6515359 1.6727306 1.7213816 1.7273806 1.8539230 :EIG00071: 1.9641505 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182143 0.244379 2.00000000 :BAN00031: 31 0.222554 0.269330 2.00000000 :BAN00032: 32 0.236070 0.334694 2.00000000 :BAN00033: 33 0.265793 0.334694 2.00000000 :BAN00034: 34 0.273937 0.348750 2.00000000 :BAN00035: 35 0.288414 0.376788 2.00000000 :BAN00036: 36 0.299155 0.394349 1.93053543 :BAN00037: 37 0.339329 0.423164 1.89532481 :BAN00038: 38 0.339784 0.429902 1.86859333 :BAN00039: 39 0.370073 0.524523 0.19904945 :BAN00040: 40 0.370636 0.554753 0.10649698 :BAN00041: 41 0.440386 0.662233 0.00000000 :BAN00042: 42 0.440422 0.679960 0.00000000 :BAN00043: 43 0.601730 0.820720 0.00000000 :BAN00044: 44 0.605903 0.839716 0.00000000 :BAN00045: 45 0.631775 0.911882 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88826 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235330 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2518 0.0254 2.1567 4.3516 0.0000 1.3185 1.2538 1.2141 2.4655 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1619 -0.2511 6.0947 -3.4384 0.0150 -0.5047 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1782 0.4136 0.2130 6.2369 0.3252 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.074154 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124348 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0773 -0.2018 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3723 0.1372 1.0559 0.2175 0.0579 0.3049 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.161156 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878273 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1370 -4.7848 6.0414 -2.6362 0.0086 -0.2625 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2398 0.1901 0.3353 0.2221 0.0986 0.2562 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.117410 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.295519012 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3366216879 = 26.1838645188 sum_i Sigma_oo(i)*n(i)/2= 81.9818977148 *n/2= 82.0278379733 :EORB -0.68959613513 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396346257 Ry :2S 001: 2S -59.322760386 Ry :2PP001: 2P* -51.024781448 Ry :2P 001: 2P -50.107374374 Ry :3S 001: 3S -5.988601985 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.546 0.000 0.000 -85.546 :1S 002: 1S -804.518859812 Ry :2S 002: 2S -99.917677559 Ry :2PP002: 2P* -88.775986192 Ry :2P 002: 2P -86.433453997 Ry :3S 002: 3S -11.515567744 Ry :3PP002: 3P* -7.843099645 Ry :3P 002: 3P -7.528851599 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.957 0.000 0.000 44.957 :1S 003: 1S -91.802661360 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055626 0.000000 14883.183391 14889.239017 :RTO002: 2 27.391145 0.000000 31233.449774 31260.840919 :RTO003: 3 71.058553 0.000000 1081.933861 1152.992414 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240302 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347002 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231460 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782732 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231019 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783076 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000388 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000389 :DIS : CHARGE DISTANCE ( 0.0009078 for atom 1 spin 1) 0.0003285 :BIG check (qbig,qrms,qtot) 0.303D-03 0.371D-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 5.42155 DISTAN 0.0001860 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003405 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 0.9488 Expected 0.0158 Next 0.0162 All 0.9454 :INFO : Bounds 0.101D+00 0.200D+00 0.619D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.441 RED 0.949 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.101D+00 0.162D-01 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.356D-03 ANGLE= 160.0 DEGREES :DIRB : |BROYD|= 0.666D-03 |PRATT|= 0.173D-02 ANGLE= 156.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273852 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231030 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783065 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438332 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.096 0.000 0.000 17.096 partial forces :FOR003: 3.ATOM 89.530 0.000 0.000 -89.530 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.096 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.530 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.096000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.530000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE407:407. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42266E+00 :EFG001: EFG = 0.28209 *10**21 V / m**2 V20 TOT/SRF= 0.24429 0.02260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14104 0.00000 0.00000 -0.14104 0.00000 0.00000 0.00000 -0.14104 0.00000 0.00000 -0.14104 0.00000 0.00000 0.00000 0.28209 0.00000 0.00000 0.28209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15642 *10**21 V / m**2 V20 TOT/SRF= -1.86751 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07821 0.00000 0.00000 1.07821 0.00000 0.00000 0.00000 1.07821 0.00000 0.00000 1.07821 0.00000 0.00000 0.00000 -2.15642 0.00000 0.00000 -2.15642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11872 *10**21 V / m**2 V20 TOT/SRF= -0.96884 -0.02397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55936 0.00000 0.00000 0.55936 0.00000 0.00000 0.00000 0.55936 0.00000 0.00000 0.55936 0.00000 0.00000 0.00000 -1.11872 0.00000 0.00000 -1.11872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.532 0.000 0.000 102.532 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.444 0.000 0.000 -134.444 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130476E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236419E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3236419E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882557E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882557E-02 :DEN : DENSITY INTEGRALS = -6085.470621 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52134 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02790 0.52134 -0.54924 v5,v5c,v5x -1.21340 -0.45871 -0.75469 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992536 -5.0992189 -3.4992562 -3.4992562 -3.4931569 :EIG00006: -3.4931569 -3.4916352 -3.4902989 -2.6570126 -2.6570126 :EIG00011: -2.6567935 -2.6567935 -2.6545009 -2.6542076 -1.2935087 :EIG00016: -1.2933244 -1.2928312 -1.2925593 -1.2923135 -1.2923135 :EIG00021: -1.2919686 -1.2919686 -1.2913998 -1.2913434 -0.3411366 :EIG00026: -0.1913180 0.0511212 0.1608922 0.2200662 0.2200662 :EIG00031: 0.2371289 0.3191255 0.3271859 0.3271859 0.3352686 :EIG00036: 0.3943559 0.4075080 0.4075080 0.4364581 0.5386174 :EIG00041: 0.6562610 0.6799329 0.6799329 0.7233138 0.7359296 :EIG00046: 0.8017610 0.8206344 0.8206344 0.9998300 1.0036452 :EIG00051: 1.0964902 1.1741214 1.1741214 1.2265057 1.2308696 :EIG00056: 1.3162386 1.3192425 1.3192425 1.5213379 1.5213379 :EIG00061: 1.5232604 1.5232604 1.5713061 1.6143638 1.6515366 :EIG00066: 1.6515366 1.6727292 1.7213835 1.7273779 1.8539240 :EIG00071: 1.9641513 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182144 0.244380 2.00000000 :BAN00031: 31 0.222553 0.269330 2.00000000 :BAN00032: 32 0.236068 0.334693 2.00000000 :BAN00033: 33 0.265792 0.334693 2.00000000 :BAN00034: 34 0.273937 0.348747 2.00000000 :BAN00035: 35 0.288414 0.376785 2.00000000 :BAN00036: 36 0.299156 0.394360 1.93053991 :BAN00037: 37 0.339331 0.423162 1.89530748 :BAN00038: 38 0.339788 0.429900 1.86855562 :BAN00039: 39 0.370072 0.524524 0.19909088 :BAN00040: 40 0.370635 0.554754 0.10650612 :BAN00041: 41 0.440388 0.662233 0.00000000 :BAN00042: 42 0.440424 0.679960 0.00000000 :BAN00043: 43 0.601732 0.820721 0.00000000 :BAN00044: 44 0.605904 0.839717 0.00000000 :BAN00045: 45 0.631779 0.911882 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88826 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235315 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2518 0.0254 2.1567 4.3516 0.0000 1.3185 1.2537 1.2140 2.4655 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1619 -0.2511 6.0947 -3.4384 0.0150 -0.5047 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1782 0.4136 0.2130 6.2368 0.3252 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.068351 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124356 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0773 -0.2018 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3723 0.1372 1.0559 0.2175 0.0579 0.3049 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.161163 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878271 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1370 -4.7848 6.0414 -2.6362 0.0086 -0.2625 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2398 0.1901 0.3353 0.2221 0.0986 0.2562 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.117398 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.295459988 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3366216879 = 26.1838645188 sum_i Sigma_oo(i)*n(i)/2= 81.9818977148 *n/2= 82.0278379733 :EORB -0.68959613513 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396336000 Ry :2S 001: 2S -59.322748760 Ry :2PP001: 2P* -51.024769883 Ry :2P 001: 2P -50.107362806 Ry :3S 001: 3S -5.988596453 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.468 0.000 0.000 -85.468 :1S 002: 1S -804.518863180 Ry :2S 002: 2S -99.917680412 Ry :2PP002: 2P* -88.775989137 Ry :2P 002: 2P -86.433456930 Ry :3S 002: 3S -11.515569315 Ry :3PP002: 3P* -7.843101202 Ry :3P 002: 3P -7.528853133 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.945 0.000 0.000 44.945 :1S 003: 1S -91.802662687 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055675 0.000000 14883.183320 14889.238995 :RTO002: 2 27.391168 0.000000 31233.449815 31260.840983 :RTO003: 3 71.058519 0.000000 1081.933867 1152.992385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346853 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231534 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782713 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273852 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231030 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783065 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009635 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000446 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000396 :DIS : CHARGE DISTANCE ( 0.0009635 for atom 1 spin 1) 0.0003492 :BIG check (qbig,qrms,qtot) 0.321D-03 0.394D-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 5.42155 DISTAN 0.0001951 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003599 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 1.0529 Expected 0.0162 Next 0.0142 All 1.0566 :INFO : Bounds 0.957D-01 0.200D+00 0.702D+01 0.957D-01 :DIRM : MEMORY 8/8 RESCALE 4.466 RED 1.053 PRED 0.016 NEXT 0.014 :INFO : DMIXM and Projections 0.957D-01 0.142D-01 :DIRP : |BROYD|= 0.170D-03 |PRATT|= 0.355D-03 ANGLE= 16.4 DEGREES :DIRB : |BROYD|= 0.765D-03 |PRATT|= 0.173D-02 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273923 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231005 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438328 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.064 0.000 0.000 17.064 partial forces :FOR003: 3.ATOM 89.499 0.000 0.000 -89.499 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.064 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.499 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.064000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.499000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE408:408. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42267E+00 :EFG001: EFG = 0.27738 *10**21 V / m**2 V20 TOT/SRF= 0.24022 0.02260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13869 0.00000 0.00000 -0.13869 0.00000 0.00000 0.00000 -0.13869 0.00000 0.00000 -0.13869 0.00000 0.00000 0.00000 0.27738 0.00000 0.00000 0.27738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.15658 *10**21 V / m**2 V20 TOT/SRF= -1.86765 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07829 0.00000 0.00000 1.07829 0.00000 0.00000 0.00000 1.07829 0.00000 0.00000 1.07829 0.00000 0.00000 0.00000 -2.15658 0.00000 0.00000 -2.15658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.11898 *10**21 V / m**2 V20 TOT/SRF= -0.96906 -0.02398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55949 0.00000 0.00000 0.55949 0.00000 0.00000 0.00000 0.55949 0.00000 0.00000 0.55949 0.00000 0.00000 0.00000 -1.11898 0.00000 0.00000 -1.11898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.649 0.000 0.000 102.649 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.487 0.000 0.000 -134.487 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130254E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130254E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235897E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3235897E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882703E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882703E-02 :DEN : DENSITY INTEGRALS = -6085.470373 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52133 -0.45870 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02791 0.52133 -0.54924 v5,v5c,v5x -1.21340 -0.45870 -0.75470 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992548 -5.0992200 -3.4992697 -3.4992697 -3.4931705 :EIG00006: -3.4931705 -3.4916249 -3.4902886 -2.6570138 -2.6570138 :EIG00011: -2.6567947 -2.6567947 -2.6545015 -2.6542082 -1.2935070 :EIG00016: -1.2933227 -1.2928295 -1.2925576 -1.2923118 -1.2923118 :EIG00021: -1.2919670 -1.2919670 -1.2913980 -1.2913416 -0.3411344 :EIG00026: -0.1913163 0.0511210 0.1608872 0.2200689 0.2200689 :EIG00031: 0.2371200 0.3191300 0.3271877 0.3271877 0.3352746 :EIG00036: 0.3943417 0.4075095 0.4075095 0.4364447 0.5386162 :EIG00041: 0.6562621 0.6799326 0.6799326 0.7233151 0.7359245 :EIG00046: 0.8017644 0.8206321 0.8206321 0.9998300 1.0036426 :EIG00051: 1.0964908 1.1741233 1.1741233 1.2265029 1.2308688 :EIG00056: 1.3162397 1.3192423 1.3192423 1.5213380 1.5213380 :EIG00061: 1.5232577 1.5232577 1.5713052 1.6143669 1.6515359 :EIG00066: 1.6515359 1.6727312 1.7213812 1.7273814 1.8539229 :EIG00071: 1.9641505 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182143 0.244379 2.00000000 :BAN00031: 31 0.222555 0.269330 2.00000000 :BAN00032: 32 0.236071 0.334695 2.00000000 :BAN00033: 33 0.265793 0.334695 2.00000000 :BAN00034: 34 0.273937 0.348751 2.00000000 :BAN00035: 35 0.288414 0.376789 2.00000000 :BAN00036: 36 0.299155 0.394346 1.93053435 :BAN00037: 37 0.339329 0.423165 1.89532988 :BAN00038: 38 0.339783 0.429903 1.86860407 :BAN00039: 39 0.370074 0.524523 0.19903705 :BAN00040: 40 0.370636 0.554753 0.10649465 :BAN00041: 41 0.440386 0.662234 0.00000000 :BAN00042: 42 0.440422 0.679960 0.00000000 :BAN00043: 43 0.601730 0.820720 0.00000000 :BAN00044: 44 0.605903 0.839716 0.00000000 :BAN00045: 45 0.631775 0.911882 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88826 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235333 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2518 0.0254 2.1567 4.3516 0.0000 1.3185 1.2538 1.2141 2.4655 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1619 -0.2511 6.0947 -3.4384 0.0150 -0.5047 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1782 0.4136 0.2130 6.2369 0.3252 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.075849 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124347 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0773 -0.2018 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3723 0.1372 1.0559 0.2175 0.0579 0.3049 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.161182 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878274 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1370 -4.7848 6.0414 -2.6362 0.0086 -0.2625 0.0015 -0.4342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2398 0.1901 0.3353 0.2221 0.0986 0.2562 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.117410 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.295524808 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3366216879 = 26.1838645188 sum_i Sigma_oo(i)*n(i)/2= 81.9818977148 *n/2= 82.0278379733 :EORB -0.68959613513 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396347596 Ry :2S 001: 2S -59.322762072 Ry :2PP001: 2P* -51.024783110 Ry :2P 001: 2P -50.107376038 Ry :3S 001: 3S -5.988602866 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.549 0.000 0.000 -85.549 :1S 002: 1S -804.518860142 Ry :2S 002: 2S -99.917677548 Ry :2PP002: 2P* -88.775986231 Ry :2P 002: 2P -86.433454029 Ry :3S 002: 3S -11.515567509 Ry :3PP002: 3P* -7.843099416 Ry :3P 002: 3P -7.528851370 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.957 0.000 0.000 44.957 :1S 003: 1S -91.802660307 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055616 0.000000 14883.183414 14889.239030 :RTO002: 2 27.391142 0.000000 31233.449693 31260.840834 :RTO003: 3 71.058558 0.000000 1081.933862 1152.992421 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240273 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347027 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273923 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231005 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008973 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000386 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000368 :DIS : CHARGE DISTANCE ( 0.0008973 for atom 1 spin 1) 0.0003243 :BIG check (qbig,qrms,qtot) 0.299D-03 0.367D-03 0.324D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42155 DISTAN 0.0001848 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003368 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 0.9414 Expected 0.0142 Next 0.0724 All 0.9364 :INFO : Bounds 0.102D+00 0.200D+00 0.138D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.592 RED 0.941 PRED 0.014 NEXT 0.072 :INFO : DMIXM and Projections 0.102D+00 0.724D-01 :DIRP : |BROYD|= 0.290D-02 |PRATT|= 0.370D-03 ANGLE= 17.7 DEGREES :DIRB : |BROYD|= 0.120D-01 |PRATT|= 0.174D-02 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349032 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230657 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783248 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438333 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.100 0.000 0.000 17.100 partial forces :FOR003: 3.ATOM 89.530 0.000 0.000 -89.530 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.100 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.530 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.100000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.530000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE409:409. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42282E+00 :EFG001: EFG = 0.19901 *10**21 V / m**2 V20 TOT/SRF= 0.17235 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09950 0.00000 0.00000 -0.09950 0.00000 0.00000 0.00000 -0.09950 0.00000 0.00000 -0.09950 0.00000 0.00000 0.00000 0.19901 0.00000 0.00000 0.19901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.15588 *10**21 V / m**2 V20 TOT/SRF= -1.86705 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07794 0.00000 0.00000 1.07794 0.00000 0.00000 0.00000 1.07794 0.00000 0.00000 1.07794 0.00000 0.00000 0.00000 -2.15588 0.00000 0.00000 -2.15588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43271E+00 :EFG003: EFG = -1.12287 *10**21 V / m**2 V20 TOT/SRF= -0.97244 -0.02411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56144 0.00000 0.00000 0.56144 0.00000 0.00000 0.00000 0.56144 0.00000 0.00000 0.56144 0.00000 0.00000 0.00000 -1.12287 0.00000 0.00000 -1.12287 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.490 0.000 0.000 104.490 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 135.145 0.000 0.000 -135.145 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125440E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125440E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227383E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227383E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884960E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884960E-02 :DEN : DENSITY INTEGRALS = -6085.465716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52121 -0.45868 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02803 0.52121 -0.54924 v5,v5c,v5x -1.21346 -0.45868 -0.75479 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992711 -5.0992364 -3.4994663 -3.4994663 -3.4933685 :EIG00006: -3.4933685 -3.4914814 -3.4901450 -2.6570324 -2.6570324 :EIG00011: -2.6568133 -2.6568133 -2.6545091 -2.6542158 -1.2934986 :EIG00016: -1.2933143 -1.2928212 -1.2925493 -1.2923031 -1.2923031 :EIG00021: -1.2919582 -1.2919582 -1.2913873 -1.2913310 -0.3411090 :EIG00026: -0.1912986 0.0511160 0.1608127 0.2201030 0.2201030 :EIG00031: 0.2369897 0.3191920 0.3272083 0.3272083 0.3353581 :EIG00036: 0.3941344 0.4075261 0.4075261 0.4362526 0.5385971 :EIG00041: 0.6562732 0.6799234 0.6799234 0.7233316 0.7358484 :EIG00046: 0.8018082 0.8205975 0.8205975 0.9998279 1.0036034 :EIG00051: 1.0964973 1.1741473 1.1741473 1.2264593 1.2308539 :EIG00056: 1.3162515 1.3192346 1.3192346 1.5213368 1.5213368 :EIG00061: 1.5232169 1.5232169 1.5712882 1.6144064 1.6515240 :EIG00066: 1.6515240 1.6727577 1.7213457 1.7274253 1.8539059 :EIG00071: 1.9641366 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182128 0.244368 2.00000000 :BAN00031: 31 0.222575 0.269326 2.00000000 :BAN00032: 32 0.236099 0.334718 2.00000000 :BAN00033: 33 0.265808 0.334718 2.00000000 :BAN00034: 34 0.273928 0.348795 2.00000000 :BAN00035: 35 0.288409 0.376846 2.00000000 :BAN00036: 36 0.299131 0.394139 1.93046896 :BAN00037: 37 0.339296 0.423190 1.89567059 :BAN00038: 38 0.339707 0.429933 1.86925966 :BAN00039: 39 0.370090 0.524514 0.19827076 :BAN00040: 40 0.370652 0.554731 0.10633003 :BAN00041: 41 0.440354 0.662239 0.00000000 :BAN00042: 42 0.440390 0.679951 0.00000000 :BAN00043: 43 0.601704 0.820708 0.00000000 :BAN00044: 44 0.605879 0.839703 0.00000000 :BAN00045: 45 0.631715 0.911877 0.00000000 Energy to separate low and high energystates: -0.00622 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88816 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235579 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4436 6.5082 6.2522 0.0254 2.1566 4.3516 0.0000 1.3179 1.2552 1.2147 2.4644 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1619 -0.2511 6.0947 -3.4385 0.0150 -0.5046 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2818 0.1782 0.4135 0.2130 6.2373 0.3252 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.182558 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6301 -0.2164 0.0773 -0.2018 9.9194 -1.2921 0.0002 -2.0339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3723 0.1372 1.0558 0.2175 0.0579 0.3049 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.161160 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878301 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1370 -4.7848 6.0414 -2.6363 0.0086 -0.2624 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2398 0.1901 0.3353 0.2221 0.0986 0.2562 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.117603 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296907914 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3366216879 = 26.1838645188 sum_i Sigma_oo(i)*n(i)/2= 81.9818977148 *n/2= 82.0278379733 :EORB -0.68959613513 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396506139 Ry :2S 001: 2S -59.322952008 Ry :2PP001: 2P* -51.024970919 Ry :2P 001: 2P -50.107563991 Ry :3S 001: 3S -5.988697360 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.874 0.000 0.000 -86.874 :1S 002: 1S -804.518833444 Ry :2S 002: 2S -99.917655889 Ry :2PP002: 2P* -88.775963676 Ry :2P 002: 2P -86.433431586 Ry :3S 002: 3S -11.515558288 Ry :3PP002: 3P* -7.843090264 Ry :3P 002: 3P -7.528842417 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.143 0.000 0.000 45.143 :1S 003: 1S -91.802643519 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.054773 0.000000 14883.184552 14889.239325 :RTO002: 2 27.390938 0.000000 31233.449285 31260.840223 :RTO003: 3 71.059168 0.000000 1081.933790 1152.992958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5237015 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349495 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230330 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349032 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230657 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783248 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000779 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000459 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000446 :DIS : CHARGE DISTANCE ( 0.0000779 for atom 1 spin 1) 0.0000562 :BIG check (qbig,qrms,qtot) 0.260D-04 0.412D-04 0.562D-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 5.42159 DISTAN 0.0000343 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000236 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 0.1403 Expected 0.0724 Next 0.9111 All 0.0778 :INFO : Bounds 0.200D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.227 RED 0.140 PRED 0.072 NEXT 0.911 :INFO : DMIXM and Projections 0.110D+00 0.911D+00 :DIRP : |BROYD|= 0.645D-04 |PRATT|= 0.678D-04 ANGLE= 44.1 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.145D-03 ANGLE= 54.9 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349062 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230630 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783232 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.438410 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.616 0.000 0.000 17.616 partial forces :FOR003: 3.ATOM 90.002 0.000 0.000 -90.002 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.616 partial forces :FCA003: 3.ATOM 0.000 0.000 -90.002 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.616000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -90.002000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE410:410. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42281E+00 :EFG001: EFG = 0.20142 *10**21 V / m**2 V20 TOT/SRF= 0.17443 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10071 0.00000 0.00000 -0.10071 0.00000 0.00000 0.00000 -0.10071 0.00000 0.00000 -0.10071 0.00000 0.00000 0.00000 0.20142 0.00000 0.00000 0.20142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.15647 *10**21 V / m**2 V20 TOT/SRF= -1.86756 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07824 0.00000 0.00000 1.07824 0.00000 0.00000 0.00000 1.07824 0.00000 0.00000 1.07824 0.00000 0.00000 0.00000 -2.15647 0.00000 0.00000 -2.15647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43272E+00 :EFG003: EFG = -1.12275 *10**21 V / m**2 V20 TOT/SRF= -0.97233 -0.02411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56138 0.00000 0.00000 0.56138 0.00000 0.00000 0.00000 0.56138 0.00000 0.00000 0.56138 0.00000 0.00000 0.00000 -1.12275 0.00000 0.00000 -1.12275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.354 0.000 0.000 104.354 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 135.075 0.000 0.000 -135.075 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125494E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125494E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227407E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227407E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884933E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884933E-02 :DEN : DENSITY INTEGRALS = -6085.465882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52122 -0.45868 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02802 0.52122 -0.54924 v5,v5c,v5x -1.21346 -0.45868 -0.75478 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992722 -5.0992375 -3.4994574 -3.4994574 -3.4933595 :EIG00006: -3.4933595 -3.4914789 -3.4901426 -2.6570335 -2.6570335 :EIG00011: -2.6568144 -2.6568144 -2.6545107 -2.6542174 -1.2935029 :EIG00016: -1.2933186 -1.2928255 -1.2925536 -1.2923072 -1.2923072 :EIG00021: -1.2919623 -1.2919623 -1.2913914 -1.2913351 -0.3411108 :EIG00026: -0.1913000 0.0511166 0.1608140 0.2201037 0.2201037 :EIG00031: 0.2369942 0.3191941 0.3272095 0.3272095 0.3353596 :EIG00036: 0.3941420 0.4075265 0.4075265 0.4362605 0.5385986 :EIG00041: 0.6562717 0.6799251 0.6799251 0.7233333 0.7358504 :EIG00046: 0.8018074 0.8205992 0.8205992 0.9998285 1.0036051 :EIG00051: 1.0964985 1.1741457 1.1741457 1.2264618 1.2308547 :EIG00056: 1.3162507 1.3192348 1.3192348 1.5213364 1.5213364 :EIG00061: 1.5232192 1.5232192 1.5712888 1.6144033 1.6515253 :EIG00066: 1.6515253 1.6727583 1.7213475 1.7274225 1.8539072 :EIG00071: 1.9641382 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182127 0.244370 2.00000000 :BAN00031: 31 0.222575 0.269329 2.00000000 :BAN00032: 32 0.236098 0.334720 2.00000000 :BAN00033: 33 0.265808 0.334720 2.00000000 :BAN00034: 34 0.273930 0.348798 2.00000000 :BAN00035: 35 0.288411 0.376847 2.00000000 :BAN00036: 36 0.299134 0.394146 1.93047161 :BAN00037: 37 0.339299 0.423189 1.89566223 :BAN00038: 38 0.339711 0.429932 1.86924583 :BAN00039: 39 0.370093 0.524516 0.19828391 :BAN00040: 40 0.370655 0.554732 0.10633642 :BAN00041: 41 0.440358 0.662238 0.00000000 :BAN00042: 42 0.440395 0.679952 0.00000000 :BAN00043: 43 0.601706 0.820710 0.00000000 :BAN00044: 44 0.605881 0.839703 0.00000000 :BAN00045: 45 0.631718 0.911877 0.00000000 Energy to separate low and high energystates: -0.00622 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88817 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5082 6.2515 0.0254 2.1567 4.3515 0.0000 1.3193 1.2583 1.2123 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2513 6.0939 -3.4390 0.0152 -0.4993 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1786 0.4143 0.2127 6.2363 0.3252 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.183986 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124119 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6393 -0.2158 0.0745 -0.2030 9.9193 -1.2921 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0584 0.2171 0.0580 0.3049 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.175761 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878510 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1344 -4.7904 6.0413 -2.6363 0.0087 -0.2612 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2425 0.1892 0.3354 0.2220 0.0986 0.2564 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118125 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.297176447 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3176973969 = 26.1808964102 sum_i Sigma_oo(i)*n(i)/2= 81.9633169529 *n/2= 81.9944008006 :EORB -0.687462780684 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396484872 Ry :2S 001: 2S -59.322933806 Ry :2PP001: 2P* -51.024952178 Ry :2P 001: 2P -50.107545301 Ry :3S 001: 3S -5.988689880 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.798 0.000 0.000 -86.798 :1S 002: 1S -804.518842271 Ry :2S 002: 2S -99.917663410 Ry :2PP002: 2P* -88.775971421 Ry :2P 002: 2P -86.433439303 Ry :3S 002: 3S -11.515562798 Ry :3PP002: 3P* -7.843094732 Ry :3P 002: 3P -7.528846830 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.129 0.000 0.000 45.129 :1S 003: 1S -91.802649949 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055271 0.000000 14883.184422 14889.239693 :RTO002: 2 27.391387 0.000000 31233.449392 31260.840779 :RTO003: 3 71.059715 0.000000 1081.933801 1152.993516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342946 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229170 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274151 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349062 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230630 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783232 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005747 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001731 :DIS : CHARGE DISTANCE ( 0.0005747 for atom 1 spin 1) 0.0002992 :BIG check (qbig,qrms,qtot) 0.192D-03 0.253D-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 5.42157 DISTAN 0.0001125 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002792 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 8.6776 Expected 0.9111 Next 0.0843 All 10.5286 :INFO : Bounds 0.549D-01 0.200D+00 0.119D+01 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 4.284 RED 8.678 PRED 0.911 NEXT 0.084 :INFO : DMIXM and Projections 0.549D-01 0.843D-01 :DIRP : |BROYD|= 0.481D-04 |PRATT|= 0.113D-03 ANGLE= 82.3 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.764D-03 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230642 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783238 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436554 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.556 0.000 0.000 17.556 partial forces :FOR003: 3.ATOM 89.946 0.000 0.000 -89.946 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.556 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.946 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.556000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.946000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE411:411. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42281E+00 :EFG001: EFG = 0.20154 *10**21 V / m**2 V20 TOT/SRF= 0.17454 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10077 0.00000 0.00000 -0.10077 0.00000 0.00000 0.00000 -0.10077 0.00000 0.00000 -0.10077 0.00000 0.00000 0.00000 0.20154 0.00000 0.00000 0.20154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.15638 *10**21 V / m**2 V20 TOT/SRF= -1.86748 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07819 0.00000 0.00000 1.07819 0.00000 0.00000 0.00000 1.07819 0.00000 0.00000 1.07819 0.00000 0.00000 0.00000 -2.15638 0.00000 0.00000 -2.15638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43272E+00 :EFG003: EFG = -1.12276 *10**21 V / m**2 V20 TOT/SRF= -0.97234 -0.02411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56138 0.00000 0.00000 0.56138 0.00000 0.00000 0.00000 0.56138 0.00000 0.00000 0.56138 0.00000 0.00000 0.00000 -1.12276 0.00000 0.00000 -1.12276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.385 0.000 0.000 104.385 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 135.094 0.000 0.000 -135.094 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125563E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125563E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227520E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227520E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884903E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884903E-02 :DEN : DENSITY INTEGRALS = -6085.465730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52122 -0.45868 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02802 0.52122 -0.54924 v5,v5c,v5x -1.21346 -0.45868 -0.75478 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992709 -5.0992362 -3.4994609 -3.4994609 -3.4933631 :EIG00006: -3.4933631 -3.4914845 -3.4901482 -2.6570321 -2.6570321 :EIG00011: -2.6568130 -2.6568130 -2.6545093 -2.6542160 -1.2935014 :EIG00016: -1.2933170 -1.2928240 -1.2925521 -1.2923057 -1.2923057 :EIG00021: -1.2919608 -1.2919608 -1.2913899 -1.2913336 -0.3411105 :EIG00026: -0.1912998 0.0511163 0.1608134 0.2201015 0.2201015 :EIG00031: 0.2369923 0.3191908 0.3272073 0.3272073 0.3353560 :EIG00036: 0.3941396 0.4075252 0.4075252 0.4362575 0.5385983 :EIG00041: 0.6562722 0.6799238 0.6799238 0.7233319 0.7358499 :EIG00046: 0.8018070 0.8205990 0.8205990 0.9998281 1.0036049 :EIG00051: 1.0964976 1.1741460 1.1741460 1.2264614 1.2308547 :EIG00056: 1.3162509 1.3192347 1.3192347 1.5213366 1.5213366 :EIG00061: 1.5232189 1.5232189 1.5712888 1.6144040 1.6515247 :EIG00066: 1.6515247 1.6727575 1.7213467 1.7274231 1.8539070 :EIG00071: 1.9641375 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182127 0.244368 2.00000000 :BAN00031: 31 0.222574 0.269326 2.00000000 :BAN00032: 32 0.236097 0.334717 2.00000000 :BAN00033: 33 0.265807 0.334717 2.00000000 :BAN00034: 34 0.273928 0.348794 2.00000000 :BAN00035: 35 0.288409 0.376845 2.00000000 :BAN00036: 36 0.299132 0.394144 1.93047079 :BAN00037: 37 0.339296 0.423188 1.89566270 :BAN00038: 38 0.339709 0.429931 1.86924531 :BAN00039: 39 0.370089 0.524515 0.19828737 :BAN00040: 40 0.370651 0.554731 0.10633382 :BAN00041: 41 0.440355 0.662239 0.00000000 :BAN00042: 42 0.440391 0.679951 0.00000000 :BAN00043: 43 0.601705 0.820709 0.00000000 :BAN00044: 44 0.605880 0.839703 0.00000000 :BAN00045: 45 0.631717 0.911877 0.00000000 Energy to separate low and high energystates: -0.00622 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88817 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234950 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5082 6.2515 0.0254 2.1567 4.3515 0.0000 1.3193 1.2583 1.2123 2.4617 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2513 6.0939 -3.4390 0.0152 -0.4993 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1786 0.4143 0.2127 6.2363 0.3252 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.183252 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124112 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6393 -0.2158 0.0745 -0.2030 9.9193 -1.2921 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0584 0.2171 0.0580 0.3049 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.175742 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878506 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1344 -4.7904 6.0413 -2.6363 0.0087 -0.2612 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2425 0.1892 0.3354 0.2220 0.0986 0.2564 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118118 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.297217503 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3176973969 = 26.1808964102 sum_i Sigma_oo(i)*n(i)/2= 81.9633169529 *n/2= 81.9944008006 :EORB -0.687462780684 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396496322 Ry :2S 001: 2S -59.322943047 Ry :2PP001: 2P* -51.024961758 Ry :2P 001: 2P -50.107554850 Ry :3S 001: 3S -5.988694366 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.808 0.000 0.000 -86.808 :1S 002: 1S -804.518839007 Ry :2S 002: 2S -99.917660620 Ry :2PP002: 2P* -88.775968548 Ry :2P 002: 2P -86.433436440 Ry :3S 002: 3S -11.515561162 Ry :3PP002: 3P* -7.843093113 Ry :3P 002: 3P -7.528845233 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.132 0.000 0.000 45.132 :1S 003: 1S -91.802646476 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055263 0.000000 14883.184493 14889.239756 :RTO002: 2 27.391353 0.000000 31233.449327 31260.840680 :RTO003: 3 71.059650 0.000000 1081.933798 1152.993448 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5247979 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2343202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229094 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274175 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349033 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230642 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001575 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001693 :DIS : CHARGE DISTANCE ( 0.0005449 for atom 1 spin 1) 0.0002906 :BIG check (qbig,qrms,qtot) 0.182D-03 0.242D-03 0.291D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42158 DISTAN 0.0001123 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002740 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 0.9899 Expected 0.0843 Next 0.0610 All 0.9817 :INFO : Bounds 0.559D-01 0.200D+00 0.164D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.338 RED 0.990 PRED 0.084 NEXT 0.061 :INFO : DMIXM and Projections 0.559D-01 0.610D-01 :DIRP : |BROYD|= 0.191D-03 |PRATT|= 0.116D-03 ANGLE= 95.8 DEGREES :DIRB : |BROYD|= 0.601D-03 |PRATT|= 0.764D-03 ANGLE= 131.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274083 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230626 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783218 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436560 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.577 0.000 0.000 17.577 partial forces :FOR003: 3.ATOM 89.962 0.000 0.000 -89.962 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.577 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.962 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.577000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.962000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE412:412. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42281E+00 :EFG001: EFG = 0.19961 *10**21 V / m**2 V20 TOT/SRF= 0.17286 0.02255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09980 0.00000 0.00000 -0.09980 0.00000 0.00000 0.00000 -0.09980 0.00000 0.00000 -0.09980 0.00000 0.00000 0.00000 0.19961 0.00000 0.00000 0.19961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.15654 *10**21 V / m**2 V20 TOT/SRF= -1.86762 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07827 0.00000 0.00000 1.07827 0.00000 0.00000 0.00000 1.07827 0.00000 0.00000 1.07827 0.00000 0.00000 0.00000 -2.15654 0.00000 0.00000 -2.15654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43272E+00 :EFG003: EFG = -1.12278 *10**21 V / m**2 V20 TOT/SRF= -0.97236 -0.02410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56139 0.00000 0.00000 0.56139 0.00000 0.00000 0.00000 0.56139 0.00000 0.00000 0.56139 0.00000 0.00000 0.00000 -1.12278 0.00000 0.00000 -1.12278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.359 0.000 0.000 104.359 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 135.063 0.000 0.000 -135.063 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125261E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125261E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227033E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227033E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885021E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885021E-02 :DEN : DENSITY INTEGRALS = -6085.465968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52122 -0.45868 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02802 0.52122 -0.54924 v5,v5c,v5x -1.21347 -0.45868 -0.75478 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992748 -5.0992401 -3.4994573 -3.4994573 -3.4933594 :EIG00006: -3.4933594 -3.4914693 -3.4901330 -2.6570362 -2.6570362 :EIG00011: -2.6568171 -2.6568171 -2.6545134 -2.6542200 -1.2935036 :EIG00016: -1.2933193 -1.2928263 -1.2925544 -1.2923080 -1.2923080 :EIG00021: -1.2919631 -1.2919631 -1.2913922 -1.2913358 -0.3411105 :EIG00026: -0.1912995 0.0511166 0.1608128 0.2201073 0.2201073 :EIG00031: 0.2369938 0.3191993 0.3272126 0.3272126 0.3353656 :EIG00036: 0.3941404 0.4075286 0.4075286 0.4362602 0.5385984 :EIG00041: 0.6562713 0.6799268 0.6799268 0.7233352 0.7358492 :EIG00046: 0.8018091 0.8205985 0.8205985 0.9998288 1.0036040 :EIG00051: 1.0964996 1.1741458 1.1741458 1.2264615 1.2308542 :EIG00056: 1.3162510 1.3192348 1.3192348 1.5213359 1.5213359 :EIG00061: 1.5232187 1.5232187 1.5712882 1.6144029 1.6515256 :EIG00066: 1.6515256 1.6727599 1.7213478 1.7274224 1.8539066 :EIG00071: 1.9641387 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182127 0.244372 2.00000000 :BAN00031: 31 0.222578 0.269331 2.00000000 :BAN00032: 32 0.236099 0.334723 2.00000000 :BAN00033: 33 0.265810 0.334723 2.00000000 :BAN00034: 34 0.273932 0.348803 2.00000000 :BAN00035: 35 0.288415 0.376850 2.00000000 :BAN00036: 36 0.299135 0.394145 1.93047152 :BAN00037: 37 0.339302 0.423191 1.89566929 :BAN00038: 38 0.339713 0.429934 1.86925993 :BAN00039: 39 0.370098 0.524518 0.19826308 :BAN00040: 40 0.370660 0.554732 0.10633618 :BAN00041: 41 0.440361 0.662238 0.00000000 :BAN00042: 42 0.440398 0.679954 0.00000000 :BAN00043: 43 0.601707 0.820710 0.00000000 :BAN00044: 44 0.605883 0.839703 0.00000000 :BAN00045: 45 0.631718 0.911877 0.00000000 Energy to separate low and high energystates: -0.00622 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88817 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5082 6.2515 0.0254 2.1567 4.3515 0.0000 1.3193 1.2583 1.2123 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2513 6.0939 -3.4390 0.0152 -0.4993 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1786 0.4143 0.2127 6.2363 0.3252 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.187097 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6393 -0.2158 0.0745 -0.2030 9.9193 -1.2921 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0584 0.2171 0.0580 0.3049 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.175819 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878517 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1344 -4.7904 6.0413 -2.6363 0.0087 -0.2612 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2425 0.1892 0.3354 0.2220 0.0986 0.2564 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118135 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.297150602 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3176973969 = 26.1808964102 sum_i Sigma_oo(i)*n(i)/2= 81.9633169529 *n/2= 81.9944008006 :EORB -0.687462780684 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396475910 Ry :2S 001: 2S -59.322927681 Ry :2PP001: 2P* -51.024945673 Ry :2P 001: 2P -50.107538830 Ry :3S 001: 3S -5.988686614 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.820 0.000 0.000 -86.820 :1S 002: 1S -804.518845562 Ry :2S 002: 2S -99.917665967 Ry :2PP002: 2P* -88.775974107 Ry :2P 002: 2P -86.433441973 Ry :3S 002: 3S -11.515563663 Ry :3PP002: 3P* -7.843095582 Ry :3P 002: 3P -7.528847652 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.131 0.000 0.000 45.131 :1S 003: 1S -91.802654139 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055262 0.000000 14883.184415 14889.239677 :RTO002: 2 27.391407 0.000000 31233.449556 31260.840963 :RTO003: 3 71.059834 0.000000 1081.933799 1152.993633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248525 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229218 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274083 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230626 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783218 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005939 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001450 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001800 :DIS : CHARGE DISTANCE ( 0.0005939 for atom 1 spin 1) 0.0003063 :BIG check (qbig,qrms,qtot) 0.198D-03 0.260D-03 0.306D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42157 DISTAN 0.0001138 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002883 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 1.0331 Expected 0.0610 Next 0.0368 All 1.0514 :INFO : Bounds 0.532D-01 0.200D+00 0.272D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.398 RED 1.033 PRED 0.061 NEXT 0.037 :INFO : DMIXM and Projections 0.532D-01 0.368D-01 :DIRP : |BROYD|= 0.370D-03 |PRATT|= 0.113D-03 ANGLE= 109.8 DEGREES :DIRB : |BROYD|= 0.922D-03 |PRATT|= 0.764D-03 ANGLE= 142.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230763 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.539 0.000 0.000 17.539 partial forces :FOR003: 3.ATOM 89.932 0.000 0.000 -89.932 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.539 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.932 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.539000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.932000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE413:413. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42281E+00 :EFG001: EFG = 0.20025 *10**21 V / m**2 V20 TOT/SRF= 0.17342 0.02253 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10012 0.00000 0.00000 -0.10012 0.00000 0.00000 0.00000 -0.10012 0.00000 0.00000 -0.10012 0.00000 0.00000 0.00000 0.20025 0.00000 0.00000 0.20025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.15627 *10**21 V / m**2 V20 TOT/SRF= -1.86738 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07813 0.00000 0.00000 1.07813 0.00000 0.00000 0.00000 1.07813 0.00000 0.00000 1.07813 0.00000 0.00000 0.00000 -2.15627 0.00000 0.00000 -2.15627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43271E+00 :EFG003: EFG = -1.12242 *10**21 V / m**2 V20 TOT/SRF= -0.97205 -0.02409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56121 0.00000 0.00000 0.56121 0.00000 0.00000 0.00000 0.56121 0.00000 0.00000 0.56121 0.00000 0.00000 0.00000 -1.12242 0.00000 0.00000 -1.12242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.381 0.000 0.000 104.381 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 135.036 0.000 0.000 -135.036 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124836E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124836E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226526E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226526E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885088E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885088E-02 :DEN : DENSITY INTEGRALS = -6085.466325 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52121 -0.45868 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02802 0.52121 -0.54924 v5,v5c,v5x -1.21347 -0.45868 -0.75478 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992819 -5.0992472 -3.4994502 -3.4994502 -3.4933522 :EIG00006: -3.4933522 -3.4914652 -3.4901288 -2.6570428 -2.6570428 :EIG00011: -2.6568237 -2.6568237 -2.6545210 -2.6542277 -1.2934971 :EIG00016: -1.2933127 -1.2928200 -1.2925481 -1.2923022 -1.2923022 :EIG00021: -1.2919574 -1.2919574 -1.2913866 -1.2913303 -0.3411093 :EIG00026: -0.1912965 0.0511149 0.1608134 0.2201116 0.2201116 :EIG00031: 0.2369991 0.3192023 0.3272171 0.3272171 0.3353698 :EIG00036: 0.3941457 0.4075309 0.4075309 0.4362682 0.5385976 :EIG00041: 0.6562703 0.6799310 0.6799310 0.7233360 0.7358497 :EIG00046: 0.8018108 0.8205968 0.8205968 0.9998274 1.0035999 :EIG00051: 1.0965001 1.1741446 1.1741446 1.2264622 1.2308523 :EIG00056: 1.3162526 1.3192359 1.3192359 1.5213337 1.5213337 :EIG00061: 1.5232180 1.5232180 1.5712862 1.6143991 1.6515251 :EIG00066: 1.6515251 1.6727607 1.7213491 1.7274191 1.8539026 :EIG00071: 1.9641398 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182126 0.244374 2.00000000 :BAN00031: 31 0.222581 0.269335 2.00000000 :BAN00032: 32 0.236099 0.334728 2.00000000 :BAN00033: 33 0.265810 0.334728 2.00000000 :BAN00034: 34 0.273935 0.348808 2.00000000 :BAN00035: 35 0.288419 0.376852 2.00000000 :BAN00036: 36 0.299137 0.394150 1.93047361 :BAN00037: 37 0.339305 0.423193 1.89566432 :BAN00038: 38 0.339717 0.429936 1.86925229 :BAN00039: 39 0.370103 0.524520 0.19826651 :BAN00040: 40 0.370665 0.554732 0.10634326 :BAN00041: 41 0.440366 0.662237 0.00000000 :BAN00042: 42 0.440402 0.679958 0.00000000 :BAN00043: 43 0.601708 0.820710 0.00000000 :BAN00044: 44 0.605883 0.839703 0.00000000 :BAN00045: 45 0.631719 0.911878 0.00000000 Energy to separate low and high energystates: -0.00622 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88817 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5082 6.2515 0.0254 2.1567 4.3515 0.0000 1.3193 1.2583 1.2123 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2513 6.0939 -3.4389 0.0152 -0.4993 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1786 0.4143 0.2127 6.2362 0.3252 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.186554 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124120 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6393 -0.2158 0.0745 -0.2030 9.9193 -1.2921 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0584 0.2171 0.0580 0.3049 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.176121 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878532 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1344 -4.7904 6.0413 -2.6363 0.0087 -0.2612 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2425 0.1892 0.3354 0.2220 0.0986 0.2564 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118135 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296987479 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3176973969 = 26.1808964102 sum_i Sigma_oo(i)*n(i)/2= 81.9633169529 *n/2= 81.9944008006 :EORB -0.687462780684 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396472225 Ry :2S 001: 2S -59.322922145 Ry :2PP001: 2P* -51.024940382 Ry :2P 001: 2P -50.107533515 Ry :3S 001: 3S -5.988680323 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.877 0.000 0.000 -86.877 :1S 002: 1S -804.518847177 Ry :2S 002: 2S -99.917665181 Ry :2PP002: 2P* -88.775973751 Ry :2P 002: 2P -86.433441565 Ry :3S 002: 3S -11.515557550 Ry :3PP002: 3P* -7.843089488 Ry :3P 002: 3P -7.528841487 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.129 0.000 0.000 45.129 :1S 003: 1S -91.802660042 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055267 0.000000 14883.184755 14889.240022 :RTO002: 2 27.391315 0.000000 31233.450371 31260.841686 :RTO003: 3 71.060128 0.000000 1081.933763 1152.993891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5249055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229181 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785317 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273690 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230763 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006363 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002032 :DIS : CHARGE DISTANCE ( 0.0006363 for atom 1 spin 1) 0.0003323 :BIG check (qbig,qrms,qtot) 0.212D-03 0.280D-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 5.42157 DISTAN 0.0001227 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003072 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 1.0720 Expected 0.0368 Next 0.0345 All 1.0658 :INFO : Bounds 0.499D-01 0.200D+00 0.290D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.460 RED 1.072 PRED 0.037 NEXT 0.034 :INFO : DMIXM and Projections 0.499D-01 0.345D-01 :DIRP : |BROYD|= 0.869D-04 |PRATT|= 0.116D-03 ANGLE= 125.3 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.764D-03 ANGLE= 145.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273575 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230808 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783091 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436541 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.504 0.000 0.000 17.504 partial forces :FOR003: 3.ATOM 89.907 0.000 0.000 -89.907 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.504 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.907 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.504000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.907000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE414:414. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42281E+00 :EFG001: EFG = 0.20033 *10**21 V / m**2 V20 TOT/SRF= 0.17349 0.02253 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10016 0.00000 0.00000 -0.10016 0.00000 0.00000 0.00000 -0.10016 0.00000 0.00000 -0.10016 0.00000 0.00000 0.00000 0.20033 0.00000 0.00000 0.20033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.15604 *10**21 V / m**2 V20 TOT/SRF= -1.86719 -0.01057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07802 0.00000 0.00000 1.07802 0.00000 0.00000 0.00000 1.07802 0.00000 0.00000 1.07802 0.00000 0.00000 0.00000 -2.15604 0.00000 0.00000 -2.15604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43271E+00 :EFG003: EFG = -1.12234 *10**21 V / m**2 V20 TOT/SRF= -0.97197 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56117 0.00000 0.00000 0.56117 0.00000 0.00000 0.00000 0.56117 0.00000 0.00000 0.56117 0.00000 0.00000 0.00000 -1.12234 0.00000 0.00000 -1.12234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.434 0.000 0.000 104.434 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 135.050 0.000 0.000 -135.050 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124744E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124744E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226412E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226412E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885111E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885111E-02 :DEN : DENSITY INTEGRALS = -6085.466486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52121 -0.45868 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02803 0.52121 -0.54923 v5,v5c,v5x -1.21346 -0.45868 -0.75478 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992834 -5.0992486 -3.4994482 -3.4994482 -3.4933502 :EIG00006: -3.4933502 -3.4914641 -3.4901277 -2.6570441 -2.6570441 :EIG00011: -2.6568250 -2.6568250 -2.6545225 -2.6542292 -1.2934943 :EIG00016: -1.2933100 -1.2928172 -1.2925454 -1.2922997 -1.2922997 :EIG00021: -1.2919549 -1.2919549 -1.2913842 -1.2913278 -0.3411084 :EIG00026: -0.1912953 0.0511145 0.1608145 0.2201133 0.2201133 :EIG00031: 0.2370013 0.3192031 0.3272187 0.3272187 0.3353710 :EIG00036: 0.3941475 0.4075319 0.4075319 0.4362707 0.5385969 :EIG00041: 0.6562705 0.6799320 0.6799320 0.7233358 0.7358503 :EIG00046: 0.8018111 0.8205961 0.8205961 0.9998271 1.0035986 :EIG00051: 1.0965000 1.1741449 1.1741449 1.2264618 1.2308516 :EIG00056: 1.3162531 1.3192362 1.3192362 1.5213333 1.5213333 :EIG00061: 1.5232173 1.5232173 1.5712856 1.6143991 1.6515248 :EIG00066: 1.6515248 1.6727606 1.7213496 1.7274190 1.8539012 :EIG00071: 1.9641397 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182127 0.244375 2.00000000 :BAN00031: 31 0.222582 0.269336 2.00000000 :BAN00032: 32 0.236100 0.334730 2.00000000 :BAN00033: 33 0.265811 0.334730 2.00000000 :BAN00034: 34 0.273936 0.348809 2.00000000 :BAN00035: 35 0.288420 0.376853 2.00000000 :BAN00036: 36 0.299137 0.394152 1.93047396 :BAN00037: 37 0.339307 0.423194 1.89566198 :BAN00038: 38 0.339718 0.429937 1.86924872 :BAN00039: 39 0.370105 0.524520 0.19826971 :BAN00040: 40 0.370667 0.554732 0.10634564 :BAN00041: 41 0.440367 0.662237 0.00000000 :BAN00042: 42 0.440403 0.679959 0.00000000 :BAN00043: 43 0.601708 0.820710 0.00000000 :BAN00044: 44 0.605883 0.839703 0.00000000 :BAN00045: 45 0.631719 0.911878 0.00000000 Energy to separate low and high energystates: -0.00622 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88817 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234849 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5082 6.2514 0.0254 2.1567 4.3515 0.0000 1.3193 1.2583 1.2123 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2513 6.0939 -3.4389 0.0152 -0.4993 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1786 0.4143 0.2127 6.2362 0.3252 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.186365 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124119 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6393 -0.2158 0.0745 -0.2030 9.9193 -1.2921 0.0002 -2.0391 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0584 0.2171 0.0580 0.3049 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.176186 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878537 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1344 -4.7904 6.0413 -2.6363 0.0087 -0.2612 0.0015 -0.4338 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2425 0.1892 0.3354 0.2220 0.0986 0.2564 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118139 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296904087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3176973969 = 26.1808964102 sum_i Sigma_oo(i)*n(i)/2= 81.9633169529 *n/2= 81.9944008006 :EORB -0.687462780684 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396473737 Ry :2S 001: 2S -59.322922400 Ry :2PP001: 2P* -51.024940821 Ry :2P 001: 2P -50.107533936 Ry :3S 001: 3S -5.988678686 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.919 0.000 0.000 -86.919 :1S 002: 1S -804.518845272 Ry :2S 002: 2S -99.917663048 Ry :2PP002: 2P* -88.775971662 Ry :2P 002: 2P -86.433439471 Ry :3S 002: 3S -11.515554837 Ry :3PP002: 3P* -7.843086788 Ry :3P 002: 3P -7.528838783 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.133 0.000 0.000 45.133 :1S 003: 1S -91.802659458 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055258 0.000000 14883.184861 14889.240119 :RTO002: 2 27.391281 0.000000 31233.450544 31260.841825 :RTO003: 3 71.060186 0.000000 1081.933751 1152.993937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5249233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342189 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229168 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273575 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230808 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783091 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001615 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002106 :DIS : CHARGE DISTANCE ( 0.0006457 for atom 1 spin 1) 0.0003393 :BIG check (qbig,qrms,qtot) 0.215D-03 0.285D-03 0.339D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42157 DISTAN 0.0001257 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003123 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 1.0206 Expected 0.0345 Next 0.0319 All 1.0169 :INFO : Bounds 0.491D-01 0.200D+00 0.314D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 4.520 RED 1.021 PRED 0.034 NEXT 0.032 :INFO : DMIXM and Projections 0.491D-01 0.319D-01 :DIRP : |BROYD|= 0.688D-04 |PRATT|= 0.119D-03 ANGLE= 27.3 DEGREES :DIRB : |BROYD|= 0.358D-03 |PRATT|= 0.765D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273702 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349305 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230753 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436537 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.515 0.000 0.000 17.515 partial forces :FOR003: 3.ATOM 89.917 0.000 0.000 -89.917 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.515 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.917 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.515000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.917000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE415:415. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42281E+00 :EFG001: EFG = 0.20073 *10**21 V / m**2 V20 TOT/SRF= 0.17383 0.02252 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10036 0.00000 0.00000 -0.10036 0.00000 0.00000 0.00000 -0.10036 0.00000 0.00000 -0.10036 0.00000 0.00000 0.00000 0.20073 0.00000 0.00000 0.20073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.15669 *10**21 V / m**2 V20 TOT/SRF= -1.86775 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07835 0.00000 0.00000 1.07835 0.00000 0.00000 0.00000 1.07835 0.00000 0.00000 1.07835 0.00000 0.00000 0.00000 -2.15669 0.00000 0.00000 -2.15669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43271E+00 :EFG003: EFG = -1.12236 *10**21 V / m**2 V20 TOT/SRF= -0.97199 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56118 0.00000 0.00000 0.56118 0.00000 0.00000 0.00000 0.56118 0.00000 0.00000 0.56118 0.00000 0.00000 0.00000 -1.12236 0.00000 0.00000 -1.12236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.275 0.000 0.000 104.275 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.987 0.000 0.000 -134.987 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124784E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124784E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226511E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226511E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885049E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885049E-02 :DEN : DENSITY INTEGRALS = -6085.466098 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52122 -0.45869 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02802 0.52122 -0.54924 v5,v5c,v5x -1.21347 -0.45869 -0.75478 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992834 -5.0992486 -3.4994510 -3.4994510 -3.4933530 :EIG00006: -3.4933530 -3.4914675 -3.4901311 -2.6570443 -2.6570443 :EIG00011: -2.6568252 -2.6568252 -2.6545229 -2.6542296 -1.2934987 :EIG00016: -1.2933144 -1.2928217 -1.2925498 -1.2923039 -1.2923039 :EIG00021: -1.2919590 -1.2919590 -1.2913883 -1.2913319 -0.3411106 :EIG00026: -0.1912972 0.0511145 0.1608111 0.2201096 0.2201096 :EIG00031: 0.2369971 0.3192013 0.3272154 0.3272154 0.3353682 :EIG00036: 0.3941446 0.4075294 0.4075294 0.4362672 0.5385985 :EIG00041: 0.6562692 0.6799310 0.6799310 0.7233365 0.7358486 :EIG00046: 0.8018108 0.8205973 0.8205973 0.9998271 1.0035999 :EIG00051: 1.0965002 1.1741433 1.1741433 1.2264637 1.2308527 :EIG00056: 1.3162523 1.3192357 1.3192357 1.5213330 1.5213330 :EIG00061: 1.5232191 1.5232191 1.5712862 1.6143963 1.6515250 :EIG00066: 1.6515250 1.6727610 1.7213484 1.7274170 1.8539029 :EIG00071: 1.9641404 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182124 0.244373 2.00000000 :BAN00031: 31 0.222580 0.269333 2.00000000 :BAN00032: 32 0.236097 0.334726 2.00000000 :BAN00033: 33 0.265808 0.334726 2.00000000 :BAN00034: 34 0.273933 0.348806 2.00000000 :BAN00035: 35 0.288417 0.376850 2.00000000 :BAN00036: 36 0.299138 0.394149 1.93047407 :BAN00037: 37 0.339303 0.423191 1.89566563 :BAN00038: 38 0.339715 0.429934 1.86925349 :BAN00039: 39 0.370101 0.524520 0.19826483 :BAN00040: 40 0.370663 0.554732 0.10634198 :BAN00041: 41 0.440365 0.662236 0.00000000 :BAN00042: 42 0.440401 0.679958 0.00000000 :BAN00043: 43 0.601708 0.820711 0.00000000 :BAN00044: 44 0.605883 0.839702 0.00000000 :BAN00045: 45 0.631720 0.911877 0.00000000 Energy to separate low and high energystates: -0.00622 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88817 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234877 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5082 6.2515 0.0254 2.1567 4.3515 0.0000 1.3193 1.2583 1.2123 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2513 6.0939 -3.4389 0.0152 -0.4993 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1786 0.4143 0.2127 6.2363 0.3252 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.186028 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124118 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6393 -0.2158 0.0745 -0.2030 9.9193 -1.2921 0.0002 -2.0391 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0584 0.2171 0.0580 0.3049 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.176174 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878527 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1344 -4.7904 6.0413 -2.6363 0.0087 -0.2612 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2425 0.1892 0.3354 0.2220 0.0986 0.2564 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118119 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.297100443 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3176973969 = 26.1808964102 sum_i Sigma_oo(i)*n(i)/2= 81.9633169529 *n/2= 81.9944008006 :EORB -0.687462780684 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396470692 Ry :2S 001: 2S -59.322921263 Ry :2PP001: 2P* -51.024939396 Ry :2P 001: 2P -50.107532538 Ry :3S 001: 3S -5.988681459 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.816 0.000 0.000 -86.816 :1S 002: 1S -804.518852213 Ry :2S 002: 2S -99.917669085 Ry :2PP002: 2P* -88.775977846 Ry :2P 002: 2P -86.433445636 Ry :3S 002: 3S -11.515559330 Ry :3PP002: 3P* -7.843091257 Ry :3P 002: 3P -7.528843224 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.118 0.000 0.000 45.118 :1S 003: 1S -91.802665171 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055290 0.000000 14883.184783 14889.240073 :RTO002: 2 27.391321 0.000000 31233.450528 31260.841849 :RTO003: 3 71.060190 0.000000 1081.933768 1152.993958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342467 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229159 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785270 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273702 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230753 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006337 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001586 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002009 :DIS : CHARGE DISTANCE ( 0.0006337 for atom 1 spin 1) 0.0003311 :BIG check (qbig,qrms,qtot) 0.211D-03 0.279D-03 0.331D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42157 DISTAN 0.0001221 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003050 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 0.9738 Expected 0.0319 Next 0.0328 All 0.9764 :INFO : Bounds 0.502D-01 0.200D+00 0.305D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.587 RED 0.974 PRED 0.032 NEXT 0.033 :INFO : DMIXM and Projections 0.502D-01 0.328D-01 :DIRP : |BROYD|= 0.420D-04 |PRATT|= 0.120D-03 ANGLE= 23.2 DEGREES :DIRB : |BROYD|= 0.239D-03 |PRATT|= 0.765D-03 ANGLE= 25.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273758 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349311 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230727 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436543 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.459 0.000 0.000 17.459 partial forces :FOR003: 3.ATOM 89.869 0.000 0.000 -89.869 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.459 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.869 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.459000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.869000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE416:416. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42281E+00 :EFG001: EFG = 0.20077 *10**21 V / m**2 V20 TOT/SRF= 0.17388 0.02252 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10039 0.00000 0.00000 -0.10039 0.00000 0.00000 0.00000 -0.10039 0.00000 0.00000 -0.10039 0.00000 0.00000 0.00000 0.20077 0.00000 0.00000 0.20077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.15706 *10**21 V / m**2 V20 TOT/SRF= -1.86806 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07853 0.00000 0.00000 1.07853 0.00000 0.00000 0.00000 1.07853 0.00000 0.00000 1.07853 0.00000 0.00000 0.00000 -2.15706 0.00000 0.00000 -2.15706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43271E+00 :EFG003: EFG = -1.12237 *10**21 V / m**2 V20 TOT/SRF= -0.97200 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56118 0.00000 0.00000 0.56118 0.00000 0.00000 0.00000 0.56118 0.00000 0.00000 0.56118 0.00000 0.00000 0.00000 -1.12237 0.00000 0.00000 -1.12237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.243 0.000 0.000 104.243 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.972 0.000 0.000 -134.972 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124798E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124798E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226575E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226575E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885002E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885002E-02 :DEN : DENSITY INTEGRALS = -6085.465888 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52122 -0.45869 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02802 0.52122 -0.54924 v5,v5c,v5x -1.21347 -0.45869 -0.75478 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992838 -5.0992490 -3.4994526 -3.4994526 -3.4933547 :EIG00006: -3.4933547 -3.4914698 -3.4901335 -2.6570448 -2.6570448 :EIG00011: -2.6568257 -2.6568257 -2.6545234 -2.6542301 -1.2935001 :EIG00016: -1.2933157 -1.2928231 -1.2925512 -1.2923052 -1.2923052 :EIG00021: -1.2919603 -1.2919603 -1.2913895 -1.2913332 -0.3411112 :EIG00026: -0.1912978 0.0511144 0.1608101 0.2201080 0.2201080 :EIG00031: 0.2369954 0.3192001 0.3272139 0.3272139 0.3353667 :EIG00036: 0.3941434 0.4075283 0.4075283 0.4362654 0.5385986 :EIG00041: 0.6562687 0.6799301 0.6799301 0.7233363 0.7358480 :EIG00046: 0.8018107 0.8205975 0.8205975 0.9998270 1.0036000 :EIG00051: 1.0965001 1.1741429 1.1741429 1.2264639 1.2308527 :EIG00056: 1.3162519 1.3192354 1.3192354 1.5213329 1.5213329 :EIG00061: 1.5232194 1.5232194 1.5712863 1.6143956 1.6515247 :EIG00066: 1.6515247 1.6727609 1.7213477 1.7274167 1.8539032 :EIG00071: 1.9641404 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182123 0.244372 2.00000000 :BAN00031: 31 0.222579 0.269332 2.00000000 :BAN00032: 32 0.236096 0.334725 2.00000000 :BAN00033: 33 0.265807 0.334725 2.00000000 :BAN00034: 34 0.273932 0.348804 2.00000000 :BAN00035: 35 0.288415 0.376849 2.00000000 :BAN00036: 36 0.299137 0.394148 1.93047356 :BAN00037: 37 0.339302 0.423190 1.89566591 :BAN00038: 38 0.339714 0.429933 1.86925359 :BAN00039: 39 0.370099 0.524519 0.19826456 :BAN00040: 40 0.370661 0.554732 0.10634036 :BAN00041: 41 0.440364 0.662235 0.00000000 :BAN00042: 42 0.440400 0.679957 0.00000000 :BAN00043: 43 0.601707 0.820711 0.00000000 :BAN00044: 44 0.605883 0.839702 0.00000000 :BAN00045: 45 0.631719 0.911876 0.00000000 Energy to separate low and high energystates: -0.00622 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88817 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234889 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5082 6.2515 0.0254 2.1567 4.3515 0.0000 1.3193 1.2583 1.2123 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2513 6.0939 -3.4390 0.0152 -0.4993 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1786 0.4143 0.2127 6.2363 0.3252 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.185730 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124117 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6393 -0.2158 0.0745 -0.2030 9.9193 -1.2921 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0584 0.2171 0.0580 0.3049 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.176168 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878523 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1344 -4.7904 6.0413 -2.6363 0.0087 -0.2612 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2425 0.1892 0.3354 0.2220 0.0986 0.2564 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118110 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.297187297 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3176973969 = 26.1808964102 sum_i Sigma_oo(i)*n(i)/2= 81.9633169529 *n/2= 81.9944008006 :EORB -0.687462780684 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396473536 Ry :2S 001: 2S -59.322923960 Ry :2PP001: 2P* -51.024942127 Ry :2P 001: 2P -50.107535266 Ry :3S 001: 3S -5.988683396 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.789 0.000 0.000 -86.789 :1S 002: 1S -804.518854219 Ry :2S 002: 2S -99.917670728 Ry :2PP002: 2P* -88.775979541 Ry :2P 002: 2P -86.433447325 Ry :3S 002: 3S -11.515560672 Ry :3PP002: 3P* -7.843092601 Ry :3P 002: 3P -7.528844565 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.113 0.000 0.000 45.113 :1S 003: 1S -91.802666983 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055294 0.000000 14883.184803 14889.240097 :RTO002: 2 27.391334 0.000000 31233.450529 31260.841863 :RTO003: 3 71.060205 0.000000 1081.933772 1152.993977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342591 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273758 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349311 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230727 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783083 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006228 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001573 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001984 :DIS : CHARGE DISTANCE ( 0.0006228 for atom 1 spin 1) 0.0003262 :BIG check (qbig,qrms,qtot) 0.208D-03 0.274D-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 5.42157 DISTAN 0.0001200 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002995 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 0.9823 Expected 0.0328 Next 0.0336 All 0.9821 :INFO : Bounds 0.512D-01 0.200D+00 0.298D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.654 RED 0.982 PRED 0.033 NEXT 0.034 :INFO : DMIXM and Projections 0.512D-01 0.336D-01 :DIRP : |BROYD|= 0.627D-04 |PRATT|= 0.122D-03 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.352D-03 |PRATT|= 0.765D-03 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436546 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.454 0.000 0.000 17.454 partial forces :FOR003: 3.ATOM 89.859 0.000 0.000 -89.859 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.454 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.859 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.454000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.859000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE417:417. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42281E+00 :EFG001: EFG = 0.20074 *10**21 V / m**2 V20 TOT/SRF= 0.17385 0.02252 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10037 0.00000 0.00000 -0.10037 0.00000 0.00000 0.00000 -0.10037 0.00000 0.00000 -0.10037 0.00000 0.00000 0.00000 0.20074 0.00000 0.00000 0.20074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.15757 *10**21 V / m**2 V20 TOT/SRF= -1.86851 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07879 0.00000 0.00000 1.07879 0.00000 0.00000 0.00000 1.07879 0.00000 0.00000 1.07879 0.00000 0.00000 0.00000 -2.15757 0.00000 0.00000 -2.15757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43271E+00 :EFG003: EFG = -1.12239 *10**21 V / m**2 V20 TOT/SRF= -0.97201 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56119 0.00000 0.00000 0.56119 0.00000 0.00000 0.00000 0.56119 0.00000 0.00000 0.56119 0.00000 0.00000 0.00000 -1.12239 0.00000 0.00000 -1.12239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.220 0.000 0.000 104.220 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.957 0.000 0.000 -134.957 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124813E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124813E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226662E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226662E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884934E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884934E-02 :DEN : DENSITY INTEGRALS = -6085.465603 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52122 -0.45869 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02802 0.52122 -0.54924 v5,v5c,v5x -1.21347 -0.45869 -0.75478 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992840 -5.0992493 -3.4994551 -3.4994551 -3.4933571 :EIG00006: -3.4933571 -3.4914731 -3.4901368 -2.6570451 -2.6570451 :EIG00011: -2.6568260 -2.6568260 -2.6545238 -2.6542305 -1.2935018 :EIG00016: -1.2933175 -1.2928248 -1.2925529 -1.2923067 -1.2923067 :EIG00021: -1.2919619 -1.2919619 -1.2913911 -1.2913347 -0.3411119 :EIG00026: -0.1912986 0.0511141 0.1608091 0.2201059 0.2201059 :EIG00031: 0.2369932 0.3191984 0.3272120 0.3272120 0.3353648 :EIG00036: 0.3941417 0.4075269 0.4075269 0.4362628 0.5385985 :EIG00041: 0.6562682 0.6799289 0.6799289 0.7233359 0.7358472 :EIG00046: 0.8018105 0.8205976 0.8205976 0.9998267 1.0036002 :EIG00051: 1.0964998 1.1741425 1.1741425 1.2264639 1.2308525 :EIG00056: 1.3162515 1.3192348 1.3192348 1.5213328 1.5213328 :EIG00061: 1.5232195 1.5232195 1.5712863 1.6143951 1.6515242 :EIG00066: 1.6515242 1.6727607 1.7213466 1.7274165 1.8539036 :EIG00071: 1.9641404 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182122 0.244371 2.00000000 :BAN00031: 31 0.222577 0.269330 2.00000000 :BAN00032: 32 0.236095 0.334722 2.00000000 :BAN00033: 33 0.265806 0.334722 2.00000000 :BAN00034: 34 0.273931 0.348802 2.00000000 :BAN00035: 35 0.288413 0.376848 2.00000000 :BAN00036: 36 0.299136 0.394146 1.93047344 :BAN00037: 37 0.339300 0.423189 1.89566715 :BAN00038: 38 0.339712 0.429931 1.86925475 :BAN00039: 39 0.370097 0.524518 0.19826595 :BAN00040: 40 0.370659 0.554731 0.10633871 :BAN00041: 41 0.440362 0.662235 0.00000000 :BAN00042: 42 0.440398 0.679956 0.00000000 :BAN00043: 43 0.601706 0.820711 0.00000000 :BAN00044: 44 0.605882 0.839702 0.00000000 :BAN00045: 45 0.631719 0.911876 0.00000000 Energy to separate low and high energystates: -0.00622 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88817 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234905 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5082 6.2515 0.0254 2.1567 4.3515 0.0000 1.3193 1.2583 1.2123 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2513 6.0939 -3.4390 0.0152 -0.4993 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1786 0.4143 0.2127 6.2363 0.3252 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.185339 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124115 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6393 -0.2158 0.0745 -0.2030 9.9193 -1.2921 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0584 0.2171 0.0580 0.3049 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.176152 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878519 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1344 -4.7904 6.0413 -2.6363 0.0087 -0.2612 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2425 0.1892 0.3354 0.2220 0.0986 0.2564 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118098 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.297298069 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3176973969 = 26.1808964102 sum_i Sigma_oo(i)*n(i)/2= 81.9633169529 *n/2= 81.9944008006 :EORB -0.687462780684 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396478753 Ry :2S 001: 2S -59.322928732 Ry :2PP001: 2P* -51.024946990 Ry :2P 001: 2P -50.107540120 Ry :3S 001: 3S -5.988686254 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.762 0.000 0.000 -86.762 :1S 002: 1S -804.518856362 Ry :2S 002: 2S -99.917672471 Ry :2PP002: 2P* -88.775981338 Ry :2P 002: 2P -86.433449115 Ry :3S 002: 3S -11.515562318 Ry :3PP002: 3P* -7.843094253 Ry :3P 002: 3P -7.528846219 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.106 0.000 0.000 45.106 :1S 003: 1S -91.802668187 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055294 0.000000 14883.184844 14889.240138 :RTO002: 2 27.391353 0.000000 31233.450523 31260.841876 :RTO003: 3 71.060213 0.000000 1081.933776 1152.993989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248539 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342755 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229131 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001548 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001956 :DIS : CHARGE DISTANCE ( 0.0006061 for atom 1 spin 1) 0.0003188 :BIG check (qbig,qrms,qtot) 0.202D-03 0.268D-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 5.42157 DISTAN 0.0001168 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002913 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 0.9733 Expected 0.0336 Next 0.0343 All 0.9727 :INFO : Bounds 0.526D-01 0.200D+00 0.292D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.727 RED 0.973 PRED 0.034 NEXT 0.034 :INFO : DMIXM and Projections 0.526D-01 0.343D-01 :DIRP : |BROYD|= 0.619D-04 |PRATT|= 0.124D-03 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.351D-03 |PRATT|= 0.765D-03 ANGLE= 24.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273925 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230646 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436550 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.458 0.000 0.000 17.458 partial forces :FOR003: 3.ATOM 89.851 0.000 0.000 -89.851 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.458 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.851 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.458000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.851000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE418:418. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42281E+00 :EFG001: EFG = 0.20072 *10**21 V / m**2 V20 TOT/SRF= 0.17383 0.02252 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10036 0.00000 0.00000 -0.10036 0.00000 0.00000 0.00000 -0.10036 0.00000 0.00000 -0.10036 0.00000 0.00000 0.00000 0.20072 0.00000 0.00000 0.20072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.15816 *10**21 V / m**2 V20 TOT/SRF= -1.86902 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.07908 0.00000 0.00000 1.07908 0.00000 0.00000 0.00000 1.07908 0.00000 0.00000 1.07908 0.00000 0.00000 0.00000 -2.15816 0.00000 0.00000 -2.15816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43271E+00 :EFG003: EFG = -1.12240 *10**21 V / m**2 V20 TOT/SRF= -0.97202 -0.02407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56120 0.00000 0.00000 0.56120 0.00000 0.00000 0.00000 0.56120 0.00000 0.00000 0.56120 0.00000 0.00000 0.00000 -1.12240 0.00000 0.00000 -1.12240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.179 0.000 0.000 104.179 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.935 0.000 0.000 -134.935 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124813E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124813E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226726E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226726E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884866E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884866E-02 :DEN : DENSITY INTEGRALS = -6085.465306 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52122 -0.45869 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02801 0.52122 -0.54924 v5,v5c,v5x -1.21347 -0.45869 -0.75478 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992837 -5.0992490 -3.4994578 -3.4994578 -3.4933599 :EIG00006: -3.4933599 -3.4914765 -3.4901401 -2.6570447 -2.6570447 :EIG00011: -2.6568256 -2.6568256 -2.6545236 -2.6542302 -1.2935041 :EIG00016: -1.2933198 -1.2928271 -1.2925553 -1.2923089 -1.2923089 :EIG00021: -1.2919640 -1.2919640 -1.2913931 -1.2913368 -0.3411128 :EIG00026: -0.1912997 0.0511139 0.1608076 0.2201035 0.2201035 :EIG00031: 0.2369906 0.3191966 0.3272098 0.3272098 0.3353626 :EIG00036: 0.3941397 0.4075252 0.4075252 0.4362600 0.5385985 :EIG00041: 0.6562675 0.6799275 0.6799275 0.7233356 0.7358462 :EIG00046: 0.8018103 0.8205978 0.8205978 0.9998265 1.0036005 :EIG00051: 1.0964996 1.1741420 1.1741420 1.2264642 1.2308525 :EIG00056: 1.3162509 1.3192342 1.3192342 1.5213326 1.5213326 :EIG00061: 1.5232199 1.5232199 1.5712864 1.6143942 1.6515238 :EIG00066: 1.6515238 1.6727605 1.7213455 1.7274160 1.8539041 :EIG00071: 1.9641404 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182121 0.244369 2.00000000 :BAN00031: 31 0.222576 0.269328 2.00000000 :BAN00032: 32 0.236093 0.334720 2.00000000 :BAN00033: 33 0.265805 0.334720 2.00000000 :BAN00034: 34 0.273929 0.348799 2.00000000 :BAN00035: 35 0.288411 0.376846 2.00000000 :BAN00036: 36 0.299135 0.394144 1.93047307 :BAN00037: 37 0.339297 0.423187 1.89566853 :BAN00038: 38 0.339709 0.429930 1.86925626 :BAN00039: 39 0.370094 0.524517 0.19826569 :BAN00040: 40 0.370656 0.554730 0.10633645 :BAN00041: 41 0.440360 0.662234 0.00000000 :BAN00042: 42 0.440396 0.679955 0.00000000 :BAN00043: 43 0.601705 0.820710 0.00000000 :BAN00044: 44 0.605881 0.839701 0.00000000 :BAN00045: 45 0.631718 0.911875 0.00000000 Energy to separate low and high energystates: -0.00622 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88817 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5082 6.2515 0.0254 2.1567 4.3515 0.0000 1.3193 1.2583 1.2123 2.4616 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2513 6.0939 -3.4390 0.0152 -0.4993 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1786 0.4143 0.2127 6.2363 0.3252 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.184993 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124114 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3880 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6393 -0.2158 0.0745 -0.2030 9.9193 -1.2921 0.0002 -2.0392 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3631 0.1382 1.0584 0.2171 0.0580 0.3049 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.176137 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878514 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3770 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1344 -4.7904 6.0413 -2.6363 0.0087 -0.2612 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2425 0.1892 0.3354 0.2220 0.0986 0.2564 0.0131 0.2595 :VZZ003: EFG INSIDE SPHERE 3 = -1.118085 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.297419002 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3176973969 = 26.1808964102 sum_i Sigma_oo(i)*n(i)/2= 81.9633169529 *n/2= 81.9944008006 :EORB -0.687462780684 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396482601 Ry :2S 001: 2S -59.322932741 Ry :2PP001: 2P* -51.024951002 Ry :2P 001: 2P -50.107544132 Ry :3S 001: 3S -5.988689276 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.726 0.000 0.000 -86.726 :1S 002: 1S -804.518859273 Ry :2S 002: 2S -99.917674931 Ry :2PP002: 2P* -88.775983859 Ry :2P 002: 2P -86.433451629 Ry :3S 002: 3S -11.515564562 Ry :3PP002: 3P* -7.843096500 Ry :3P 002: 3P -7.528848466 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 45.098 0.000 0.000 45.098 :1S 003: 1S -91.802668412 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055298 0.000000 14883.184872 14889.240169 :RTO002: 2 27.391378 0.000000 31233.450525 31260.841903 :RTO003: 3 71.060191 0.000000 1081.933778 1152.993969 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5248305 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2342939 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229118 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785136 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273925 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230646 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005888 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001517 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001915 :DIS : CHARGE DISTANCE ( 0.0005888 for atom 1 spin 1) 0.0003107 :BIG check (qbig,qrms,qtot) 0.196D-03 0.260D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42156 DISTAN 0.0001137 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0002832 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.537D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 0.9724 Expected 0.0343 Next 0.0653 All 0.9721 :INFO : Bounds 0.541D-01 0.200D+00 0.153D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 5.367 RED 0.972 PRED 0.034 NEXT 0.065 :INFO : DMIXM and Projections 0.541D-01 0.653D-01 :DIRP : |BROYD|= 0.246D-02 |PRATT|= 0.141D-03 ANGLE= 18.0 DEGREES :DIRB : |BROYD|= 0.123D-01 |PRATT|= 0.768D-03 ANGLE= 24.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228996 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782830 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436554 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.453 0.000 0.000 17.453 partial forces :FOR003: 3.ATOM 89.837 0.000 0.000 -89.837 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.453 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.837 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.453000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.837000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE419:419. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42274E+00 :EFG001: EFG = 0.20268 *10**21 V / m**2 V20 TOT/SRF= 0.17553 0.02246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10134 0.00000 0.00000 -0.10134 0.00000 0.00000 0.00000 -0.10134 0.00000 0.00000 -0.10134 0.00000 0.00000 0.00000 0.20268 0.00000 0.00000 0.20268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.17879 *10**21 V / m**2 V20 TOT/SRF= -1.88688 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08939 0.00000 0.00000 1.08939 0.00000 0.00000 0.00000 1.08939 0.00000 0.00000 1.08939 0.00000 0.00000 0.00000 -2.17879 0.00000 0.00000 -2.17879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.12270 *10**21 V / m**2 V20 TOT/SRF= -0.97228 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56135 0.00000 0.00000 0.56135 0.00000 0.00000 0.00000 0.56135 0.00000 0.00000 0.56135 0.00000 0.00000 0.00000 -1.12270 0.00000 0.00000 -1.12270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.423 0.000 0.000 102.423 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.078 0.000 0.000 -134.078 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124882E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124882E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228996E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228996E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882514E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882514E-02 :DEN : DENSITY INTEGRALS = -6085.455273 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52135 -0.45873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02791 0.52135 -0.54927 v5,v5c,v5x -1.21354 -0.45873 -0.75481 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00105 0.69812 -0.69707 v5,v5c,v5x 0.00105 0.69812 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992573 -5.0992226 -3.4995476 -3.4995476 -3.4934500 :EIG00006: -3.4934500 -3.4915963 -3.4902601 -2.6570180 -2.6570180 :EIG00011: -2.6567989 -2.6567989 -2.6545009 -2.6542076 -1.2935945 :EIG00016: -1.2934102 -1.2929186 -1.2926468 -1.2923927 -1.2923927 :EIG00021: -1.2920478 -1.2920478 -1.2914747 -1.2914183 -0.3411511 :EIG00026: -0.1913419 0.0511077 0.1607542 0.2200155 0.2200155 :EIG00031: 0.2368982 0.3191338 0.3271284 0.3271284 0.3352837 :EIG00036: 0.3940715 0.4074646 0.4074646 0.4361630 0.5386040 :EIG00041: 0.6562401 0.6798796 0.6798796 0.7233270 0.7358107 :EIG00046: 0.8017986 0.8206097 0.8206097 0.9998202 1.0036165 :EIG00051: 1.0964935 1.1741209 1.1741209 1.2264768 1.2308537 :EIG00056: 1.3162289 1.3192125 1.3192125 1.5213275 1.5213275 :EIG00061: 1.5232375 1.5232375 1.5712898 1.6143586 1.6515118 :EIG00066: 1.6515118 1.6727539 1.7213074 1.7273955 1.8539276 :EIG00071: 1.9641430 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182078 0.244314 2.00000000 :BAN00031: 31 0.222514 0.269250 2.00000000 :BAN00032: 32 0.236038 0.334627 2.00000000 :BAN00033: 33 0.265748 0.334627 2.00000000 :BAN00034: 34 0.273863 0.348704 2.00000000 :BAN00035: 35 0.288328 0.376783 2.00000000 :BAN00036: 36 0.299107 0.394076 1.93046275 :BAN00037: 37 0.339215 0.423125 1.89571385 :BAN00038: 38 0.339631 0.429865 1.86930203 :BAN00039: 39 0.369988 0.524480 0.19826323 :BAN00040: 40 0.370550 0.554712 0.10625814 :BAN00041: 41 0.440296 0.662208 0.00000000 :BAN00042: 42 0.440333 0.679907 0.00000000 :BAN00043: 43 0.601678 0.820708 0.00000000 :BAN00044: 44 0.605859 0.839688 0.00000000 :BAN00045: 45 0.631709 0.911850 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88810 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48208 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235577 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5082 6.2521 0.0254 2.1567 4.3516 0.0000 1.3194 1.2582 1.2123 2.4622 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1614 -0.2513 6.0940 -3.4390 0.0152 -0.4994 0.0044 -0.6603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1785 0.4143 0.2126 6.2369 0.3251 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.170770 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124083 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9773 0.0093 0.3879 0.7449 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6392 -0.2158 0.0745 -0.2031 9.9193 -1.2922 0.0002 -2.0384 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3632 0.1381 1.0584 0.2170 0.0580 0.3048 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.175506 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878306 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1344 -4.7905 6.0413 -2.6363 0.0087 -0.2613 0.0015 -0.4339 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2425 0.1891 0.3353 0.2220 0.0985 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117603 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301644331 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3176973969 = 26.1808964102 sum_i Sigma_oo(i)*n(i)/2= 81.9633169529 *n/2= 81.9944008006 :EORB -0.687462780684 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396579613 Ry :2S 001: 2S -59.323046364 Ry :2PP001: 2P* -51.025063052 Ry :2P 001: 2P -50.107656321 Ry :3S 001: 3S -5.988791017 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.295 0.000 0.000 -85.295 :1S 002: 1S -804.518968838 Ry :2S 002: 2S -99.917769763 Ry :2PP002: 2P* -88.776080638 Ry :2P 002: 2P -86.433548163 Ry :3S 002: 3S -11.515652892 Ry :3PP002: 3P* -7.843184879 Ry :3P 002: 3P -7.528936798 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.802 0.000 0.000 44.802 :1S 003: 1S -91.802659966 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055516 0.000000 14883.185354 14889.240870 :RTO002: 2 27.392422 0.000000 31233.450350 31260.842772 :RTO003: 3 71.058884 0.000000 1081.933846 1152.992730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349469 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228810 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783056 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228996 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782830 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000600 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000246 :DIS : CHARGE DISTANCE ( 0.0000600 for atom 1 spin 1) 0.0000379 :BIG check (qbig,qrms,qtot) 0.200D-04 0.290D-04 0.379D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42143 DISTAN 0.0000150 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0000161 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.501D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 0.1017 Expected 0.0653 Next 0.9887 All 0.0605 :INFO : Bounds 0.108D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 5.014 RED 0.102 PRED 0.065 NEXT 0.989 :INFO : DMIXM and Projections 0.101D+00 0.989D+00 :DIRP : |BROYD|= 0.536D-04 |PRATT|= 0.324D-04 ANGLE= 21.7 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.867D-04 ANGLE= 22.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277214 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228970 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.128 0.000 0.000 17.128 partial forces :FOR003: 3.ATOM 89.276 0.000 0.000 -89.276 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.128 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.276 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.128000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.276000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE420:420. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42275E+00 :EFG001: EFG = 0.20203 *10**21 V / m**2 V20 TOT/SRF= 0.17496 0.02246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10101 0.00000 0.00000 -0.10101 0.00000 0.00000 0.00000 -0.10101 0.00000 0.00000 -0.10101 0.00000 0.00000 0.00000 0.20203 0.00000 0.00000 0.20203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.17880 *10**21 V / m**2 V20 TOT/SRF= -1.88690 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08940 0.00000 0.00000 1.08940 0.00000 0.00000 0.00000 1.08940 0.00000 0.00000 1.08940 0.00000 0.00000 0.00000 -2.17880 0.00000 0.00000 -2.17880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.12264 *10**21 V / m**2 V20 TOT/SRF= -0.97224 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56132 0.00000 0.00000 0.56132 0.00000 0.00000 0.00000 0.56132 0.00000 0.00000 0.56132 0.00000 0.00000 0.00000 -1.12264 0.00000 0.00000 -1.12264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.401 0.000 0.000 102.401 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.083 0.000 0.000 -134.083 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124762E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228901E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228901E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882517E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882517E-02 :DEN : DENSITY INTEGRALS = -6085.455326 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52135 -0.45873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02791 0.52135 -0.54927 v5,v5c,v5x -1.21354 -0.45873 -0.75481 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00105 0.69812 -0.69707 v5,v5c,v5x 0.00105 0.69812 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992565 -5.0992218 -3.4995489 -3.4995489 -3.4934512 :EIG00006: -3.4934512 -3.4915958 -3.4902596 -2.6570173 -2.6570173 :EIG00011: -2.6567982 -2.6567982 -2.6545001 -2.6542068 -1.2935950 :EIG00016: -1.2934107 -1.2929192 -1.2926473 -1.2923930 -1.2923930 :EIG00021: -1.2920482 -1.2920482 -1.2914750 -1.2914186 -0.3411515 :EIG00026: -0.1913426 0.0511076 0.1607536 0.2200151 0.2200151 :EIG00031: 0.2368970 0.3191338 0.3271279 0.3271279 0.3352836 :EIG00036: 0.3940703 0.4074643 0.4074643 0.4361617 0.5386039 :EIG00041: 0.6562397 0.6798792 0.6798792 0.7233270 0.7358099 :EIG00046: 0.8017982 0.8206096 0.8206096 0.9998201 1.0036166 :EIG00051: 1.0964934 1.1741208 1.1741208 1.2264767 1.2308535 :EIG00056: 1.3162287 1.3192121 1.3192121 1.5213273 1.5213273 :EIG00061: 1.5232374 1.5232374 1.5712895 1.6143583 1.6515117 :EIG00066: 1.6515117 1.6727537 1.7213070 1.7273953 1.8539278 :EIG00071: 1.9641428 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182077 0.244313 2.00000000 :BAN00031: 31 0.222513 0.269250 2.00000000 :BAN00032: 32 0.236038 0.334626 2.00000000 :BAN00033: 33 0.265748 0.334626 2.00000000 :BAN00034: 34 0.273862 0.348703 2.00000000 :BAN00035: 35 0.288327 0.376782 2.00000000 :BAN00036: 36 0.299107 0.394074 1.93046092 :BAN00037: 37 0.339215 0.423124 1.89571322 :BAN00038: 38 0.339630 0.429864 1.86930222 :BAN00039: 39 0.369987 0.524479 0.19825694 :BAN00040: 40 0.370550 0.554712 0.10625599 :BAN00041: 41 0.440296 0.662208 0.00000000 :BAN00042: 42 0.440333 0.679906 0.00000000 :BAN00043: 43 0.601678 0.820707 0.00000000 :BAN00044: 44 0.605859 0.839688 0.00000000 :BAN00045: 45 0.631709 0.911849 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88810 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48172 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238491 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4435 6.5079 6.2555 0.0254 2.1567 4.3513 0.0000 1.3211 1.2566 1.2177 2.4601 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1644 -0.2504 6.0965 -3.4377 0.0146 -0.5125 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1792 0.4114 0.2137 6.2409 0.3251 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.255229 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1327 9.9772 0.0093 0.3879 0.7448 0.0000 1.9974 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6155 -0.2173 0.0817 -0.2008 9.9195 -1.2922 0.0002 -2.0272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3869 0.1360 1.0510 0.2180 0.0577 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.175250 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877742 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1410 -4.7762 6.0408 -2.6365 0.0085 -0.2635 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2357 0.1917 0.3356 0.2219 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117769 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300331550 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3106872851 = 26.1801074581 sum_i Sigma_oo(i)*n(i)/2= 81.9585426528 *n/2= 82.0389692114 :EORB -0.695044684328 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396575389 Ry :2S 001: 2S -59.323044824 Ry :2PP001: 2P* -51.025061157 Ry :2P 001: 2P -50.107654457 Ry :3S 001: 3S -5.988791729 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.288 0.000 0.000 -85.288 :1S 002: 1S -804.518966739 Ry :2S 002: 2S -99.917768346 Ry :2PP002: 2P* -88.776079090 Ry :2P 002: 2P -86.433546632 Ry :3S 002: 3S -11.515653197 Ry :3PP002: 3P* -7.843185203 Ry :3P 002: 3P -7.528937150 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.803 0.000 0.000 44.803 :1S 003: 1S -91.802659516 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.053244 0.000000 14883.185324 14889.238568 :RTO002: 2 27.391481 0.000000 31233.450324 31260.841805 :RTO003: 3 71.057894 0.000000 1081.933844 1152.991738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5201571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2378611 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1224534 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277214 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228970 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005120 :DIS : CHARGE DISTANCE ( 0.0032443 for atom 1 spin 1) 0.0013956 :BIG check (qbig,qrms,qtot) 0.108D-02 0.135D-02 0.140D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42142 DISTAN 0.0001534 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0007506 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 33.7068 Expected 0.9887 Next 0.0214 All 43.1951 :INFO : Bounds 0.506D-01 0.200D+00 0.467D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 5.143 RED 33.707 PRED 0.989 NEXT 0.021 :INFO : DMIXM and Projections 0.506D-01 0.214D-01 :DIRP : |BROYD|= 0.543D-04 |PRATT|= 0.170D-03 ANGLE= 75.1 DEGREES :DIRB : |BROYD|= 0.263D-03 |PRATT|= 0.188D-02 ANGLE= 71.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349580 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229015 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442949 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.113 0.000 0.000 17.113 partial forces :FOR003: 3.ATOM 89.280 0.000 0.000 -89.280 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.113 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.280 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.113000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.280000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE421:421. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42275E+00 :EFG001: EFG = 0.20243 *10**21 V / m**2 V20 TOT/SRF= 0.17531 0.02246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10121 0.00000 0.00000 -0.10121 0.00000 0.00000 0.00000 -0.10121 0.00000 0.00000 -0.10121 0.00000 0.00000 0.00000 0.20243 0.00000 0.00000 0.20243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.17836 *10**21 V / m**2 V20 TOT/SRF= -1.88652 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08918 0.00000 0.00000 1.08918 0.00000 0.00000 0.00000 1.08918 0.00000 0.00000 1.08918 0.00000 0.00000 0.00000 -2.17836 0.00000 0.00000 -2.17836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43275E+00 :EFG003: EFG = -1.12267 *10**21 V / m**2 V20 TOT/SRF= -0.97226 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56133 0.00000 0.00000 0.56133 0.00000 0.00000 0.00000 0.56133 0.00000 0.00000 0.56133 0.00000 0.00000 0.00000 -1.12267 0.00000 0.00000 -1.12267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.445 0.000 0.000 102.445 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.097 0.000 0.000 -134.097 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124834E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228918E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228918E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882562E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882562E-02 :DEN : DENSITY INTEGRALS = -6085.455587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52135 -0.45873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02792 0.52135 -0.54927 v5,v5c,v5x -1.21354 -0.45873 -0.75481 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00105 0.69812 -0.69707 v5,v5c,v5x 0.00105 0.69812 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992579 -5.0992232 -3.4995443 -3.4995443 -3.4934467 :EIG00006: -3.4934467 -3.4915920 -3.4902558 -2.6570186 -2.6570186 :EIG00011: -2.6567995 -2.6567995 -2.6545014 -2.6542081 -1.2935931 :EIG00016: -1.2934088 -1.2929173 -1.2926454 -1.2923914 -1.2923914 :EIG00021: -1.2920465 -1.2920465 -1.2914734 -1.2914170 -0.3411505 :EIG00026: -0.1913414 0.0511079 0.1607559 0.2200180 0.2200180 :EIG00031: 0.2369010 0.3191361 0.3271307 0.3271307 0.3352864 :EIG00036: 0.3940742 0.4074663 0.4074663 0.4361663 0.5386038 :EIG00041: 0.6562404 0.6798808 0.6798808 0.7233275 0.7358117 :EIG00046: 0.8017987 0.8206095 0.8206095 0.9998204 1.0036164 :EIG00051: 1.0964938 1.1741213 1.1741213 1.2264765 1.2308536 :EIG00056: 1.3162291 1.3192128 1.3192128 1.5213276 1.5213276 :EIG00061: 1.5232371 1.5232371 1.5712897 1.6143593 1.6515122 :EIG00066: 1.6515122 1.6727540 1.7213085 1.7273959 1.8539273 :EIG00071: 1.9641430 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182079 0.244316 2.00000000 :BAN00031: 31 0.222516 0.269253 2.00000000 :BAN00032: 32 0.236040 0.334630 2.00000000 :BAN00033: 33 0.265750 0.334630 2.00000000 :BAN00034: 34 0.273865 0.348707 2.00000000 :BAN00035: 35 0.288331 0.376784 2.00000000 :BAN00036: 36 0.299108 0.394078 1.93046322 :BAN00037: 37 0.339218 0.423126 1.89571186 :BAN00038: 38 0.339634 0.429866 1.86929986 :BAN00039: 39 0.369991 0.524481 0.19826402 :BAN00040: 40 0.370554 0.554713 0.10626104 :BAN00041: 41 0.440299 0.662209 0.00000000 :BAN00042: 42 0.440335 0.679908 0.00000000 :BAN00043: 43 0.601679 0.820708 0.00000000 :BAN00044: 44 0.605860 0.839689 0.00000000 :BAN00045: 45 0.631709 0.911850 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88810 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48172 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238465 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4435 6.5079 6.2555 0.0254 2.1567 4.3513 0.0000 1.3211 1.2565 1.2177 2.4601 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1644 -0.2504 6.0965 -3.4377 0.0146 -0.5125 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1792 0.4114 0.2137 6.2409 0.3251 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.255133 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123659 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1327 9.9772 0.0093 0.3879 0.7448 0.0000 1.9974 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6155 -0.2173 0.0817 -0.2008 9.9195 -1.2922 0.0002 -2.0272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3869 0.1360 1.0510 0.2180 0.0577 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.175265 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877749 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1410 -4.7762 6.0408 -2.6365 0.0085 -0.2635 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2357 0.1917 0.3356 0.2219 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117784 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300202137 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3106872851 = 26.1801074581 sum_i Sigma_oo(i)*n(i)/2= 81.9585426528 *n/2= 82.0389692114 :EORB -0.695044684328 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396572662 Ry :2S 001: 2S -59.323040328 Ry :2PP001: 2P* -51.025056865 Ry :2P 001: 2P -50.107650148 Ry :3S 001: 3S -5.988787268 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.318 0.000 0.000 -85.318 :1S 002: 1S -804.518965969 Ry :2S 002: 2S -99.917767491 Ry :2PP002: 2P* -88.776078270 Ry :2P 002: 2P -86.433545807 Ry :3S 002: 3S -11.515651484 Ry :3PP002: 3P* -7.843183478 Ry :3P 002: 3P -7.528935409 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.808 0.000 0.000 44.808 :1S 003: 1S -91.802660768 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.053241 0.000000 14883.185308 14889.238549 :RTO002: 2 27.391460 0.000000 31233.450339 31260.841799 :RTO003: 3 71.057958 0.000000 1081.933845 1152.991803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5201893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2378345 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1224568 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777486 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349580 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229015 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004322 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005049 :DIS : CHARGE DISTANCE ( 0.0032164 for atom 1 spin 1) 0.0013845 :BIG check (qbig,qrms,qtot) 0.107D-02 0.134D-02 0.138D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42143 DISTAN 0.0001525 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0007442 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.527D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 0.9928 Expected 0.0214 Next 0.0215 All 0.9915 :INFO : Bounds 0.510D-01 0.200D+00 0.464D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 5.272 RED 0.993 PRED 0.021 NEXT 0.022 :INFO : DMIXM and Projections 0.510D-01 0.215D-01 :DIRP : |BROYD|= 0.852D-04 |PRATT|= 0.175D-03 ANGLE= 84.9 DEGREES :DIRB : |BROYD|= 0.204D-03 |PRATT|= 0.188D-02 ANGLE= 118.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277210 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349553 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228970 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442943 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.127 0.000 0.000 17.127 partial forces :FOR003: 3.ATOM 89.289 0.000 0.000 -89.289 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.127 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.289 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.127000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.289000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE422:422. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42275E+00 :EFG001: EFG = 0.20124 *10**21 V / m**2 V20 TOT/SRF= 0.17428 0.02246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10062 0.00000 0.00000 -0.10062 0.00000 0.00000 0.00000 -0.10062 0.00000 0.00000 -0.10062 0.00000 0.00000 0.00000 0.20124 0.00000 0.00000 0.20124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.17852 *10**21 V / m**2 V20 TOT/SRF= -1.88666 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08926 0.00000 0.00000 1.08926 0.00000 0.00000 0.00000 1.08926 0.00000 0.00000 1.08926 0.00000 0.00000 0.00000 -2.17852 0.00000 0.00000 -2.17852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.12260 *10**21 V / m**2 V20 TOT/SRF= -0.97220 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56130 0.00000 0.00000 0.56130 0.00000 0.00000 0.00000 0.56130 0.00000 0.00000 0.56130 0.00000 0.00000 0.00000 -1.12260 0.00000 0.00000 -1.12260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.421 0.000 0.000 102.421 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.104 0.000 0.000 -134.104 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228773E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228773E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882556E-02 :DEN : DENSITY INTEGRALS = -6085.455372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52135 -0.45873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02792 0.52135 -0.54927 v5,v5c,v5x -1.21354 -0.45873 -0.75481 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00105 0.69812 -0.69707 v5,v5c,v5x 0.00105 0.69812 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992557 -5.0992210 -3.4995521 -3.4995521 -3.4934544 :EIG00006: -3.4934544 -3.4915962 -3.4902599 -2.6570165 -2.6570165 :EIG00011: -2.6567973 -2.6567973 -2.6544992 -2.6542059 -1.2935940 :EIG00016: -1.2934097 -1.2929182 -1.2926463 -1.2923920 -1.2923920 :EIG00021: -1.2920472 -1.2920472 -1.2914739 -1.2914176 -0.3411514 :EIG00026: -0.1913425 0.0511074 0.1607524 0.2200146 0.2200146 :EIG00031: 0.2368949 0.3191330 0.3271274 0.3271274 0.3352828 :EIG00036: 0.3940671 0.4074640 0.4074640 0.4361588 0.5386037 :EIG00041: 0.6562399 0.6798787 0.6798787 0.7233265 0.7358088 :EIG00046: 0.8017980 0.8206092 0.8206092 0.9998198 1.0036162 :EIG00051: 1.0964931 1.1741211 1.1741211 1.2264762 1.2308534 :EIG00056: 1.3162289 1.3192119 1.3192119 1.5213273 1.5213273 :EIG00061: 1.5232370 1.5232370 1.5712892 1.6143586 1.6515116 :EIG00066: 1.6515116 1.6727534 1.7213064 1.7273956 1.8539275 :EIG00071: 1.9641422 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182077 0.244313 2.00000000 :BAN00031: 31 0.222513 0.269249 2.00000000 :BAN00032: 32 0.236038 0.334626 2.00000000 :BAN00033: 33 0.265748 0.334626 2.00000000 :BAN00034: 34 0.273861 0.348702 2.00000000 :BAN00035: 35 0.288326 0.376782 2.00000000 :BAN00036: 36 0.299106 0.394071 1.93046181 :BAN00037: 37 0.339213 0.423124 1.89571980 :BAN00038: 38 0.339628 0.429864 1.86931207 :BAN00039: 39 0.369986 0.524479 0.19825192 :BAN00040: 40 0.370549 0.554711 0.10625440 :BAN00041: 41 0.440294 0.662208 0.00000000 :BAN00042: 42 0.440331 0.679906 0.00000000 :BAN00043: 43 0.601677 0.820707 0.00000000 :BAN00044: 44 0.605858 0.839688 0.00000000 :BAN00045: 45 0.631708 0.911849 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88810 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48172 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238502 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4435 6.5079 6.2555 0.0254 2.1567 4.3513 0.0000 1.3211 1.2566 1.2177 2.4601 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1644 -0.2504 6.0965 -3.4377 0.0146 -0.5125 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1792 0.4114 0.2137 6.2409 0.3251 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.256129 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123652 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1327 9.9772 0.0093 0.3879 0.7448 0.0000 1.9974 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6155 -0.2173 0.0817 -0.2008 9.9195 -1.2922 0.0002 -2.0272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3869 0.1360 1.0510 0.2180 0.0577 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.175249 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877740 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1410 -4.7762 6.0408 -2.6365 0.0085 -0.2635 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2357 0.1917 0.3356 0.2219 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117769 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300344866 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3106872851 = 26.1801074581 sum_i Sigma_oo(i)*n(i)/2= 81.9585426528 *n/2= 82.0389692114 :EORB -0.695044684328 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396574694 Ry :2S 001: 2S -59.323046479 Ry :2PP001: 2P* -51.025062519 Ry :2P 001: 2P -50.107655844 Ry :3S 001: 3S -5.988794096 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.310 0.000 0.000 -85.310 :1S 002: 1S -804.518962987 Ry :2S 002: 2S -99.917765454 Ry :2PP002: 2P* -88.776076046 Ry :2P 002: 2P -86.433543607 Ry :3S 002: 3S -11.515652023 Ry :3PP002: 3P* -7.843184046 Ry :3P 002: 3P -7.528936019 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.810 0.000 0.000 44.810 :1S 003: 1S -91.802658227 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.053236 0.000000 14883.185315 14889.238550 :RTO002: 2 27.391469 0.000000 31233.450297 31260.841766 :RTO003: 3 71.057857 0.000000 1081.933840 1152.991697 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5201447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2378724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1224499 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777400 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277210 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349553 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228970 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032634 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004327 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005158 :DIS : CHARGE DISTANCE ( 0.0032634 for atom 1 spin 1) 0.0014040 :BIG check (qbig,qrms,qtot) 0.109D-02 0.136D-02 0.140D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42141 DISTAN 0.0001528 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0007538 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.542D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 1.0074 Expected 0.0215 Next 0.0236 All 1.0128 :INFO : Bounds 0.504D-01 0.200D+00 0.424D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 5.416 RED 1.007 PRED 0.022 NEXT 0.024 :INFO : DMIXM and Projections 0.504D-01 0.236D-01 :DIRP : |BROYD|= 0.488D-04 |PRATT|= 0.178D-03 ANGLE= 65.6 DEGREES :DIRB : |BROYD|= 0.199D-03 |PRATT|= 0.188D-02 ANGLE= 55.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229011 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782836 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442952 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.111 0.000 0.000 17.111 partial forces :FOR003: 3.ATOM 89.294 0.000 0.000 -89.294 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.111 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.294 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.111000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.294000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE423:423. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42274E+00 :EFG001: EFG = 0.20236 *10**21 V / m**2 V20 TOT/SRF= 0.17525 0.02246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10118 0.00000 0.00000 -0.10118 0.00000 0.00000 0.00000 -0.10118 0.00000 0.00000 -0.10118 0.00000 0.00000 0.00000 0.20236 0.00000 0.00000 0.20236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.17860 *10**21 V / m**2 V20 TOT/SRF= -1.88672 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08930 0.00000 0.00000 1.08930 0.00000 0.00000 0.00000 1.08930 0.00000 0.00000 1.08930 0.00000 0.00000 0.00000 -2.17860 0.00000 0.00000 -2.17860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43275E+00 :EFG003: EFG = -1.12262 *10**21 V / m**2 V20 TOT/SRF= -0.97222 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56131 0.00000 0.00000 0.56131 0.00000 0.00000 0.00000 0.56131 0.00000 0.00000 0.56131 0.00000 0.00000 0.00000 -1.12262 0.00000 0.00000 -1.12262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.392 0.000 0.000 102.392 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.079 0.000 0.000 -134.079 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124773E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228824E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228824E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882550E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882550E-02 :DEN : DENSITY INTEGRALS = -6085.455554 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52135 -0.45873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02791 0.52135 -0.54927 v5,v5c,v5x -1.21354 -0.45873 -0.75481 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00105 0.69812 -0.69707 v5,v5c,v5x 0.00105 0.69812 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992563 -5.0992216 -3.4995463 -3.4995463 -3.4934486 :EIG00006: -3.4934486 -3.4915945 -3.4902582 -2.6570169 -2.6570169 :EIG00011: -2.6567978 -2.6567978 -2.6544999 -2.6542066 -1.2935926 :EIG00016: -1.2934083 -1.2929168 -1.2926449 -1.2923908 -1.2923908 :EIG00021: -1.2920460 -1.2920460 -1.2914728 -1.2914165 -0.3411511 :EIG00026: -0.1913417 0.0511076 0.1607541 0.2200163 0.2200163 :EIG00031: 0.2368991 0.3191348 0.3271292 0.3271292 0.3352848 :EIG00036: 0.3940723 0.4074651 0.4074651 0.4361645 0.5386042 :EIG00041: 0.6562399 0.6798804 0.6798804 0.7233274 0.7358106 :EIG00046: 0.8017986 0.8206096 0.8206096 0.9998201 1.0036162 :EIG00051: 1.0964937 1.1741207 1.1741207 1.2264770 1.2308536 :EIG00056: 1.3162290 1.3192127 1.3192127 1.5213271 1.5213271 :EIG00061: 1.5232375 1.5232375 1.5712895 1.6143579 1.6515119 :EIG00066: 1.6515119 1.6727540 1.7213077 1.7273949 1.8539272 :EIG00071: 1.9641432 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182077 0.244314 2.00000000 :BAN00031: 31 0.222514 0.269251 2.00000000 :BAN00032: 32 0.236039 0.334628 2.00000000 :BAN00033: 33 0.265749 0.334628 2.00000000 :BAN00034: 34 0.273863 0.348705 2.00000000 :BAN00035: 35 0.288329 0.376783 2.00000000 :BAN00036: 36 0.299108 0.394076 1.93046314 :BAN00037: 37 0.339216 0.423125 1.89571376 :BAN00038: 38 0.339632 0.429865 1.86930225 :BAN00039: 39 0.369989 0.524480 0.19826166 :BAN00040: 40 0.370552 0.554712 0.10625919 :BAN00041: 41 0.440297 0.662208 0.00000000 :BAN00042: 42 0.440334 0.679908 0.00000000 :BAN00043: 43 0.601678 0.820708 0.00000000 :BAN00044: 44 0.605860 0.839688 0.00000000 :BAN00045: 45 0.631709 0.911850 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88810 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48172 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238480 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4435 6.5079 6.2555 0.0254 2.1567 4.3513 0.0000 1.3211 1.2565 1.2177 2.4601 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1644 -0.2504 6.0965 -3.4377 0.0146 -0.5125 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1792 0.4114 0.2137 6.2409 0.3251 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.254939 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123655 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1327 9.9772 0.0093 0.3879 0.7448 0.0000 1.9974 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6155 -0.2173 0.0817 -0.2008 9.9195 -1.2922 0.0002 -2.0272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3869 0.1360 1.0510 0.2180 0.0577 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.175293 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877745 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1410 -4.7762 6.0408 -2.6365 0.0085 -0.2635 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2357 0.1917 0.3356 0.2219 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117774 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300225570 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3106872851 = 26.1801074581 sum_i Sigma_oo(i)*n(i)/2= 81.9585426528 *n/2= 82.0389692114 :EORB -0.695044684328 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396575723 Ry :2S 001: 2S -59.323043249 Ry :2PP001: 2P* -51.025059818 Ry :2P 001: 2P -50.107653097 Ry :3S 001: 3S -5.988789415 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.289 0.000 0.000 -85.289 :1S 002: 1S -804.518964369 Ry :2S 002: 2S -99.917766033 Ry :2PP002: 2P* -88.776076773 Ry :2P 002: 2P -86.433544315 Ry :3S 002: 3S -11.515650823 Ry :3PP002: 3P* -7.843182839 Ry :3P 002: 3P -7.528934788 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.804 0.000 0.000 44.804 :1S 003: 1S -91.802657019 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.053248 0.000000 14883.185380 14889.238628 :RTO002: 2 27.391453 0.000000 31233.450392 31260.841845 :RTO003: 3 71.057882 0.000000 1081.933834 1152.991716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5201730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2378500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1224532 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277113 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229011 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782836 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005078 :DIS : CHARGE DISTANCE ( 0.0032277 for atom 1 spin 1) 0.0013896 :BIG check (qbig,qrms,qtot) 0.108D-02 0.135D-02 0.139D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42142 DISTAN 0.0001514 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0007461 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.558D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 0.9903 Expected 0.0236 Next 0.0158 All 0.9899 :INFO : Bounds 0.509D-01 0.200D+00 0.632D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 5.576 RED 0.990 PRED 0.024 NEXT 0.016 :INFO : DMIXM and Projections 0.509D-01 0.158D-01 :DIRP : |BROYD|= 0.261D-03 |PRATT|= 0.183D-03 ANGLE= 132.6 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.188D-02 ANGLE= 124.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277646 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349348 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228827 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.103 0.000 0.000 17.103 partial forces :FOR003: 3.ATOM 89.275 0.000 0.000 -89.275 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.103 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.275 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.103000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.275000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE424:424. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42276E+00 :EFG001: EFG = 0.19801 *10**21 V / m**2 V20 TOT/SRF= 0.17148 0.02249 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09901 0.00000 0.00000 -0.09901 0.00000 0.00000 0.00000 -0.09901 0.00000 0.00000 -0.09901 0.00000 0.00000 0.00000 0.19801 0.00000 0.00000 0.19801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.17797 *10**21 V / m**2 V20 TOT/SRF= -1.88618 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08899 0.00000 0.00000 1.08899 0.00000 0.00000 0.00000 1.08899 0.00000 0.00000 1.08899 0.00000 0.00000 0.00000 -2.17797 0.00000 0.00000 -2.17797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.12266 *10**21 V / m**2 V20 TOT/SRF= -0.97225 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56133 0.00000 0.00000 0.56133 0.00000 0.00000 0.00000 0.56133 0.00000 0.00000 0.56133 0.00000 0.00000 0.00000 -1.12266 0.00000 0.00000 -1.12266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.564 0.000 0.000 102.564 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.200 0.000 0.000 -134.200 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228925E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228925E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882557E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882557E-02 :DEN : DENSITY INTEGRALS = -6085.454489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52135 -0.45873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02792 0.52135 -0.54927 v5,v5c,v5x -1.21355 -0.45873 -0.75482 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00106 0.69813 -0.69707 v5,v5c,v5x 0.00106 0.69813 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992560 -5.0992213 -3.4995722 -3.4995722 -3.4934747 :EIG00006: -3.4934747 -3.4916023 -3.4902661 -2.6570177 -2.6570177 :EIG00011: -2.6567986 -2.6567986 -2.6544993 -2.6542060 -1.2936009 :EIG00016: -1.2934166 -1.2929249 -1.2926531 -1.2923981 -1.2923981 :EIG00021: -1.2920533 -1.2920533 -1.2914797 -1.2914234 -0.3411515 :EIG00026: -0.1913449 0.0511075 0.1607476 0.2200087 0.2200087 :EIG00031: 0.2368805 0.3191263 0.3271210 0.3271210 0.3352753 :EIG00036: 0.3940496 0.4074604 0.4074604 0.4361384 0.5386023 :EIG00041: 0.6562410 0.6798725 0.6798725 0.7233233 0.7358035 :EIG00046: 0.8017958 0.8206082 0.8206082 0.9998192 1.0036171 :EIG00051: 1.0964910 1.1741230 1.1741230 1.2264731 1.2308532 :EIG00056: 1.3162285 1.3192094 1.3192094 1.5213287 1.5213287 :EIG00061: 1.5232350 1.5232350 1.5712887 1.6143628 1.6515107 :EIG00066: 1.6515107 1.6727513 1.7213024 1.7273994 1.8539291 :EIG00071: 1.9641386 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182077 0.244306 2.00000000 :BAN00031: 31 0.222508 0.269240 2.00000000 :BAN00032: 32 0.236038 0.334618 2.00000000 :BAN00033: 33 0.265745 0.334618 2.00000000 :BAN00034: 34 0.273854 0.348694 2.00000000 :BAN00035: 35 0.288317 0.376779 2.00000000 :BAN00036: 36 0.299101 0.394054 1.93045697 :BAN00037: 37 0.339203 0.423122 1.89574022 :BAN00038: 38 0.339617 0.429862 1.86934498 :BAN00039: 39 0.369977 0.524473 0.19822044 :BAN00040: 40 0.370539 0.554709 0.10623739 :BAN00041: 41 0.440283 0.662209 0.00000000 :BAN00042: 42 0.440320 0.679900 0.00000000 :BAN00043: 43 0.601673 0.820704 0.00000000 :BAN00044: 44 0.605854 0.839687 0.00000000 :BAN00045: 45 0.631702 0.911847 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88808 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48171 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4435 6.5079 6.2556 0.0254 2.1567 4.3512 0.0000 1.3211 1.2566 1.2178 2.4601 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1644 -0.2504 6.0965 -3.4377 0.0146 -0.5125 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1792 0.4114 0.2136 6.2410 0.3251 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.260152 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1326 9.9772 0.0093 0.3879 0.7448 0.0000 1.9974 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6155 -0.2173 0.0817 -0.2008 9.9195 -1.2922 0.0002 -2.0272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3869 0.1360 1.0510 0.2180 0.0577 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.175040 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877722 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1410 -4.7762 6.0408 -2.6365 0.0085 -0.2635 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2357 0.1917 0.3356 0.2219 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117759 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300837890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3106872851 = 26.1801074581 sum_i Sigma_oo(i)*n(i)/2= 81.9585426528 *n/2= 82.0389692114 :EORB -0.695044684328 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396571149 Ry :2S 001: 2S -59.323057346 Ry :2PP001: 2P* -51.025071582 Ry :2P 001: 2P -50.107665066 Ry :3S 001: 3S -5.988810548 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.397 0.000 0.000 -85.397 :1S 002: 1S -804.518964313 Ry :2S 002: 2S -99.917768635 Ry :2PP002: 2P* -88.776078903 Ry :2P 002: 2P -86.433546504 Ry :3S 002: 3S -11.515658576 Ry :3PP002: 3P* -7.843190568 Ry :3P 002: 3P -7.528942575 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.830 0.000 0.000 44.830 :1S 003: 1S -91.802670089 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.053192 0.000000 14883.184954 14889.238146 :RTO002: 2 27.391519 0.000000 31233.449855 31260.841374 :RTO003: 3 71.057885 0.000000 1081.933886 1152.991771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5200420 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379531 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1224381 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349348 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228827 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033906 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004349 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005451 :DIS : CHARGE DISTANCE ( 0.0033906 for atom 1 spin 1) 0.0014569 :BIG check (qbig,qrms,qtot) 0.113D-02 0.141D-02 0.146D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42140 DISTAN 0.0001617 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0007828 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.574D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 1.0588 Expected 0.0158 Next 0.0156 All 1.0493 :INFO : Bounds 0.485D-01 0.200D+00 0.641D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 5.744 RED 1.059 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.485D-01 0.156D-01 :DIRP : |BROYD|= 0.570D-04 |PRATT|= 0.192D-03 ANGLE= 47.8 DEGREES :DIRB : |BROYD|= 0.249D-03 |PRATT|= 0.188D-02 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277518 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349400 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228874 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442972 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.167 0.000 0.000 17.167 partial forces :FOR003: 3.ATOM 89.370 0.000 0.000 -89.370 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.167 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.370 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.167000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.370000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE425:425. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42275E+00 :EFG001: EFG = 0.19898 *10**21 V / m**2 V20 TOT/SRF= 0.17232 0.02248 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09949 0.00000 0.00000 -0.09949 0.00000 0.00000 0.00000 -0.09949 0.00000 0.00000 -0.09949 0.00000 0.00000 0.00000 0.19898 0.00000 0.00000 0.19898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.17798 *10**21 V / m**2 V20 TOT/SRF= -1.88619 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08899 0.00000 0.00000 1.08899 0.00000 0.00000 0.00000 1.08899 0.00000 0.00000 1.08899 0.00000 0.00000 0.00000 -2.17798 0.00000 0.00000 -2.17798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.12267 *10**21 V / m**2 V20 TOT/SRF= -0.97226 -0.02403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56133 0.00000 0.00000 0.56133 0.00000 0.00000 0.00000 0.56133 0.00000 0.00000 0.56133 0.00000 0.00000 0.00000 -1.12267 0.00000 0.00000 -1.12267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.555 0.000 0.000 102.555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.184 0.000 0.000 -134.184 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124480E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124480E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228920E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228920E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882566E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882566E-02 :DEN : DENSITY INTEGRALS = -6085.454784 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52135 -0.45873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02792 0.52135 -0.54927 v5,v5c,v5x -1.21354 -0.45873 -0.75482 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00106 0.69813 -0.69707 v5,v5c,v5x 0.00106 0.69813 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992564 -5.0992217 -3.4995654 -3.4995654 -3.4934679 :EIG00006: -3.4934679 -3.4915994 -3.4902632 -2.6570179 -2.6570179 :EIG00011: -2.6567988 -2.6567988 -2.6544997 -2.6542064 -1.2935988 :EIG00016: -1.2934145 -1.2929228 -1.2926510 -1.2923963 -1.2923963 :EIG00021: -1.2920514 -1.2920514 -1.2914780 -1.2914216 -0.3411511 :EIG00026: -0.1913439 0.0511076 0.1607500 0.2200113 0.2200113 :EIG00031: 0.2368858 0.3191288 0.3271236 0.3271236 0.3352783 :EIG00036: 0.3940556 0.4074621 0.4074621 0.4361452 0.5386025 :EIG00041: 0.6562410 0.6798745 0.6798745 0.7233242 0.7358057 :EIG00046: 0.8017965 0.8206084 0.8206084 0.9998195 1.0036169 :EIG00051: 1.0964916 1.1741228 1.1741228 1.2264736 1.2308532 :EIG00056: 1.3162287 1.3192103 1.3192103 1.5213285 1.5213285 :EIG00061: 1.5232353 1.5232353 1.5712888 1.6143624 1.6515111 :EIG00066: 1.6515111 1.6727519 1.7213039 1.7273989 1.8539285 :EIG00071: 1.9641395 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182077 0.244309 2.00000000 :BAN00031: 31 0.222510 0.269244 2.00000000 :BAN00032: 32 0.236039 0.334621 2.00000000 :BAN00033: 33 0.265747 0.334621 2.00000000 :BAN00034: 34 0.273857 0.348697 2.00000000 :BAN00035: 35 0.288320 0.376780 2.00000000 :BAN00036: 36 0.299103 0.394060 1.93045838 :BAN00037: 37 0.339207 0.423123 1.89573331 :BAN00038: 38 0.339621 0.429864 1.86933419 :BAN00039: 39 0.369981 0.524475 0.19823086 :BAN00040: 40 0.370543 0.554710 0.10624326 :BAN00041: 41 0.440287 0.662209 0.00000000 :BAN00042: 42 0.440324 0.679902 0.00000000 :BAN00043: 43 0.601674 0.820705 0.00000000 :BAN00044: 44 0.605856 0.839687 0.00000000 :BAN00045: 45 0.631704 0.911848 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88809 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48171 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238552 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4435 6.5079 6.2556 0.0254 2.1567 4.3512 0.0000 1.3211 1.2566 1.2178 2.4601 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1644 -0.2504 6.0965 -3.4377 0.0146 -0.5125 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1792 0.4114 0.2136 6.2410 0.3251 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.259078 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1327 9.9772 0.0093 0.3879 0.7448 0.0000 1.9974 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6155 -0.2173 0.0817 -0.2008 9.9195 -1.2922 0.0002 -2.0272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3869 0.1360 1.0510 0.2180 0.0577 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.175088 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877730 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1410 -4.7762 6.0408 -2.6365 0.0085 -0.2635 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2357 0.1917 0.3356 0.2219 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117768 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300670900 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3106872851 = 26.1801074581 sum_i Sigma_oo(i)*n(i)/2= 81.9585426528 *n/2= 82.0389692114 :EORB -0.695044684328 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396571352 Ry :2S 001: 2S -59.323053194 Ry :2PP001: 2P* -51.025067972 Ry :2P 001: 2P -50.107661409 Ry :3S 001: 3S -5.988804758 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.390 0.000 0.000 -85.390 :1S 002: 1S -804.518964106 Ry :2S 002: 2S -99.917767903 Ry :2PP002: 2P* -88.776078270 Ry :2P 002: 2P -86.433545858 Ry :3S 002: 3S -11.515656643 Ry :3PP002: 3P* -7.843188637 Ry :3P 002: 3P -7.528940628 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.827 0.000 0.000 44.827 :1S 003: 1S -91.802667550 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.053200 0.000000 14883.185031 14889.238231 :RTO002: 2 27.391504 0.000000 31233.449955 31260.841459 :RTO003: 3 71.057902 0.000000 1081.933876 1152.991778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5200802 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1224430 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777296 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277518 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349400 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228874 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004343 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005349 :DIS : CHARGE DISTANCE ( 0.0033487 for atom 1 spin 1) 0.0014393 :BIG check (qbig,qrms,qtot) 0.112D-02 0.140D-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 5.42140 DISTAN 0.0001595 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0007734 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.593D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 0.9873 Expected 0.0156 Next 0.0147 All 0.9880 :INFO : Bounds 0.491D-01 0.200D+00 0.681D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 5.930 RED 0.987 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.491D-01 0.147D-01 :DIRP : |BROYD|= 0.868D-04 |PRATT|= 0.198D-03 ANGLE= 70.1 DEGREES :DIRB : |BROYD|= 0.128D-03 |PRATT|= 0.188D-02 ANGLE= 83.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228864 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782958 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.165 0.000 0.000 17.165 partial forces :FOR003: 3.ATOM 89.357 0.000 0.000 -89.357 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.165 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.357 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.165000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.357000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE426:426. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42275E+00 :EFG001: EFG = 0.19905 *10**21 V / m**2 V20 TOT/SRF= 0.17238 0.02248 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09952 0.00000 0.00000 -0.09952 0.00000 0.00000 0.00000 -0.09952 0.00000 0.00000 -0.09952 0.00000 0.00000 0.00000 0.19905 0.00000 0.00000 0.19905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.17822 *10**21 V / m**2 V20 TOT/SRF= -1.88640 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08911 0.00000 0.00000 1.08911 0.00000 0.00000 0.00000 1.08911 0.00000 0.00000 1.08911 0.00000 0.00000 0.00000 -2.17822 0.00000 0.00000 -2.17822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.12259 *10**21 V / m**2 V20 TOT/SRF= -0.97219 -0.02403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56129 0.00000 0.00000 0.56129 0.00000 0.00000 0.00000 0.56129 0.00000 0.00000 0.56129 0.00000 0.00000 0.00000 -1.12259 0.00000 0.00000 -1.12259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.448 0.000 0.000 102.448 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.146 0.000 0.000 -134.146 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124377E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228844E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228844E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882554E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882554E-02 :DEN : DENSITY INTEGRALS = -6085.454688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52135 -0.45873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02792 0.52135 -0.54927 v5,v5c,v5x -1.21355 -0.45873 -0.75482 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00106 0.69813 -0.69707 v5,v5c,v5x 0.00106 0.69813 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992579 -5.0992232 -3.4995661 -3.4995661 -3.4934686 :EIG00006: -3.4934686 -3.4916001 -3.4902639 -2.6570195 -2.6570195 :EIG00011: -2.6568004 -2.6568004 -2.6545016 -2.6542083 -1.2935998 :EIG00016: -1.2934155 -1.2929239 -1.2926520 -1.2923972 -1.2923972 :EIG00021: -1.2920524 -1.2920524 -1.2914789 -1.2914226 -0.3411522 :EIG00026: -0.1913446 0.0511073 0.1607477 0.2200099 0.2200099 :EIG00031: 0.2368838 0.3191284 0.3271225 0.3271225 0.3352775 :EIG00036: 0.3940544 0.4074610 0.4074610 0.4361442 0.5386034 :EIG00041: 0.6562400 0.6798747 0.6798747 0.7233248 0.7358045 :EIG00046: 0.8017965 0.8206088 0.8206088 0.9998193 1.0036169 :EIG00051: 1.0964918 1.1741216 1.1741216 1.2264749 1.2308536 :EIG00056: 1.3162285 1.3192101 1.3192101 1.5213279 1.5213279 :EIG00061: 1.5232362 1.5232362 1.5712888 1.6143599 1.6515112 :EIG00066: 1.6515112 1.6727523 1.7213034 1.7273970 1.8539288 :EIG00071: 1.9641400 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182075 0.244308 2.00000000 :BAN00031: 31 0.222509 0.269242 2.00000000 :BAN00032: 32 0.236037 0.334620 2.00000000 :BAN00033: 33 0.265745 0.334620 2.00000000 :BAN00034: 34 0.273856 0.348696 2.00000000 :BAN00035: 35 0.288319 0.376779 2.00000000 :BAN00036: 36 0.299103 0.394059 1.93045876 :BAN00037: 37 0.339206 0.423122 1.89573555 :BAN00038: 38 0.339620 0.429862 1.86933734 :BAN00039: 39 0.369979 0.524475 0.19822641 :BAN00040: 40 0.370542 0.554710 0.10624194 :BAN00041: 41 0.440287 0.662208 0.00000000 :BAN00042: 42 0.440324 0.679902 0.00000000 :BAN00043: 43 0.601674 0.820706 0.00000000 :BAN00044: 44 0.605856 0.839687 0.00000000 :BAN00045: 45 0.631704 0.911847 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88809 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48171 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238562 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4435 6.5079 6.2556 0.0254 2.1567 4.3512 0.0000 1.3211 1.2566 1.2178 2.4601 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1644 -0.2504 6.0965 -3.4377 0.0146 -0.5125 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1792 0.4114 0.2136 6.2410 0.3251 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.259064 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1326 9.9772 0.0093 0.3879 0.7448 0.0000 1.9974 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6155 -0.2173 0.0817 -0.2008 9.9195 -1.2922 0.0002 -2.0272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3869 0.1360 1.0510 0.2180 0.0577 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.175132 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877726 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1410 -4.7762 6.0408 -2.6365 0.0085 -0.2635 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2357 0.1917 0.3356 0.2219 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117756 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300755743 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3106872851 = 26.1801074581 sum_i Sigma_oo(i)*n(i)/2= 81.9585426528 *n/2= 82.0389692114 :EORB -0.695044684328 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396566467 Ry :2S 001: 2S -59.323050290 Ry :2PP001: 2P* -51.025064779 Ry :2P 001: 2P -50.107658241 Ry :3S 001: 3S -5.988805321 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.334 0.000 0.000 -85.334 :1S 002: 1S -804.518966550 Ry :2S 002: 2S -99.917769814 Ry :2PP002: 2P* -88.776080266 Ry :2P 002: 2P -86.433547845 Ry :3S 002: 3S -11.515657656 Ry :3PP002: 3P* -7.843189650 Ry :3P 002: 3P -7.528941629 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.819 0.000 0.000 44.819 :1S 003: 1S -91.802673285 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.053220 0.000000 14883.185045 14889.238265 :RTO002: 2 27.391512 0.000000 31233.450061 31260.841572 :RTO003: 3 71.057969 0.000000 1081.933879 1152.991848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5200696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1224417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777260 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228864 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782958 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033476 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004330 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005374 :DIS : CHARGE DISTANCE ( 0.0033476 for atom 1 spin 1) 0.0014393 :BIG check (qbig,qrms,qtot) 0.112D-02 0.140D-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 5.42140 DISTAN 0.0001581 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0007731 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.614D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 0.9953 Expected 0.0147 Next 0.0132 All 0.9995 :INFO : Bounds 0.491D-01 0.200D+00 0.758D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 6.138 RED 0.995 PRED 0.015 NEXT 0.013 :INFO : DMIXM and Projections 0.491D-01 0.132D-01 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.203D-03 ANGLE= 59.7 DEGREES :DIRB : |BROYD|= 0.178D-03 |PRATT|= 0.188D-02 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228874 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782928 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442966 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.114 0.000 0.000 17.114 partial forces :FOR003: 3.ATOM 89.327 0.000 0.000 -89.327 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.114 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.114000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.327000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE427:427. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42275E+00 :EFG001: EFG = 0.19943 *10**21 V / m**2 V20 TOT/SRF= 0.17271 0.02247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09971 0.00000 0.00000 -0.09971 0.00000 0.00000 0.00000 -0.09971 0.00000 0.00000 -0.09971 0.00000 0.00000 0.00000 0.19943 0.00000 0.00000 0.19943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.17850 *10**21 V / m**2 V20 TOT/SRF= -1.88663 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08925 0.00000 0.00000 1.08925 0.00000 0.00000 0.00000 1.08925 0.00000 0.00000 1.08925 0.00000 0.00000 0.00000 -2.17850 0.00000 0.00000 -2.17850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.12251 *10**21 V / m**2 V20 TOT/SRF= -0.97212 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56125 0.00000 0.00000 0.56125 0.00000 0.00000 0.00000 0.56125 0.00000 0.00000 0.56125 0.00000 0.00000 0.00000 -1.12251 0.00000 0.00000 -1.12251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.388 0.000 0.000 102.388 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.116 0.000 0.000 -134.116 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228715E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228715E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882551E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882551E-02 :DEN : DENSITY INTEGRALS = -6085.454900 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52135 -0.45873 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02791 0.52135 -0.54927 v5,v5c,v5x -1.21355 -0.45873 -0.75481 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00105 0.69812 -0.69707 v5,v5c,v5x 0.00105 0.69812 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992598 -5.0992251 -3.4995607 -3.4995607 -3.4934631 :EIG00006: -3.4934631 -3.4915966 -3.4902604 -2.6570213 -2.6570213 :EIG00011: -2.6568022 -2.6568022 -2.6545037 -2.6542104 -1.2935995 :EIG00016: -1.2934152 -1.2929237 -1.2926518 -1.2923970 -1.2923970 :EIG00021: -1.2920522 -1.2920522 -1.2914787 -1.2914224 -0.3411527 :EIG00026: -0.1913446 0.0511073 0.1607487 0.2200118 0.2200118 :EIG00031: 0.2368871 0.3191311 0.3271244 0.3271244 0.3352803 :EIG00036: 0.3940588 0.4074621 0.4074621 0.4361493 0.5386037 :EIG00041: 0.6562392 0.6798763 0.6798763 0.7233259 0.7358054 :EIG00046: 0.8017969 0.8206089 0.8206089 0.9998194 1.0036166 :EIG00051: 1.0964926 1.1741209 1.1741209 1.2264757 1.2308534 :EIG00056: 1.3162283 1.3192103 1.3192103 1.5213273 1.5213273 :EIG00061: 1.5232368 1.5232368 1.5712887 1.6143581 1.6515115 :EIG00066: 1.6515115 1.6727529 1.7213043 1.7273955 1.8539285 :EIG00071: 1.9641410 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182075 0.244310 2.00000000 :BAN00031: 31 0.222511 0.269245 2.00000000 :BAN00032: 32 0.236037 0.334622 2.00000000 :BAN00033: 33 0.265746 0.334622 2.00000000 :BAN00034: 34 0.273858 0.348699 2.00000000 :BAN00035: 35 0.288322 0.376781 2.00000000 :BAN00036: 36 0.299105 0.394063 1.93046012 :BAN00037: 37 0.339209 0.423122 1.89573122 :BAN00038: 38 0.339623 0.429862 1.86933091 :BAN00039: 39 0.369983 0.524476 0.19823123 :BAN00040: 40 0.370545 0.554710 0.10624651 :BAN00041: 41 0.440290 0.662207 0.00000000 :BAN00042: 42 0.440327 0.679903 0.00000000 :BAN00043: 43 0.601676 0.820706 0.00000000 :BAN00044: 44 0.605857 0.839687 0.00000000 :BAN00045: 45 0.631706 0.911848 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88809 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48171 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4435 6.5079 6.2556 0.0254 2.1567 4.3513 0.0000 1.3211 1.2566 1.2177 2.4601 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1644 -0.2504 6.0965 -3.4377 0.0146 -0.5125 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1792 0.4114 0.2136 6.2410 0.3251 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.258560 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1327 9.9772 0.0093 0.3879 0.7448 0.0000 1.9974 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6155 -0.2173 0.0817 -0.2008 9.9195 -1.2922 0.0002 -2.0272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3869 0.1360 1.0510 0.2180 0.0577 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.175190 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877731 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1410 -4.7762 6.0408 -2.6365 0.0085 -0.2635 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2357 0.1917 0.3356 0.2219 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117757 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300680016 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3106872851 = 26.1801074581 sum_i Sigma_oo(i)*n(i)/2= 81.9585426528 *n/2= 82.0389692114 :EORB -0.695044684328 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396559578 Ry :2S 001: 2S -59.323042985 Ry :2PP001: 2P* -51.025057490 Ry :2P 001: 2P -50.107650951 Ry :3S 001: 3S -5.988800258 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.304 0.000 0.000 -85.304 :1S 002: 1S -804.518967599 Ry :2S 002: 2S -99.917770347 Ry :2PP002: 2P* -88.776080881 Ry :2P 002: 2P -86.433548450 Ry :3S 002: 3S -11.515657379 Ry :3PP002: 3P* -7.843189383 Ry :3P 002: 3P -7.528941353 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.813 0.000 0.000 44.813 :1S 003: 1S -91.802676314 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.053233 0.000000 14883.185110 14889.238343 :RTO002: 2 27.391529 0.000000 31233.450212 31260.841741 :RTO003: 3 71.058054 0.000000 1081.933872 1152.991926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5201013 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2379046 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1224481 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228874 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782928 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033103 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004258 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005297 :DIS : CHARGE DISTANCE ( 0.0033103 for atom 1 spin 1) 0.0014219 :BIG check (qbig,qrms,qtot) 0.110D-02 0.138D-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 5.42140 DISTAN 0.0001553 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0007647 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.637D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 0.9856 Expected 0.0132 Next 0.0111 All 0.9891 :INFO : Bounds 0.496D-01 0.200D+00 0.899D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 6.371 RED 0.986 PRED 0.013 NEXT 0.011 :INFO : DMIXM and Projections 0.496D-01 0.111D-01 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.209D-03 ANGLE= 55.4 DEGREES :DIRB : |BROYD|= 0.373D-03 |PRATT|= 0.188D-02 ANGLE= 59.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349624 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228896 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442960 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.084 0.000 0.000 17.084 partial forces :FOR003: 3.ATOM 89.303 0.000 0.000 -89.303 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.084 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.303 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.084000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.303000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE428:428. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42275E+00 :EFG001: EFG = 0.19985 *10**21 V / m**2 V20 TOT/SRF= 0.17307 0.02247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.09992 0.00000 0.00000 -0.09992 0.00000 0.00000 0.00000 -0.09992 0.00000 0.00000 -0.09992 0.00000 0.00000 0.00000 0.19985 0.00000 0.00000 0.19985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.17891 *10**21 V / m**2 V20 TOT/SRF= -1.88699 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08945 0.00000 0.00000 1.08945 0.00000 0.00000 0.00000 1.08945 0.00000 0.00000 1.08945 0.00000 0.00000 0.00000 -2.17891 0.00000 0.00000 -2.17891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43275E+00 :EFG003: EFG = -1.12242 *10**21 V / m**2 V20 TOT/SRF= -0.97204 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56121 0.00000 0.00000 0.56121 0.00000 0.00000 0.00000 0.56121 0.00000 0.00000 0.56121 0.00000 0.00000 0.00000 -1.12242 0.00000 0.00000 -1.12242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.453 0.000 0.000 102.453 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.124 0.000 0.000 -134.124 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124268E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228449E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228449E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882562E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882562E-02 :DEN : DENSITY INTEGRALS = -6085.455584 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52135 -0.45872 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02792 0.52135 -0.54927 v5,v5c,v5x -1.21354 -0.45872 -0.75481 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00105 0.69812 -0.69707 v5,v5c,v5x 0.00105 0.69812 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992606 -5.0992259 -3.4995476 -3.4995476 -3.4934499 :EIG00006: -3.4934499 -3.4915876 -3.4902513 -2.6570216 -2.6570216 :EIG00011: -2.6568025 -2.6568025 -2.6545043 -2.6542110 -1.2935972 :EIG00016: -1.2934129 -1.2929214 -1.2926496 -1.2923949 -1.2923949 :EIG00021: -1.2920500 -1.2920500 -1.2914766 -1.2914202 -0.3411519 :EIG00026: -0.1913437 0.0511074 0.1607551 0.2200185 0.2200185 :EIG00031: 0.2368981 0.3191377 0.3271307 0.3271307 0.3352883 :EIG00036: 0.3940710 0.4074662 0.4074662 0.4361626 0.5386021 :EIG00041: 0.6562387 0.6798792 0.6798792 0.7233273 0.7358093 :EIG00046: 0.8017977 0.8206084 0.8206084 0.9998199 1.0036158 :EIG00051: 1.0964938 1.1741213 1.1741213 1.2264749 1.2308517 :EIG00056: 1.3162282 1.3192108 1.3192108 1.5213270 1.5213270 :EIG00061: 1.5232361 1.5232361 1.5712879 1.6143587 1.6515117 :EIG00066: 1.6515117 1.6727533 1.7213071 1.7273954 1.8539269 :EIG00071: 1.9641423 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182079 0.244315 2.00000000 :BAN00031: 31 0.222515 0.269253 2.00000000 :BAN00032: 32 0.236041 0.334630 2.00000000 :BAN00033: 33 0.265750 0.334630 2.00000000 :BAN00034: 34 0.273864 0.348708 2.00000000 :BAN00035: 35 0.288331 0.376785 2.00000000 :BAN00036: 36 0.299107 0.394075 1.93046242 :BAN00037: 37 0.339219 0.423126 1.89571718 :BAN00038: 38 0.339633 0.429866 1.86931043 :BAN00039: 39 0.369992 0.524480 0.19825068 :BAN00040: 40 0.370555 0.554711 0.10625930 :BAN00041: 41 0.440298 0.662207 0.00000000 :BAN00042: 42 0.440335 0.679906 0.00000000 :BAN00043: 43 0.601678 0.820706 0.00000000 :BAN00044: 44 0.605859 0.839687 0.00000000 :BAN00045: 45 0.631708 0.911849 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88810 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48172 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.238453 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4435 6.5079 6.2555 0.0254 2.1567 4.3513 0.0000 1.3211 1.2566 1.2177 2.4601 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1644 -0.2504 6.0965 -3.4377 0.0146 -0.5125 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2791 0.1792 0.4114 0.2137 6.2409 0.3251 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.257468 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.123668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1327 9.9772 0.0093 0.3879 0.7448 0.0000 1.9974 1.9980 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6155 -0.2173 0.0817 -0.2008 9.9195 -1.2922 0.0002 -2.0272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3869 0.1360 1.0510 0.2180 0.0577 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.175242 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877749 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3764 0.1071 0.0146 2.1460 4.2304 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1410 -4.7762 6.0408 -2.6365 0.0085 -0.2635 0.0015 -0.4361 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2357 0.1917 0.3356 0.2219 0.0986 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117779 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300350364 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3106872851 = 26.1801074581 sum_i Sigma_oo(i)*n(i)/2= 81.9585426528 *n/2= 82.0389692114 :EORB -0.695044684328 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396552718 Ry :2S 001: 2S -59.323032379 Ry :2PP001: 2P* -51.025047357 Ry :2P 001: 2P -50.107640776 Ry :3S 001: 3S -5.988788162 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.343 0.000 0.000 -85.343 :1S 002: 1S -804.518964046 Ry :2S 002: 2S -99.917766957 Ry :2PP002: 2P* -88.776077446 Ry :2P 002: 2P -86.433545021 Ry :3S 002: 3S -11.515654929 Ry :3PP002: 3P* -7.843186972 Ry :3P 002: 3P -7.528938966 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.813 0.000 0.000 44.813 :1S 003: 1S -91.802669993 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.053218 0.000000 14883.185272 14889.238490 :RTO002: 2 27.391570 0.000000 31233.450372 31260.841942 :RTO003: 3 71.058085 0.000000 1081.933842 1152.991927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5201920 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2378232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1224660 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8777495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277201 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349624 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228896 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004078 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005074 :DIS : CHARGE DISTANCE ( 0.0032313 for atom 1 spin 1) 0.0013822 :BIG check (qbig,qrms,qtot) 0.108D-02 0.135D-02 0.138D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42139 DISTAN 0.0001509 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0007468 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.753D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 0.9742 Expected 0.0111 Next 0.1934 All 0.9765 :INFO : Bounds 0.508D-01 0.200D+00 0.517D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 7.526 RED 0.974 PRED 0.011 NEXT 0.193 :INFO : DMIXM and Projections 0.508D-01 0.193D+00 :DIRP : |BROYD|= 0.511D-02 |PRATT|= 0.246D-03 ANGLE= 44.1 DEGREES :DIRB : |BROYD|= 0.156D-01 |PRATT|= 0.189D-02 ANGLE= 53.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5268560 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353872 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231169 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.110 0.000 0.000 17.110 partial forces :FOR003: 3.ATOM 89.311 0.000 0.000 -89.311 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.110 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.311 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.110000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.311000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE429:429. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42270E+00 :EFG001: EFG = 0.25029 *10**21 V / m**2 V20 TOT/SRF= 0.21676 0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12515 0.00000 0.00000 -0.12515 0.00000 0.00000 0.00000 -0.12515 0.00000 0.00000 -0.12515 0.00000 0.00000 0.00000 0.25029 0.00000 0.00000 0.25029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.18596 *10**21 V / m**2 V20 TOT/SRF= -1.89310 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09298 0.00000 0.00000 1.09298 0.00000 0.00000 0.00000 1.09298 0.00000 0.00000 1.09298 0.00000 0.00000 0.00000 -2.18596 0.00000 0.00000 -2.18596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43266E+00 :EFG003: EFG = -1.12150 *10**21 V / m**2 V20 TOT/SRF= -0.97125 -0.02375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56075 0.00000 0.00000 0.56075 0.00000 0.00000 0.00000 0.56075 0.00000 0.00000 0.56075 0.00000 0.00000 0.00000 -1.12150 0.00000 0.00000 -1.12150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.459 0.000 0.000 102.459 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.352 0.000 0.000 -133.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128811E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128811E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224787E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224787E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883070E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883070E-02 :DEN : DENSITY INTEGRALS = -6085.478157 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52126 -0.45857 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02796 0.52126 -0.54922 v5,v5c,v5x -1.21330 -0.45857 -0.75473 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00104 0.69806 -0.69702 v5,v5c,v5x 0.00104 0.69806 -0.69702 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3075 E(BOTTOM)= 0.090 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993144 -5.0992797 -3.4990292 -3.4990292 -3.4929285 :EIG00006: -3.4929285 -3.4913000 -3.4899632 -2.6570619 -2.6570619 :EIG00011: -2.6568427 -2.6568427 -2.6545595 -2.6542662 -1.2934947 :EIG00016: -1.2933104 -1.2928213 -1.2925497 -1.2923048 -1.2923048 :EIG00021: -1.2919595 -1.2919595 -1.2913913 -1.2913348 -0.3411254 :EIG00026: -0.1912918 0.0511230 0.1609589 0.2202390 0.2202390 :EIG00031: 0.2373015 0.3193627 0.3273452 0.3273452 0.3355497 :EIG00036: 0.3945336 0.4076048 0.4076048 0.4366768 0.5385920 :EIG00041: 0.6562288 0.6800006 0.6800006 0.7233828 0.7359359 :EIG00046: 0.8018380 0.8206152 0.8206152 0.9998074 1.0035742 :EIG00051: 1.0965345 1.1741140 1.1741140 1.2264652 1.2308218 :EIG00056: 1.3162325 1.3192214 1.3192214 1.5212886 1.5212886 :EIG00061: 1.5232302 1.5232302 1.5712424 1.6143355 1.6513926 :EIG00066: 1.6513926 1.6727889 1.7211446 1.7273488 1.8538162 :EIG00071: 1.9641632 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182168 0.244516 2.00000000 :BAN00031: 31 0.222675 0.269531 2.00000000 :BAN00032: 32 0.236126 0.334884 2.00000000 :BAN00033: 33 0.265885 0.334884 2.00000000 :BAN00034: 34 0.274097 0.349006 2.00000000 :BAN00035: 35 0.288634 0.376936 2.00000000 :BAN00036: 36 0.299234 0.394538 1.93058493 :BAN00037: 37 0.339551 0.423240 1.89520651 :BAN00038: 38 0.339992 0.429972 1.86848165 :BAN00039: 39 0.370320 0.524615 0.19900416 :BAN00040: 40 0.370882 0.554764 0.10672274 :BAN00041: 41 0.440599 0.662202 0.00000000 :BAN00042: 42 0.440633 0.680028 0.00000000 :BAN00043: 43 0.601783 0.820730 0.00000000 :BAN00044: 44 0.605951 0.839706 0.00000000 :BAN00045: 45 0.631822 0.911882 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88843 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4435 6.5081 6.2526 0.0254 2.1567 4.3514 0.0000 1.3211 1.2553 1.2169 2.4594 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1643 -0.2504 6.0965 -3.4373 0.0146 -0.5126 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2792 0.1794 0.4116 0.2138 6.2380 0.3254 0.0210 0.2638 :VZZ001: EFG INSIDE SPHERE 1 = 0.194354 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124183 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9772 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6156 -0.2172 0.0817 -0.2008 9.9195 -1.2921 0.0002 -2.0275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3868 0.1361 1.0515 0.2182 0.0578 0.3056 0.0091 0.3235 :VZZ002: EFG INSIDE SPHERE 2 = -2.177832 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878338 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1072 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1411 -4.7762 6.0408 -2.6365 0.0085 -0.2634 0.0015 -0.4360 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2358 0.1919 0.3359 0.2221 0.0987 0.2566 0.0131 0.2597 :VZZ003: EFG INSIDE SPHERE 3 = -1.118551 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.288523269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3106872851 = 26.1801074581 sum_i Sigma_oo(i)*n(i)/2= 81.9585426528 *n/2= 82.0389692114 :EORB -0.695044684328 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396379757 Ry :2S 001: 2S -59.322625692 Ry :2PP001: 2P* -51.024669275 Ry :2P 001: 2P -50.107260190 Ry :3S 001: 3S -5.988327884 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.298 0.000 0.000 -85.298 :1S 002: 1S -804.518947912 Ry :2S 002: 2S -99.917725128 Ry :2PP002: 2P* -88.776040278 Ry :2P 002: 2P -86.433507274 Ry :3S 002: 3S -11.515558945 Ry :3PP002: 3P* -7.843091285 Ry :3P 002: 3P -7.528842675 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.634 0.000 0.000 44.634 :1S 003: 1S -91.802550260 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.053451 0.000000 14883.190057 14889.243508 :RTO002: 2 27.391512 0.000000 31233.457116 31260.848629 :RTO003: 3 71.060452 0.000000 1081.933139 1152.993592 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5232831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229806 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5268560 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353872 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231169 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002279 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001415 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002900 :DIS : CHARGE DISTANCE ( 0.0002900 for atom 3 spin 1) 0.0002198 :BIG check (qbig,qrms,qtot) 0.967D-04 0.161D-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 5.42172 DISTAN 0.0001117 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0001124 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.630D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 0.5341 Expected 0.1934 Next 0.9986 All 0.1702 :INFO : Bounds 0.102D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 6.298 RED 0.534 PRED 0.193 NEXT 0.999 :INFO : DMIXM and Projections 0.100D+00 0.999D+00 :DIRP : |BROYD|= 0.311D-03 |PRATT|= 0.300D-03 ANGLE= 3.4 DEGREES :DIRB : |BROYD|= 0.636D-03 |PRATT|= 0.631D-03 ANGLE= 6.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5268744 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353648 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231017 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.442272 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.161 0.000 0.000 17.161 partial forces :FOR003: 3.ATOM 88.718 0.000 0.000 -88.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.161 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.161000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.718000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE430:430. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42270E+00 :EFG001: EFG = 0.24692 *10**21 V / m**2 V20 TOT/SRF= 0.21384 0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12346 0.00000 0.00000 -0.12346 0.00000 0.00000 0.00000 -0.12346 0.00000 0.00000 -0.12346 0.00000 0.00000 0.00000 0.24692 0.00000 0.00000 0.24692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.18532 *10**21 V / m**2 V20 TOT/SRF= -1.89254 -0.01043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09266 0.00000 0.00000 1.09266 0.00000 0.00000 0.00000 1.09266 0.00000 0.00000 1.09266 0.00000 0.00000 0.00000 -2.18532 0.00000 0.00000 -2.18532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43266E+00 :EFG003: EFG = -1.12167 *10**21 V / m**2 V20 TOT/SRF= -0.97140 -0.02378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56084 0.00000 0.00000 0.56084 0.00000 0.00000 0.00000 0.56084 0.00000 0.00000 0.56084 0.00000 0.00000 0.00000 -1.12167 0.00000 0.00000 -1.12167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.244 0.000 0.000 102.244 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.430 0.000 0.000 -133.430 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128581E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224247E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224247E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883266E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883266E-02 :DEN : DENSITY INTEGRALS = -6085.477741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52127 -0.45856 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02796 0.52127 -0.54923 v5,v5c,v5x -1.21330 -0.45856 -0.75474 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00104 0.69806 -0.69702 v5,v5c,v5x 0.00104 0.69806 -0.69702 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3075 E(BOTTOM)= 0.090 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993093 -5.0992746 -3.4990398 -3.4990398 -3.4929391 :EIG00006: -3.4929391 -3.4913010 -3.4899642 -2.6570582 -2.6570582 :EIG00011: -2.6568391 -2.6568391 -2.6545539 -2.6542606 -1.2935065 :EIG00016: -1.2933222 -1.2928327 -1.2925612 -1.2923150 -1.2923150 :EIG00021: -1.2919698 -1.2919698 -1.2914010 -1.2913445 -0.3411291 :EIG00026: -0.1912980 0.0511249 0.1609550 0.2202333 0.2202333 :EIG00031: 0.2372931 0.3193597 0.3273391 0.3273391 0.3355447 :EIG00036: 0.3945228 0.4076015 0.4076015 0.4366659 0.5385941 :EIG00041: 0.6562281 0.6799947 0.6799947 0.7233818 0.7359311 :EIG00046: 0.8018332 0.8206171 0.8206171 0.9998077 1.0035783 :EIG00051: 1.0965339 1.1741137 1.1741137 1.2264641 1.2308245 :EIG00056: 1.3162294 1.3192185 1.3192185 1.5212898 1.5212898 :EIG00061: 1.5232313 1.5232313 1.5712430 1.6143363 1.6513935 :EIG00066: 1.6513935 1.6727871 1.7211430 1.7273489 1.8538206 :EIG00071: 1.9641610 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182166 0.244511 2.00000000 :BAN00031: 31 0.222670 0.269527 2.00000000 :BAN00032: 32 0.236126 0.334878 2.00000000 :BAN00033: 33 0.265883 0.334878 2.00000000 :BAN00034: 34 0.274092 0.349001 2.00000000 :BAN00035: 35 0.288629 0.376934 2.00000000 :BAN00036: 36 0.299232 0.394527 1.93058148 :BAN00037: 37 0.339546 0.423236 1.89521845 :BAN00038: 38 0.339985 0.429968 1.86850578 :BAN00039: 39 0.370315 0.524612 0.19898297 :BAN00040: 40 0.370876 0.554764 0.10671132 :BAN00041: 41 0.440594 0.662202 0.00000000 :BAN00042: 42 0.440629 0.680022 0.00000000 :BAN00043: 43 0.601781 0.820730 0.00000000 :BAN00044: 44 0.605950 0.839705 0.00000000 :BAN00045: 45 0.631821 0.911880 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88842 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233574 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5084 6.2500 0.0254 2.1569 4.3515 0.0000 1.3175 1.2513 1.2141 2.4672 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1609 -0.2514 6.0940 -3.4386 0.0151 -0.5028 0.0044 -0.6604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1784 0.4144 0.2131 6.2349 0.3256 0.0210 0.2637 :VZZ001: EFG INSIDE SPHERE 1 = -0.031851 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1332 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6369 -0.2160 0.0753 -0.2026 9.9193 -1.2921 0.0002 -2.0375 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3657 0.1381 1.0579 0.2173 0.0580 0.3055 0.0091 0.3236 :VZZ002: EFG INSIDE SPHERE 2 = -2.194333 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1353 -4.7887 6.0415 -2.6362 0.0087 -0.2615 0.0015 -0.4335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2418 0.1897 0.3354 0.2223 0.0987 0.2567 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.116109 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.286437117 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2371134638 = 26.1705932152 sum_i Sigma_oo(i)*n(i)/2= 81.8985540655 *n/2= 81.9157893825 :EORB -0.68775273508 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396358358 Ry :2S 001: 2S -59.322618406 Ry :2PP001: 2P* -51.024660013 Ry :2P 001: 2P -50.107251106 Ry :3S 001: 3S -5.988335282 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.181 0.000 0.000 -85.181 :1S 002: 1S -804.518945346 Ry :2S 002: 2S -99.917728277 Ry :2PP002: 2P* -88.776042505 Ry :2P 002: 2P -86.433509616 Ry :3S 002: 3S -11.515569890 Ry :3PP002: 3P* -7.843102161 Ry :3P 002: 3P -7.528853622 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.657 0.000 0.000 44.657 :1S 003: 1S -91.802562772 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055920 0.000000 14883.189346 14889.245266 :RTO002: 2 27.396579 0.000000 31233.456307 31260.852886 :RTO003: 3 71.061252 0.000000 1081.933211 1152.994463 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5259030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329438 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233340 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5268744 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353648 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231017 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017486 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007771 :DIS : CHARGE DISTANCE ( 0.0017486 for atom 1 spin 1) 0.0009247 :BIG check (qbig,qrms,qtot) 0.583D-03 0.788D-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 5.42168 DISTAN 0.0002055 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005258 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.609D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 3.5534 Expected 0.9986 Next 0.2270 All 4.2308 :INFO : Bounds 0.501D-01 0.200D+00 0.440D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 6.086 RED 3.553 PRED 0.999 NEXT 0.227 :INFO : DMIXM and Projections 0.501D-01 0.227D+00 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.267D-03 ANGLE= 79.6 DEGREES :DIRB : |BROYD|= 0.644D-03 |PRATT|= 0.132D-02 ANGLE= 68.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5269021 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231008 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780932 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432538 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.063 0.000 0.000 17.063 partial forces :FOR003: 3.ATOM 88.773 0.000 0.000 -88.773 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.063 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.773 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.063000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.773000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE431:431. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42269E+00 :EFG001: EFG = 0.24580 *10**21 V / m**2 V20 TOT/SRF= 0.21287 0.02218 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12290 0.00000 0.00000 -0.12290 0.00000 0.00000 0.00000 -0.12290 0.00000 0.00000 -0.12290 0.00000 0.00000 0.00000 0.24580 0.00000 0.00000 0.24580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.18538 *10**21 V / m**2 V20 TOT/SRF= -1.89259 -0.01043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09269 0.00000 0.00000 1.09269 0.00000 0.00000 0.00000 1.09269 0.00000 0.00000 1.09269 0.00000 0.00000 0.00000 -2.18538 0.00000 0.00000 -2.18538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43267E+00 :EFG003: EFG = -1.12162 *10**21 V / m**2 V20 TOT/SRF= -0.97135 -0.02378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56081 0.00000 0.00000 0.56081 0.00000 0.00000 0.00000 0.56081 0.00000 0.00000 0.56081 0.00000 0.00000 0.00000 -1.12162 0.00000 0.00000 -1.12162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.237 0.000 0.000 102.237 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.396 0.000 0.000 -133.396 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128519E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128519E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224641E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224641E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883145E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883145E-02 :DEN : DENSITY INTEGRALS = -6085.476897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52128 -0.45858 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02795 0.52128 -0.54923 v5,v5c,v5x -1.21332 -0.45858 -0.75474 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00104 0.69806 -0.69702 v5,v5c,v5x 0.00104 0.69806 -0.69702 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993070 -5.0992723 -3.4990607 -3.4990607 -3.4929600 :EIG00006: -3.4929600 -3.4913144 -3.4899777 -2.6570558 -2.6570558 :EIG00011: -2.6568367 -2.6568367 -2.6545520 -2.6542586 -1.2935051 :EIG00016: -1.2933208 -1.2928315 -1.2925596 -1.2923141 -1.2923141 :EIG00021: -1.2919693 -1.2919693 -1.2914000 -1.2913437 -0.3411295 :EIG00026: -0.1913004 0.0511210 0.1609419 0.2202242 0.2202242 :EIG00031: 0.2372748 0.3193504 0.3273306 0.3273306 0.3355341 :EIG00036: 0.3945047 0.4075963 0.4075963 0.4366480 0.5385951 :EIG00041: 0.6562289 0.6800083 0.6800083 0.7233932 0.7359544 :EIG00046: 0.8018342 0.8206165 0.8206165 0.9998452 1.0036056 :EIG00051: 1.0965422 1.1741151 1.1741151 1.2264949 1.2308347 :EIG00056: 1.3162308 1.3192512 1.3192512 1.5213158 1.5213158 :EIG00061: 1.5232472 1.5232472 1.5712896 1.6143429 1.6515350 :EIG00066: 1.6515350 1.6727883 1.7214170 1.7273643 1.8538917 :EIG00071: 1.9642042 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182159 0.244503 2.00000000 :BAN00031: 31 0.222664 0.269514 2.00000000 :BAN00032: 32 0.236120 0.334867 2.00000000 :BAN00033: 33 0.265876 0.334867 2.00000000 :BAN00034: 34 0.274082 0.348988 2.00000000 :BAN00035: 35 0.288615 0.376927 2.00000000 :BAN00036: 36 0.299228 0.394509 1.93057413 :BAN00037: 37 0.339531 0.423232 1.89523569 :BAN00038: 38 0.339969 0.429965 1.86853655 :BAN00039: 39 0.370301 0.524611 0.19894753 :BAN00040: 40 0.370862 0.554764 0.10669135 :BAN00041: 41 0.440584 0.662203 0.00000000 :BAN00042: 42 0.440619 0.680035 0.00000000 :BAN00043: 43 0.601786 0.820737 0.00000000 :BAN00044: 44 0.605956 0.839715 0.00000000 :BAN00045: 45 0.631824 0.911901 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88841 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5084 6.2501 0.0254 2.1569 4.3515 0.0000 1.3175 1.2513 1.2141 2.4672 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1609 -0.2514 6.0940 -3.4386 0.0151 -0.5028 0.0044 -0.6604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1784 0.4144 0.2131 6.2350 0.3256 0.0210 0.2637 :VZZ001: EFG INSIDE SPHERE 1 = -0.030203 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1332 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6369 -0.2160 0.0753 -0.2026 9.9193 -1.2921 0.0002 -2.0373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3657 0.1381 1.0579 0.2173 0.0580 0.3055 0.0091 0.3236 :VZZ002: EFG INSIDE SPHERE 2 = -2.194594 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878886 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1352 -4.7887 6.0415 -2.6362 0.0087 -0.2615 0.0015 -0.4335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2418 0.1897 0.3354 0.2223 0.0987 0.2567 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.116007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.286849292 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2371134638 = 26.1705932152 sum_i Sigma_oo(i)*n(i)/2= 81.8985540655 *n/2= 81.9157893825 :EORB -0.68775273508 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396378668 Ry :2S 001: 2S -59.322641272 Ry :2PP001: 2P* -51.024682662 Ry :2P 001: 2P -50.107273772 Ry :3S 001: 3S -5.988354341 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.175 0.000 0.000 -85.175 :1S 002: 1S -804.518946966 Ry :2S 002: 2S -99.917728319 Ry :2PP002: 2P* -88.776042785 Ry :2P 002: 2P -86.433509866 Ry :3S 002: 3S -11.515568425 Ry :3PP002: 3P* -7.843100717 Ry :3P 002: 3P -7.528852168 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.648 0.000 0.000 44.648 :1S 003: 1S -91.802559469 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055965 0.000000 14883.189465 14889.245430 :RTO002: 2 27.396765 0.000000 31233.456408 31260.853173 :RTO003: 3 71.061140 0.000000 1081.933207 1152.994347 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5258177 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330237 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233159 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8788860 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5269021 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231008 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780932 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002359 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007628 :DIS : CHARGE DISTANCE ( 0.0016493 for atom 1 spin 1) 0.0008827 :BIG check (qbig,qrms,qtot) 0.550D-03 0.748D-03 0.883D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42169 DISTAN 0.0002028 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005040 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.588D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 0.9727 Expected 0.2270 Next 0.1955 All 0.9596 :INFO : Bounds 0.522D-01 0.200D+00 0.511D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 5.880 RED 0.973 PRED 0.227 NEXT 0.196 :INFO : DMIXM and Projections 0.522D-01 0.196D+00 :DIRP : |BROYD|= 0.785D-03 |PRATT|= 0.265D-03 ANGLE= 86.1 DEGREES :DIRB : |BROYD|= 0.163D-02 |PRATT|= 0.132D-02 ANGLE= 87.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5269631 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230531 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432600 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.062 0.000 0.000 17.062 partial forces :FOR003: 3.ATOM 88.748 0.000 0.000 -88.748 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.062 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.748 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.062000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.748000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE432:432. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42272E+00 :EFG001: EFG = 0.23980 *10**21 V / m**2 V20 TOT/SRF= 0.20767 0.02229 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11990 0.00000 0.00000 -0.11990 0.00000 0.00000 0.00000 -0.11990 0.00000 0.00000 -0.11990 0.00000 0.00000 0.00000 0.23980 0.00000 0.00000 0.23980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.18332 *10**21 V / m**2 V20 TOT/SRF= -1.89081 -0.01051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09166 0.00000 0.00000 1.09166 0.00000 0.00000 0.00000 1.09166 0.00000 0.00000 1.09166 0.00000 0.00000 0.00000 -2.18332 0.00000 0.00000 -2.18332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43267E+00 :EFG003: EFG = -1.12211 *10**21 V / m**2 V20 TOT/SRF= -0.97177 -0.02386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56105 0.00000 0.00000 0.56105 0.00000 0.00000 0.00000 0.56105 0.00000 0.00000 0.56105 0.00000 0.00000 0.00000 -1.12211 0.00000 0.00000 -1.12211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.322 0.000 0.000 102.322 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.726 0.000 0.000 -133.726 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127553E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127553E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223979E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883541E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883541E-02 :DEN : DENSITY INTEGRALS = -6085.475118 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52127 -0.45853 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02796 0.52127 -0.54924 v5,v5c,v5x -1.21329 -0.45853 -0.75476 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00104 0.69807 -0.69703 v5,v5c,v5x 0.00104 0.69807 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993065 -5.0992718 -3.4990893 -3.4990893 -3.4929890 :EIG00006: -3.4929890 -3.4913240 -3.4899873 -2.6570590 -2.6570590 :EIG00011: -2.6568399 -2.6568399 -2.6545499 -2.6542566 -1.2935352 :EIG00016: -1.2933509 -1.2928609 -1.2925890 -1.2923405 -1.2923405 :EIG00021: -1.2919958 -1.2919958 -1.2914251 -1.2913687 -0.3411338 :EIG00026: -0.1913137 0.0511246 0.1609430 0.2202133 0.2202133 :EIG00031: 0.2372598 0.3193385 0.3273174 0.3273174 0.3355198 :EIG00036: 0.3944818 0.4075897 0.4075897 0.4366208 0.5385912 :EIG00041: 0.6562289 0.6799893 0.6799893 0.7233840 0.7359461 :EIG00046: 0.8018207 0.8206163 0.8206163 0.9998438 1.0036121 :EIG00051: 1.0965374 1.1741188 1.1741188 1.2264827 1.2308348 :EIG00056: 1.3162231 1.3192418 1.3192418 1.5213194 1.5213194 :EIG00061: 1.5232423 1.5232423 1.5712876 1.6143548 1.6515330 :EIG00066: 1.6515330 1.6727790 1.7214123 1.7273714 1.8538977 :EIG00071: 1.9641943 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182165 0.244493 2.00000000 :BAN00031: 31 0.222652 0.269504 2.00000000 :BAN00032: 32 0.236125 0.334854 2.00000000 :BAN00033: 33 0.265876 0.334854 2.00000000 :BAN00034: 34 0.274071 0.348974 2.00000000 :BAN00035: 35 0.288604 0.376922 2.00000000 :BAN00036: 36 0.299217 0.394486 1.93056483 :BAN00037: 37 0.339519 0.423228 1.89525275 :BAN00038: 38 0.339956 0.429961 1.86857286 :BAN00039: 39 0.370286 0.524600 0.19893324 :BAN00040: 40 0.370847 0.554760 0.10666977 :BAN00041: 41 0.440567 0.662202 0.00000000 :BAN00042: 42 0.440602 0.680016 0.00000000 :BAN00043: 43 0.601777 0.820729 0.00000000 :BAN00044: 44 0.605946 0.839711 0.00000000 :BAN00045: 45 0.631815 0.911896 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88839 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48233 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233727 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2502 0.0254 2.1569 4.3514 0.0000 1.3175 1.2514 1.2142 2.4672 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1609 -0.2514 6.0940 -3.4386 0.0151 -0.5028 0.0044 -0.6604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1784 0.4143 0.2131 6.2351 0.3256 0.0210 0.2637 :VZZ001: EFG INSIDE SPHERE 1 = -0.025084 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1332 9.9773 0.0093 0.3881 0.7451 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6369 -0.2160 0.0753 -0.2026 9.9193 -1.2921 0.0002 -2.0373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3657 0.1380 1.0579 0.2173 0.0580 0.3055 0.0091 0.3236 :VZZ002: EFG INSIDE SPHERE 2 = -2.193338 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1353 -4.7887 6.0415 -2.6362 0.0087 -0.2615 0.0015 -0.4335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2418 0.1897 0.3354 0.2223 0.0987 0.2567 0.0131 0.2598 :VZZ003: EFG INSIDE SPHERE 3 = -1.116050 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.287953274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2371134638 = 26.1705932152 sum_i Sigma_oo(i)*n(i)/2= 81.8985540655 *n/2= 81.9157893825 :EORB -0.68775273508 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396342900 Ry :2S 001: 2S -59.322644406 Ry :2PP001: 2P* -51.024680748 Ry :2P 001: 2P -50.107272304 Ry :3S 001: 3S -5.988378367 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.238 0.000 0.000 -85.238 :1S 002: 1S -804.518945236 Ry :2S 002: 2S -99.917738561 Ry :2PP002: 2P* -88.776051046 Ry :2P 002: 2P -86.433518373 Ry :3S 002: 3S -11.515596648 Ry :3PP002: 3P* -7.843128788 Ry :3P 002: 3P -7.528880411 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.727 0.000 0.000 44.727 :1S 003: 1S -91.802599738 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055821 0.000000 14883.187983 14889.243804 :RTO002: 2 27.397168 0.000000 31233.454436 31260.851604 :RTO003: 3 71.061219 0.000000 1081.933381 1152.994600 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5256798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2330970 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1233384 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8788591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5269631 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230531 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015383 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002745 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006749 :DIS : CHARGE DISTANCE ( 0.0015383 for atom 1 spin 1) 0.0008292 :BIG check (qbig,qrms,qtot) 0.513D-03 0.695D-03 0.829D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42159 DISTAN 0.0002044 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0004907 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.568D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 0.9909 Expected 0.1955 Next 0.1298 All 0.9749 :INFO : Bounds 0.535D-01 0.200D+00 0.771D+00 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 5.682 RED 0.991 PRED 0.196 NEXT 0.130 :INFO : DMIXM and Projections 0.535D-01 0.130D+00 :DIRP : |BROYD|= 0.127D-02 |PRATT|= 0.265D-03 ANGLE= 100.4 DEGREES :DIRB : |BROYD|= 0.327D-02 |PRATT|= 0.132D-02 ANGLE= 109.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5269146 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229953 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.084 0.000 0.000 17.084 partial forces :FOR003: 3.ATOM 88.999 0.000 0.000 -88.999 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.084 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.999 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.084000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.999000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE433:433. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42276E+00 :EFG001: EFG = 0.23821 *10**21 V / m**2 V20 TOT/SRF= 0.20629 0.02248 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11910 0.00000 0.00000 -0.11910 0.00000 0.00000 0.00000 -0.11910 0.00000 0.00000 -0.11910 0.00000 0.00000 0.00000 0.23821 0.00000 0.00000 0.23821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.17957 *10**21 V / m**2 V20 TOT/SRF= -1.88756 -0.01064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08979 0.00000 0.00000 1.08979 0.00000 0.00000 0.00000 1.08979 0.00000 0.00000 1.08979 0.00000 0.00000 0.00000 -2.17957 0.00000 0.00000 -2.17957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43267E+00 :EFG003: EFG = -1.12312 *10**21 V / m**2 V20 TOT/SRF= -0.97265 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 -1.12312 0.00000 0.00000 -1.12312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.455 0.000 0.000 102.455 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.332 0.000 0.000 -134.332 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126228E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126228E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221573E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3221573E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884656E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884656E-02 :DEN : DENSITY INTEGRALS = -6085.475630 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52125 -0.45839 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02800 0.52125 -0.54924 v5,v5c,v5x -1.21318 -0.45839 -0.75479 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00104 0.69808 -0.69704 v5,v5c,v5x 0.00104 0.69808 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3075 E(BOTTOM)= 0.090 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993148 -5.0992801 -3.4990508 -3.4990508 -3.4929505 :EIG00006: -3.4929505 -3.4912964 -3.4899597 -2.6570730 -2.6570730 :EIG00011: -2.6568538 -2.6568538 -2.6545546 -2.6542613 -1.2935803 :EIG00016: -1.2933960 -1.2929046 -1.2926330 -1.2923795 -1.2923795 :EIG00021: -1.2920342 -1.2920342 -1.2914618 -1.2914054 -0.3411380 :EIG00026: -0.1913310 0.0511376 0.1609890 0.2202297 0.2202297 :EIG00031: 0.2373084 0.3193524 0.3273280 0.3273280 0.3355346 :EIG00036: 0.3945226 0.4076002 0.4076002 0.4366606 0.5385808 :EIG00041: 0.6562270 0.6799555 0.6799555 0.7233617 0.7359290 :EIG00046: 0.8017963 0.8206176 0.8206176 0.9998061 1.0035955 :EIG00051: 1.0965255 1.1741236 1.1741236 1.2264290 1.2308224 :EIG00056: 1.3162060 1.3191962 1.3191962 1.5212981 1.5212981 :EIG00061: 1.5232179 1.5232179 1.5712371 1.6143699 1.6513899 :EIG00066: 1.6513899 1.6727626 1.7211458 1.7273649 1.8538322 :EIG00071: 1.9641397 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182196 0.244511 2.00000000 :BAN00031: 31 0.222655 0.269536 2.00000000 :BAN00032: 32 0.236153 0.334870 2.00000000 :BAN00033: 33 0.265904 0.334870 2.00000000 :BAN00034: 34 0.274093 0.348999 2.00000000 :BAN00035: 35 0.288638 0.376938 2.00000000 :BAN00036: 36 0.299217 0.394527 1.93057023 :BAN00037: 37 0.339558 0.423239 1.89518468 :BAN00038: 38 0.339996 0.429973 1.86846755 :BAN00039: 39 0.370313 0.524595 0.19906540 :BAN00040: 40 0.370875 0.554761 0.10671213 :BAN00041: 41 0.440585 0.662200 0.00000000 :BAN00042: 42 0.440620 0.679982 0.00000000 :BAN00043: 43 0.601770 0.820708 0.00000000 :BAN00044: 44 0.605933 0.839697 0.00000000 :BAN00045: 45 0.631810 0.911873 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88842 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233419 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2499 0.0254 2.1569 4.3514 0.0000 1.3174 1.2512 1.2141 2.4671 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1609 -0.2514 6.0940 -3.4386 0.0151 -0.5028 0.0044 -0.6604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1784 0.4143 0.2131 6.2349 0.3256 0.0210 0.2637 :VZZ001: EFG INSIDE SPHERE 1 = -0.028266 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1333 9.9773 0.0093 0.3882 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6368 -0.2160 0.0753 -0.2026 9.9193 -1.2922 0.0002 -2.0375 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3657 0.1381 1.0580 0.2173 0.0580 0.3055 0.0091 0.3236 :VZZ002: EFG INSIDE SPHERE 2 = -2.190776 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1353 -4.7887 6.0415 -2.6363 0.0087 -0.2615 0.0015 -0.4334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2418 0.1897 0.3354 0.2223 0.0987 0.2567 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.116347 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.288055939 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2371134638 = 26.1705932152 sum_i Sigma_oo(i)*n(i)/2= 81.8985540655 *n/2= 81.9157893825 :EORB -0.68775273508 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396234538 Ry :2S 001: 2S -59.322576325 Ry :2PP001: 2P* -51.024607114 Ry :2P 001: 2P -50.107199165 Ry :3S 001: 3S -5.988343843 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.343 0.000 0.000 -85.343 :1S 002: 1S -804.518932019 Ry :2S 002: 2S -99.917748738 Ry :2PP002: 2P* -88.776057449 Ry :2P 002: 2P -86.433525246 Ry :3S 002: 3S -11.515638612 Ry :3PP002: 3P* -7.843170479 Ry :3P 002: 3P -7.528922398 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.878 0.000 0.000 44.878 :1S 003: 1S -91.802664091 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055511 0.000000 14883.185562 14889.241073 :RTO002: 2 27.397778 0.000000 31233.451125 31260.848903 :RTO003: 3 71.061796 0.000000 1081.933639 1152.995435 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5259275 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2327893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234722 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5269146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229953 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006272 :DIS : CHARGE DISTANCE ( 0.0017380 for atom 1 spin 1) 0.0009301 :BIG check (qbig,qrms,qtot) 0.579D-03 0.774D-03 0.930D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42144 DISTAN 0.0002315 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005490 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.550D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 1.1258 Expected 0.1298 Next 0.0616 All 1.1194 :INFO : Bounds 0.478D-01 0.200D+00 0.162D+01 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 5.501 RED 1.126 PRED 0.130 NEXT 0.062 :INFO : DMIXM and Projections 0.478D-01 0.616D-01 :DIRP : |BROYD|= 0.568D-03 |PRATT|= 0.260D-03 ANGLE= 115.2 DEGREES :DIRB : |BROYD|= 0.239D-02 |PRATT|= 0.132D-02 ANGLE= 122.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5268074 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353205 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230104 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432506 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.112 0.000 0.000 17.112 partial forces :FOR003: 3.ATOM 89.454 0.000 0.000 -89.454 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.112 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.454 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.112000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.454000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE434:434. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42277E+00 :EFG001: EFG = 0.24792 *10**21 V / m**2 V20 TOT/SRF= 0.21470 0.02254 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12396 0.00000 0.00000 -0.12396 0.00000 0.00000 0.00000 -0.12396 0.00000 0.00000 -0.12396 0.00000 0.00000 0.00000 0.24792 0.00000 0.00000 0.24792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.17699 *10**21 V / m**2 V20 TOT/SRF= -1.88532 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08849 0.00000 0.00000 1.08849 0.00000 0.00000 0.00000 1.08849 0.00000 0.00000 1.08849 0.00000 0.00000 0.00000 -2.17699 0.00000 0.00000 -2.17699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43266E+00 :EFG003: EFG = -1.12371 *10**21 V / m**2 V20 TOT/SRF= -0.97316 -0.02405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56185 0.00000 0.00000 0.56185 0.00000 0.00000 0.00000 0.56185 0.00000 0.00000 0.56185 0.00000 0.00000 0.00000 -1.12371 0.00000 0.00000 -1.12371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.419 0.000 0.000 102.419 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.491 0.000 0.000 -134.491 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125892E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125892E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220607E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220607E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885289E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885289E-02 :DEN : DENSITY INTEGRALS = -6085.476648 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52123 -0.45831 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02801 0.52123 -0.54924 v5,v5c,v5x -1.21311 -0.45831 -0.75480 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00104 0.69807 -0.69704 v5,v5c,v5x 0.00104 0.69807 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3075 E(BOTTOM)= 0.090 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993181 -5.0992834 -3.4990188 -3.4990188 -3.4929184 :EIG00006: -3.4929184 -3.4913065 -3.4899698 -2.6570769 -2.6570769 :EIG00011: -2.6568578 -2.6568578 -2.6545560 -2.6542627 -1.2935761 :EIG00016: -1.2933918 -1.2928999 -1.2926284 -1.2923745 -1.2923745 :EIG00021: -1.2920292 -1.2920292 -1.2914565 -1.2914000 -0.3411360 :EIG00026: -0.1913320 0.0511407 0.1610132 0.2202349 0.2202349 :EIG00031: 0.2373444 0.3193509 0.3273322 0.3273322 0.3355334 :EIG00036: 0.3945577 0.4076039 0.4076039 0.4366989 0.5385777 :EIG00041: 0.6562276 0.6799523 0.6799523 0.7233554 0.7359408 :EIG00046: 0.8017871 0.8206182 0.8206182 0.9998041 1.0035959 :EIG00051: 1.0965232 1.1741240 1.1741240 1.2264205 1.2308222 :EIG00056: 1.3162002 1.3191950 1.3191950 1.5212970 1.5212970 :EIG00061: 1.5232150 1.5232150 1.5712361 1.6143752 1.6513868 :EIG00066: 1.6513868 1.6727548 1.7211539 1.7273637 1.8538294 :EIG00071: 1.9641374 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182210 0.244521 2.00000000 :BAN00031: 31 0.222657 0.269550 2.00000000 :BAN00032: 32 0.236161 0.334876 2.00000000 :BAN00033: 33 0.265915 0.334876 2.00000000 :BAN00034: 34 0.274104 0.349004 2.00000000 :BAN00035: 35 0.288653 0.376940 2.00000000 :BAN00036: 36 0.299218 0.394562 1.93057857 :BAN00037: 37 0.339577 0.423244 1.89512225 :BAN00038: 38 0.340019 0.429979 1.86835046 :BAN00039: 39 0.370320 0.524597 0.19920289 :BAN00040: 40 0.370881 0.554765 0.10674583 :BAN00041: 41 0.440595 0.662201 0.00000000 :BAN00042: 42 0.440629 0.679979 0.00000000 :BAN00043: 43 0.601769 0.820704 0.00000000 :BAN00044: 44 0.605929 0.839696 0.00000000 :BAN00045: 45 0.631815 0.911876 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88844 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2498 0.0254 2.1569 4.3514 0.0000 1.3175 1.2510 1.2140 2.4672 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1609 -0.2514 6.0940 -3.4386 0.0151 -0.5028 0.0044 -0.6604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1784 0.4143 0.2131 6.2347 0.3257 0.0210 0.2637 :VZZ001: EFG INSIDE SPHERE 1 = -0.041231 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124704 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1334 9.9773 0.0093 0.3882 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6368 -0.2160 0.0753 -0.2026 9.9193 -1.2922 0.0002 -2.0375 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3657 0.1381 1.0580 0.2173 0.0580 0.3055 0.0091 0.3236 :VZZ002: EFG INSIDE SPHERE 2 = -2.189916 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878948 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1353 -4.7886 6.0415 -2.6363 0.0087 -0.2615 0.0015 -0.4334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2418 0.1897 0.3354 0.2223 0.0987 0.2567 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.116446 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.287536406 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2371134638 = 26.1705932152 sum_i Sigma_oo(i)*n(i)/2= 81.8985540655 *n/2= 81.9157893825 :EORB -0.68775273508 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396237670 Ry :2S 001: 2S -59.322571071 Ry :2PP001: 2P* -51.024602965 Ry :2P 001: 2P -50.107194916 Ry :3S 001: 3S -5.988325966 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.340 0.000 0.000 -85.340 :1S 002: 1S -804.518911108 Ry :2S 002: 2S -99.917735026 Ry :2PP002: 2P* -88.776042646 Ry :2P 002: 2P -86.433510578 Ry :3S 002: 3S -11.515633347 Ry :3PP002: 3P* -7.843165195 Ry :3P 002: 3P -7.528917220 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.930 0.000 0.000 44.930 :1S 003: 1S -91.802663351 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055418 0.000000 14883.185298 14889.240716 :RTO002: 2 27.397772 0.000000 31233.450109 31260.847881 :RTO003: 3 71.061962 0.000000 1081.933670 1152.995632 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5260832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2326435 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235017 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5268074 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353205 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230104 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004364 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006451 :DIS : CHARGE DISTANCE ( 0.0018604 for atom 1 spin 1) 0.0009806 :BIG check (qbig,qrms,qtot) 0.620D-03 0.823D-03 0.981D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42146 DISTAN 0.0002478 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0005956 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.534D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 1.0776 Expected 0.0616 Next 0.0391 All 1.0843 :INFO : Bounds 0.441D-01 0.200D+00 0.256D+01 0.441D-01 :DIRM : MEMORY 8/8 RESCALE 5.341 RED 1.078 PRED 0.062 NEXT 0.039 :INFO : DMIXM and Projections 0.441D-01 0.391D-01 :DIRP : |BROYD|= 0.422D-03 |PRATT|= 0.249D-03 ANGLE= 122.0 DEGREES :DIRB : |BROYD|= 0.195D-02 |PRATT|= 0.132D-02 ANGLE= 129.4 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5267079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353463 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432472 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.079 0.000 0.000 17.079 partial forces :FOR003: 3.ATOM 89.561 0.000 0.000 -89.561 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.079 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.561 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.079000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.561000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE435:435. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42278E+00 :EFG001: EFG = 0.25833 *10**21 V / m**2 V20 TOT/SRF= 0.22372 0.02259 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12917 0.00000 0.00000 -0.12917 0.00000 0.00000 0.00000 -0.12917 0.00000 0.00000 -0.12917 0.00000 0.00000 0.00000 0.25833 0.00000 0.00000 0.25833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.17477 *10**21 V / m**2 V20 TOT/SRF= -1.88341 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08739 0.00000 0.00000 1.08739 0.00000 0.00000 0.00000 1.08739 0.00000 0.00000 1.08739 0.00000 0.00000 0.00000 -2.17477 0.00000 0.00000 -2.17477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43265E+00 :EFG003: EFG = -1.12415 *10**21 V / m**2 V20 TOT/SRF= -0.97354 -0.02407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56207 0.00000 0.00000 0.56207 0.00000 0.00000 0.00000 0.56207 0.00000 0.00000 0.56207 0.00000 0.00000 0.00000 -1.12415 0.00000 0.00000 -1.12415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.498 0.000 0.000 102.498 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.596 0.000 0.000 -134.596 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125681E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125681E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220020E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220020E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885768E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885768E-02 :DEN : DENSITY INTEGRALS = -6085.477696 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52121 -0.45824 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02803 0.52121 -0.54924 v5,v5c,v5x -1.21305 -0.45824 -0.75481 :VZERY:v0,v0c,v0x -0.70618 0.00000 -0.70618 v5,v5c,v5x -0.70618 0.00000 -0.70618 :VZERX:v0,v0c,v0x 0.00104 0.69807 -0.69704 v5,v5c,v5x 0.00104 0.69807 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3075 E(BOTTOM)= 0.090 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993238 -5.0992891 -3.4989873 -3.4989873 -3.4928869 :EIG00006: -3.4928869 -3.4913170 -3.4899803 -2.6570825 -2.6570825 :EIG00011: -2.6568634 -2.6568634 -2.6545602 -2.6542669 -1.2935664 :EIG00016: -1.2933822 -1.2928900 -1.2926185 -1.2923649 -1.2923649 :EIG00021: -1.2920196 -1.2920196 -1.2914468 -1.2913904 -0.3411323 :EIG00026: -0.1913296 0.0511425 0.1610360 0.2202412 0.2202412 :EIG00031: 0.2373788 0.3193498 0.3273380 0.3273380 0.3355335 :EIG00036: 0.3945924 0.4076082 0.4076082 0.4367362 0.5385739 :EIG00041: 0.6562288 0.6799519 0.6799519 0.7233500 0.7359533 :EIG00046: 0.8017813 0.8206176 0.8206176 0.9998021 1.0035943 :EIG00051: 1.0965212 1.1741247 1.1741247 1.2264136 1.2308209 :EIG00056: 1.3161968 1.3191954 1.3191954 1.5212954 1.5212954 :EIG00061: 1.5232118 1.5232118 1.5712352 1.6143796 1.6513835 :EIG00066: 1.6513835 1.6727487 1.7211614 1.7273627 1.8538250 :EIG00071: 1.9641363 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182223 0.244530 2.00000000 :BAN00031: 31 0.222661 0.269564 2.00000000 :BAN00032: 32 0.236167 0.334883 2.00000000 :BAN00033: 33 0.265925 0.334883 2.00000000 :BAN00034: 34 0.274115 0.349010 2.00000000 :BAN00035: 35 0.288667 0.376942 2.00000000 :BAN00036: 36 0.299219 0.394597 1.93058755 :BAN00037: 37 0.339594 0.423249 1.89506330 :BAN00038: 38 0.340041 0.429985 1.86823537 :BAN00039: 39 0.370327 0.524599 0.19933431 :BAN00040: 40 0.370888 0.554768 0.10677947 :BAN00041: 41 0.440604 0.662202 0.00000000 :BAN00042: 42 0.440639 0.679979 0.00000000 :BAN00043: 43 0.601768 0.820701 0.00000000 :BAN00044: 44 0.605925 0.839695 0.00000000 :BAN00045: 45 0.631820 0.911879 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88846 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233139 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2497 0.0254 2.1569 4.3514 0.0000 1.3175 1.2508 1.2140 2.4673 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1608 -0.2514 6.0940 -3.4386 0.0151 -0.5029 0.0044 -0.6604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1785 0.4143 0.2131 6.2346 0.3257 0.0210 0.2637 :VZZ001: EFG INSIDE SPHERE 1 = -0.054074 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1334 9.9773 0.0093 0.3882 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6368 -0.2160 0.0753 -0.2026 9.9193 -1.2922 0.0002 -2.0376 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3657 0.1381 1.0581 0.2173 0.0580 0.3055 0.0091 0.3236 :VZZ002: EFG INSIDE SPHERE 2 = -2.189388 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878988 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1353 -4.7886 6.0415 -2.6363 0.0087 -0.2615 0.0015 -0.4334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2418 0.1897 0.3354 0.2223 0.0987 0.2567 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.116526 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.286944530 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2371134638 = 26.1705932152 sum_i Sigma_oo(i)*n(i)/2= 81.8985540655 *n/2= 81.9157893825 :EORB -0.68775273508 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396248636 Ry :2S 001: 2S -59.322570208 Ry :2PP001: 2P* -51.024603717 Ry :2P 001: 2P -50.107195522 Ry :3S 001: 3S -5.988308623 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.404 0.000 0.000 -85.404 :1S 002: 1S -804.518894587 Ry :2S 002: 2S -99.917721809 Ry :2PP002: 2P* -88.776028963 Ry :2P 002: 2P -86.433496953 Ry :3S 002: 3S -11.515623223 Ry :3PP002: 3P* -7.843155084 Ry :3P 002: 3P -7.528907153 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.966 0.000 0.000 44.966 :1S 003: 1S -91.802657839 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055334 0.000000 14883.185376 14889.240711 :RTO002: 2 27.397673 0.000000 31233.449611 31260.847285 :RTO003: 3 71.062202 0.000000 1081.933665 1152.995867 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5262365 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2325087 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235190 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5267079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353463 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004337 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006802 :DIS : CHARGE DISTANCE ( 0.0019798 for atom 1 spin 1) 0.0010312 :BIG check (qbig,qrms,qtot) 0.660D-03 0.873D-03 0.103D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42150 DISTAN 0.0002624 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0006395 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.520D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 1.0664 Expected 0.0391 Next 0.0361 All 1.0732 :INFO : Bounds 0.411D-01 0.200D+00 0.277D+01 0.411D-01 :DIRM : MEMORY 8/8 RESCALE 5.196 RED 1.066 PRED 0.039 NEXT 0.036 :INFO : DMIXM and Projections 0.411D-01 0.361D-01 :DIRP : |BROYD|= 0.813D-04 |PRATT|= 0.239D-03 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.358D-03 |PRATT|= 0.132D-02 ANGLE= 40.8 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5267247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230283 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432441 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.094 0.000 0.000 17.094 partial forces :FOR003: 3.ATOM 89.630 0.000 0.000 -89.630 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.094 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.630 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.094000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.630000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE436:436. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42278E+00 :EFG001: EFG = 0.25606 *10**21 V / m**2 V20 TOT/SRF= 0.22176 0.02257 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12803 0.00000 0.00000 -0.12803 0.00000 0.00000 0.00000 -0.12803 0.00000 0.00000 -0.12803 0.00000 0.00000 0.00000 0.25606 0.00000 0.00000 0.25606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.17533 *10**21 V / m**2 V20 TOT/SRF= -1.88389 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08767 0.00000 0.00000 1.08767 0.00000 0.00000 0.00000 1.08767 0.00000 0.00000 1.08767 0.00000 0.00000 0.00000 -2.17533 0.00000 0.00000 -2.17533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43265E+00 :EFG003: EFG = -1.12406 *10**21 V / m**2 V20 TOT/SRF= -0.97346 -0.02406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56203 0.00000 0.00000 0.56203 0.00000 0.00000 0.00000 0.56203 0.00000 0.00000 0.56203 0.00000 0.00000 0.00000 -1.12406 0.00000 0.00000 -1.12406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.416 0.000 0.000 102.416 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.563 0.000 0.000 -134.563 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220072E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220072E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885679E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885679E-02 :DEN : DENSITY INTEGRALS = -6085.477529 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52121 -0.45825 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02803 0.52121 -0.54924 v5,v5c,v5x -1.21306 -0.45825 -0.75481 :VZERY:v0,v0c,v0x -0.70618 0.00000 -0.70618 v5,v5c,v5x -0.70618 0.00000 -0.70618 :VZERX:v0,v0c,v0x 0.00104 0.69807 -0.69704 v5,v5c,v5x 0.00104 0.69807 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3075 E(BOTTOM)= 0.090 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993212 -5.0992865 -3.4989939 -3.4989939 -3.4928936 :EIG00006: -3.4928936 -3.4913152 -3.4899785 -2.6570799 -2.6570799 :EIG00011: -2.6568608 -2.6568608 -2.6545579 -2.6542646 -1.2935680 :EIG00016: -1.2933837 -1.2928916 -1.2926201 -1.2923663 -1.2923663 :EIG00021: -1.2920211 -1.2920211 -1.2914483 -1.2913918 -0.3411336 :EIG00026: -0.1913304 0.0511422 0.1610302 0.2202392 0.2202392 :EIG00031: 0.2373710 0.3193499 0.3273362 0.3273362 0.3355330 :EIG00036: 0.3945846 0.4076069 0.4076069 0.4367283 0.5385756 :EIG00041: 0.6562284 0.6799521 0.6799521 0.7233515 0.7359502 :EIG00046: 0.8017824 0.8206182 0.8206182 0.9998025 1.0035949 :EIG00051: 1.0965218 1.1741240 1.1741240 1.2264158 1.2308218 :EIG00056: 1.3161974 1.3191955 1.3191955 1.5212956 1.5212956 :EIG00061: 1.5232132 1.5232132 1.5712356 1.6143777 1.6513845 :EIG00066: 1.6513845 1.6727501 1.7211599 1.7273622 1.8538263 :EIG00071: 1.9641368 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182219 0.244528 2.00000000 :BAN00031: 31 0.222660 0.269561 2.00000000 :BAN00032: 32 0.236165 0.334881 2.00000000 :BAN00033: 33 0.265922 0.334881 2.00000000 :BAN00034: 34 0.274112 0.349008 2.00000000 :BAN00035: 35 0.288664 0.376941 2.00000000 :BAN00036: 36 0.299220 0.394589 1.93058583 :BAN00037: 37 0.339590 0.423247 1.89507658 :BAN00038: 38 0.340036 0.429983 1.86826110 :BAN00039: 39 0.370325 0.524599 0.19930481 :BAN00040: 40 0.370886 0.554768 0.10677168 :BAN00041: 41 0.440602 0.662202 0.00000000 :BAN00042: 42 0.440637 0.679979 0.00000000 :BAN00043: 43 0.601768 0.820702 0.00000000 :BAN00044: 44 0.605926 0.839695 0.00000000 :BAN00045: 45 0.631819 0.911878 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88845 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2497 0.0254 2.1569 4.3514 0.0000 1.3175 1.2509 1.2140 2.4673 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1608 -0.2514 6.0940 -3.4386 0.0151 -0.5028 0.0044 -0.6604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1785 0.4143 0.2131 6.2346 0.3257 0.0210 0.2637 :VZZ001: EFG INSIDE SPHERE 1 = -0.051474 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1334 9.9773 0.0093 0.3882 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6368 -0.2160 0.0753 -0.2026 9.9193 -1.2922 0.0002 -2.0376 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3657 0.1381 1.0581 0.2173 0.0580 0.3055 0.0091 0.3236 :VZZ002: EFG INSIDE SPHERE 2 = -2.189485 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878978 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1353 -4.7886 6.0415 -2.6363 0.0087 -0.2615 0.0015 -0.4334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2418 0.1897 0.3354 0.2223 0.0987 0.2567 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.116507 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.287050457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2371134638 = 26.1705932152 sum_i Sigma_oo(i)*n(i)/2= 81.8985540655 *n/2= 81.9157893825 :EORB -0.68775273508 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396248055 Ry :2S 001: 2S -59.322570620 Ry :2PP001: 2P* -51.024603964 Ry :2P 001: 2P -50.107195784 Ry :3S 001: 3S -5.988312304 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.350 0.000 0.000 -85.350 :1S 002: 1S -804.518896162 Ry :2S 002: 2S -99.917723232 Ry :2PP002: 2P* -88.776030398 Ry :2P 002: 2P -86.433498387 Ry :3S 002: 3S -11.515624758 Ry :3PP002: 3P* -7.843156620 Ry :3P 002: 3P -7.528908690 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.956 0.000 0.000 44.956 :1S 003: 1S -91.802657370 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055364 0.000000 14883.185350 14889.240714 :RTO002: 2 27.397687 0.000000 31233.449675 31260.847362 :RTO003: 3 71.062092 0.000000 1081.933667 1152.995759 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5261999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2325423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235146 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5267247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230283 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019531 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004323 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006695 :DIS : CHARGE DISTANCE ( 0.0019531 for atom 1 spin 1) 0.0010183 :BIG check (qbig,qrms,qtot) 0.651D-03 0.861D-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 5.42149 DISTAN 0.0002584 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0006301 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 0.9850 Expected 0.0361 Next 0.0375 All 0.9852 :INFO : Bounds 0.417D-01 0.200D+00 0.266D+01 0.417D-01 :DIRM : MEMORY 8/8 RESCALE 5.062 RED 0.985 PRED 0.036 NEXT 0.038 :INFO : DMIXM and Projections 0.417D-01 0.375D-01 :DIRP : |BROYD|= 0.366D-03 |PRATT|= 0.233D-03 ANGLE= 39.9 DEGREES :DIRB : |BROYD|= 0.167D-02 |PRATT|= 0.132D-02 ANGLE= 39.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5268013 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230172 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432449 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.066 0.000 0.000 17.066 partial forces :FOR003: 3.ATOM 89.607 0.000 0.000 -89.607 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.066 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.607 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.066000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.607000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE437:437. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42275E+00 :EFG001: EFG = 0.24560 *10**21 V / m**2 V20 TOT/SRF= 0.21270 0.02252 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12280 0.00000 0.00000 -0.12280 0.00000 0.00000 0.00000 -0.12280 0.00000 0.00000 -0.12280 0.00000 0.00000 0.00000 0.24560 0.00000 0.00000 0.24560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.17790 *10**21 V / m**2 V20 TOT/SRF= -1.88611 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08895 0.00000 0.00000 1.08895 0.00000 0.00000 0.00000 1.08895 0.00000 0.00000 1.08895 0.00000 0.00000 0.00000 -2.17790 0.00000 0.00000 -2.17790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43267E+00 :EFG003: EFG = -1.12366 *10**21 V / m**2 V20 TOT/SRF= -0.97312 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56183 0.00000 0.00000 0.56183 0.00000 0.00000 0.00000 0.56183 0.00000 0.00000 0.56183 0.00000 0.00000 0.00000 -1.12366 0.00000 0.00000 -1.12366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.992 0.000 0.000 101.992 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.403 0.000 0.000 -134.403 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126072E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126072E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220309E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220309E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885272E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1885272E-02 :DEN : DENSITY INTEGRALS = -6085.476665 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52125 -0.45833 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02799 0.52125 -0.54924 v5,v5c,v5x -1.21313 -0.45833 -0.75480 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00104 0.69807 -0.69704 v5,v5c,v5x 0.00104 0.69807 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3075 E(BOTTOM)= 0.090 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993081 -5.0992734 -3.4990290 -3.4990290 -3.4929287 :EIG00006: -3.4929287 -3.4913114 -3.4899747 -2.6570670 -2.6570670 :EIG00011: -2.6568479 -2.6568479 -2.6545463 -2.6542529 -1.2935731 :EIG00016: -1.2933889 -1.2928970 -1.2926254 -1.2923712 -1.2923712 :EIG00021: -1.2920260 -1.2920260 -1.2914531 -1.2913966 -0.3411401 :EIG00026: -0.1913341 0.0511407 0.1610003 0.2202269 0.2202269 :EIG00031: 0.2373318 0.3193472 0.3273255 0.3273255 0.3355271 :EIG00036: 0.3945443 0.4075989 0.4075989 0.4366879 0.5385844 :EIG00041: 0.6562265 0.6799522 0.6799522 0.7233575 0.7359343 :EIG00046: 0.8017870 0.8206212 0.8206212 0.9998042 1.0035976 :EIG00051: 1.0965236 1.1741202 1.1741202 1.2264264 1.2308268 :EIG00056: 1.3162001 1.3191956 1.3191956 1.5212961 1.5212961 :EIG00061: 1.5232198 1.5232198 1.5712380 1.6143681 1.6513884 :EIG00066: 1.6513884 1.6727565 1.7211516 1.7273589 1.8538324 :EIG00071: 1.9641383 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182200 0.244514 2.00000000 :BAN00031: 31 0.222652 0.269542 2.00000000 :BAN00032: 32 0.236153 0.334868 2.00000000 :BAN00033: 33 0.265907 0.334868 2.00000000 :BAN00034: 34 0.274096 0.348996 2.00000000 :BAN00035: 35 0.288644 0.376934 2.00000000 :BAN00036: 36 0.299220 0.394549 1.93057727 :BAN00037: 37 0.339565 0.423237 1.89514255 :BAN00038: 38 0.340007 0.429972 1.86838535 :BAN00039: 39 0.370312 0.524596 0.19916349 :BAN00040: 40 0.370873 0.554766 0.10673135 :BAN00041: 41 0.440591 0.662200 0.00000000 :BAN00042: 42 0.440625 0.679979 0.00000000 :BAN00043: 43 0.601769 0.820707 0.00000000 :BAN00044: 44 0.605931 0.839696 0.00000000 :BAN00045: 45 0.631816 0.911874 0.00000000 Energy to separate low and high energystates: -0.00623 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88843 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48236 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233360 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2498 0.0254 2.1569 4.3514 0.0000 1.3175 1.2511 1.2141 2.4672 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1609 -0.2514 6.0940 -3.4386 0.0151 -0.5028 0.0044 -0.6604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1784 0.4143 0.2131 6.2348 0.3257 0.0210 0.2637 :VZZ001: EFG INSIDE SPHERE 1 = -0.039516 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124686 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1334 9.9773 0.0093 0.3882 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6368 -0.2160 0.0753 -0.2026 9.9193 -1.2922 0.0002 -2.0375 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1381 1.0580 0.2173 0.0580 0.3055 0.0091 0.3236 :VZZ002: EFG INSIDE SPHERE 2 = -2.189934 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878921 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1353 -4.7886 6.0415 -2.6362 0.0087 -0.2615 0.0015 -0.4334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2418 0.1897 0.3354 0.2223 0.0987 0.2567 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.116412 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.287595311 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2371134638 = 26.1705932152 sum_i Sigma_oo(i)*n(i)/2= 81.8985540655 *n/2= 81.9157893825 :EORB -0.68775273508 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396251853 Ry :2S 001: 2S -59.322578534 Ry :2PP001: 2P* -51.024611189 Ry :2P 001: 2P -50.107203075 Ry :3S 001: 3S -5.988333847 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.074 0.000 0.000 -85.074 :1S 002: 1S -804.518900112 Ry :2S 002: 2S -99.917726880 Ry :2PP002: 2P* -88.776034042 Ry :2P 002: 2P -86.433502032 Ry :3S 002: 3S -11.515629749 Ry :3PP002: 3P* -7.843161637 Ry :3P 002: 3P -7.528913731 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.910 0.000 0.000 44.910 :1S 003: 1S -91.802653912 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055512 0.000000 14883.185235 14889.240747 :RTO002: 2 27.397705 0.000000 31233.449910 31260.847614 :RTO003: 3 71.061532 0.000000 1081.933676 1152.995208 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5259978 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2327299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5268013 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230172 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004156 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006139 :DIS : CHARGE DISTANCE ( 0.0018042 for atom 1 spin 1) 0.0009446 :BIG check (qbig,qrms,qtot) 0.601D-03 0.796D-03 0.945D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42144 DISTAN 0.0002391 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005828 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 0.9252 Expected 0.0375 Next 0.0451 All 0.9250 :INFO : Bounds 0.451D-01 0.200D+00 0.222D+01 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 4.937 RED 0.925 PRED 0.038 NEXT 0.045 :INFO : DMIXM and Projections 0.451D-01 0.451D-01 :DIRP : |BROYD|= 0.431D-03 |PRATT|= 0.227D-03 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.200D-02 |PRATT|= 0.131D-02 ANGLE= 40.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5268841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352768 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230073 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782739 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432491 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.918 0.000 0.000 16.918 partial forces :FOR003: 3.ATOM 89.493 0.000 0.000 -89.493 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.918 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.493 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.918000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.493000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE438:438. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42272E+00 :EFG001: EFG = 0.23335 *10**21 V / m**2 V20 TOT/SRF= 0.20209 0.02246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11667 0.00000 0.00000 -0.11667 0.00000 0.00000 0.00000 -0.11667 0.00000 0.00000 -0.11667 0.00000 0.00000 0.00000 0.23335 0.00000 0.00000 0.23335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24278E+00 :EFG002: EFG = -2.18100 *10**21 V / m**2 V20 TOT/SRF= -1.88880 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09050 0.00000 0.00000 1.09050 0.00000 0.00000 0.00000 1.09050 0.00000 0.00000 1.09050 0.00000 0.00000 0.00000 -2.18100 0.00000 0.00000 -2.18100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43269E+00 :EFG003: EFG = -1.12317 *10**21 V / m**2 V20 TOT/SRF= -0.97269 -0.02402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56159 0.00000 0.00000 0.56159 0.00000 0.00000 0.00000 0.56159 0.00000 0.00000 0.56159 0.00000 0.00000 0.00000 -1.12317 0.00000 0.00000 -1.12317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.525 0.000 0.000 101.525 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.220 0.000 0.000 -134.220 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126400E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126400E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220584E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220584E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884786E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1884786E-02 :DEN : DENSITY INTEGRALS = -6085.475852 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52129 -0.45842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02796 0.52129 -0.54925 v5,v5c,v5x -1.21320 -0.45842 -0.75478 :VZERY:v0,v0c,v0x -0.70619 0.00000 -0.70619 v5,v5c,v5x -0.70619 0.00000 -0.70619 :VZERX:v0,v0c,v0x 0.00104 0.69807 -0.69703 v5,v5c,v5x 0.00104 0.69807 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3075 E(BOTTOM)= 0.090 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992950 -5.0992603 -3.4990675 -3.4990675 -3.4929672 :EIG00006: -3.4929672 -3.4913046 -3.4899679 -2.6570540 -2.6570540 :EIG00011: -2.6568349 -2.6568349 -2.6545348 -2.6542415 -1.2935771 :EIG00016: -1.2933928 -1.2929011 -1.2926296 -1.2923748 -1.2923748 :EIG00021: -1.2920296 -1.2920296 -1.2914567 -1.2914002 -0.3411471 :EIG00026: -0.1913377 0.0511389 0.1609665 0.2202142 0.2202142 :EIG00031: 0.2372878 0.3193456 0.3273146 0.3273146 0.3355221 :EIG00036: 0.3944995 0.4075906 0.4075906 0.4366431 0.5385944 :EIG00041: 0.6562245 0.6799535 0.6799535 0.7233648 0.7359167 :EIG00046: 0.8017926 0.8206244 0.8206244 0.9998063 1.0036003 :EIG00051: 1.0965259 1.1741158 1.1741158 1.2264387 1.2308325 :EIG00056: 1.3162034 1.3191961 1.3191961 1.5212966 1.5212966 :EIG00061: 1.5232273 1.5232273 1.5712408 1.6143570 1.6513931 :EIG00066: 1.6513931 1.6727641 1.7211425 1.7273551 1.8538389 :EIG00071: 1.9641403 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182178 0.244499 2.00000000 :BAN00031: 31 0.222645 0.269522 2.00000000 :BAN00032: 32 0.236140 0.334855 2.00000000 :BAN00033: 33 0.265891 0.334855 2.00000000 :BAN00034: 34 0.274078 0.348984 2.00000000 :BAN00035: 35 0.288623 0.376927 2.00000000 :BAN00036: 36 0.299221 0.394504 1.93056583 :BAN00037: 37 0.339539 0.423227 1.89521450 :BAN00038: 38 0.339976 0.429960 1.86852009 :BAN00039: 39 0.370298 0.524593 0.19899608 :BAN00040: 40 0.370860 0.554763 0.10668466 :BAN00041: 41 0.440579 0.662198 0.00000000 :BAN00042: 42 0.440614 0.679980 0.00000000 :BAN00043: 43 0.601771 0.820714 0.00000000 :BAN00044: 44 0.605937 0.839696 0.00000000 :BAN00045: 45 0.631812 0.911869 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88840 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233563 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5083 6.2500 0.0254 2.1569 4.3514 0.0000 1.3174 1.2513 1.2141 2.4672 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1609 -0.2514 6.0940 -3.4386 0.0151 -0.5028 0.0044 -0.6604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2828 0.1784 0.4143 0.2131 6.2350 0.3256 0.0210 0.2637 :VZZ001: EFG INSIDE SPHERE 1 = -0.025503 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124652 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1333 9.9773 0.0093 0.3882 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6368 -0.2160 0.0753 -0.2026 9.9193 -1.2922 0.0002 -2.0373 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1380 1.0580 0.2173 0.0580 0.3055 0.0091 0.3236 :VZZ002: EFG INSIDE SPHERE 2 = -2.190474 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1353 -4.7887 6.0415 -2.6362 0.0087 -0.2615 0.0015 -0.4335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2418 0.1897 0.3354 0.2223 0.0987 0.2567 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.116308 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.288160346 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2371134638 = 26.1705932152 sum_i Sigma_oo(i)*n(i)/2= 81.8985540655 *n/2= 81.9157893825 :EORB -0.68775273508 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396254290 Ry :2S 001: 2S -59.322585112 Ry :2PP001: 2P* -51.024617042 Ry :2P 001: 2P -50.107208997 Ry :3S 001: 3S -5.988356448 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.764 0.000 0.000 -84.764 :1S 002: 1S -804.518902459 Ry :2S 002: 2S -99.917728878 Ry :2PP002: 2P* -88.776036037 Ry :2P 002: 2P -86.433504029 Ry :3S 002: 3S -11.515633405 Ry :3PP002: 3P* -7.843165337 Ry :3P 002: 3P -7.528917467 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.854 0.000 0.000 44.854 :1S 003: 1S -91.802652838 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055685 0.000000 14883.185095 14889.240780 :RTO002: 2 27.397707 0.000000 31233.450181 31260.847889 :RTO003: 3 71.060971 0.000000 1081.933688 1152.994659 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5257815 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2329333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1234502 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8788602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5268841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2352768 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230073 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782739 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016448 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003954 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005552 :DIS : CHARGE DISTANCE ( 0.0016448 for atom 1 spin 1) 0.0008652 :BIG check (qbig,qrms,qtot) 0.548D-03 0.727D-03 0.865D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42139 DISTAN 0.0002161 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005285 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.531D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 0.9053 Expected 0.0451 Next 0.0951 All 0.9068 :INFO : Bounds 0.497D-01 0.200D+00 0.105D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 5.313 RED 0.905 PRED 0.045 NEXT 0.095 :INFO : DMIXM and Projections 0.497D-01 0.951D-01 :DIRP : |BROYD|= 0.417D-02 |PRATT|= 0.243D-03 ANGLE= 40.6 DEGREES :DIRB : |BROYD|= 0.184D-01 |PRATT|= 0.132D-02 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5276588 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229252 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.432536 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.761 0.000 0.000 16.761 partial forces :FOR003: 3.ATOM 89.366 0.000 0.000 -89.366 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.761 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.366 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.761000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.366000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE439:439. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42245E+00 :EFG001: EFG = 0.12238 *10**21 V / m**2 V20 TOT/SRF= 0.10599 0.02192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06119 0.00000 0.00000 -0.06119 0.00000 0.00000 0.00000 -0.06119 0.00000 0.00000 -0.06119 0.00000 0.00000 0.00000 0.12238 0.00000 0.00000 0.12238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24275E+00 :EFG002: EFG = -2.20777 *10**21 V / m**2 V20 TOT/SRF= -1.91199 -0.01061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10389 0.00000 0.00000 1.10389 0.00000 0.00000 0.00000 1.10389 0.00000 0.00000 1.10389 0.00000 0.00000 0.00000 -2.20777 0.00000 0.00000 -2.20777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.11885 *10**21 V / m**2 V20 TOT/SRF= -0.96895 -0.02381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55942 0.00000 0.00000 0.55942 0.00000 0.00000 0.00000 0.55942 0.00000 0.00000 0.55942 0.00000 0.00000 0.00000 -1.11885 0.00000 0.00000 -1.11885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.376 0.000 0.000 97.376 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.587 0.000 0.000 -132.587 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128799E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128799E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223802E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223802E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880331E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880331E-02 :DEN : DENSITY INTEGRALS = -6085.467102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52167 -0.45924 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02764 0.52167 -0.54931 v5,v5c,v5x -1.21391 -0.45924 -0.75466 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00103 0.69806 -0.69703 v5,v5c,v5x 0.00103 0.69806 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991788 -5.0991441 -3.4994542 -3.4994542 -3.4933543 :EIG00006: -3.4933543 -3.4912729 -3.4899360 -2.6569396 -2.6569396 :EIG00011: -2.6567205 -2.6567205 -2.6544345 -2.6541412 -1.2936054 :EIG00016: -1.2934210 -1.2929311 -1.2926593 -1.2924007 -1.2924007 :EIG00021: -1.2920559 -1.2920559 -1.2914821 -1.2914257 -0.3412098 :EIG00026: -0.1913712 0.0511179 0.1606427 0.2200819 0.2200819 :EIG00031: 0.2368598 0.3193105 0.3271996 0.3271996 0.3354538 :EIG00036: 0.3940611 0.4075049 0.4075049 0.4362031 0.5386857 :EIG00041: 0.6562092 0.6799739 0.6799739 0.7234376 0.7357770 :EIG00046: 0.8018431 0.8206509 0.8206509 0.9998604 1.0036499 :EIG00051: 1.0965510 1.1740773 1.1740773 1.2265783 1.2308948 :EIG00056: 1.3162354 1.3192325 1.3192325 1.5213262 1.5213262 :EIG00061: 1.5233093 1.5233093 1.5713121 1.6142646 1.6515740 :EIG00066: 1.6515740 1.6728307 1.7213299 1.7273377 1.8539683 :EIG00071: 1.9641977 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181975 0.244347 2.00000000 :BAN00031: 31 0.222563 0.269317 2.00000000 :BAN00032: 32 0.236012 0.334718 2.00000000 :BAN00033: 33 0.265733 0.334718 2.00000000 :BAN00034: 34 0.273900 0.348851 2.00000000 :BAN00035: 35 0.288404 0.376851 2.00000000 :BAN00036: 36 0.299223 0.394065 1.93051751 :BAN00037: 37 0.339273 0.423122 1.89597186 :BAN00038: 38 0.339661 0.429841 1.86976843 :BAN00039: 39 0.370151 0.524564 0.19749344 :BAN00040: 40 0.370714 0.554744 0.10624877 :BAN00041: 41 0.440449 0.662184 0.00000000 :BAN00042: 42 0.440486 0.680000 0.00000000 :BAN00043: 43 0.601785 0.820780 0.00000000 :BAN00044: 44 0.605993 0.839709 0.00000000 :BAN00045: 45 0.631778 0.911848 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88815 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2519 0.0254 2.1569 4.3515 0.0000 1.3170 1.2535 1.2150 2.4664 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1611 -0.2515 6.0941 -3.4388 0.0151 -0.5027 0.0044 -0.6604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2827 0.1783 0.4143 0.2130 6.2368 0.3254 0.0210 0.2636 :VZZ001: EFG INSIDE SPHERE 1 = 0.102713 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124288 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1330 9.9773 0.0093 0.3881 0.7449 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6368 -0.2161 0.0753 -0.2027 9.9193 -1.2922 0.0002 -2.0364 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3658 0.1379 1.0576 0.2172 0.0580 0.3053 0.0091 0.3234 :VZZ002: EFG INSIDE SPHERE 2 = -2.195478 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878274 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1352 -4.7888 6.0414 -2.6361 0.0087 -0.2616 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2417 0.1895 0.3352 0.2222 0.0986 0.2566 0.0131 0.2597 :VZZ003: EFG INSIDE SPHERE 3 = -1.115242 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.294037071 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2371134638 = 26.1705932152 sum_i Sigma_oo(i)*n(i)/2= 81.8985540655 *n/2= 81.9157893825 :EORB -0.68775273508 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396306069 Ry :2S 001: 2S -59.322686016 Ry :2PP001: 2P* -51.024710080 Ry :2P 001: 2P -50.107302773 Ry :3S 001: 3S -5.988598294 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.014 0.000 0.000 -82.014 :1S 002: 1S -804.518919399 Ry :2S 002: 2S -99.917741184 Ry :2PP002: 2P* -88.776048587 Ry :2P 002: 2P -86.433516560 Ry :3S 002: 3S -11.515658663 Ry :3PP002: 3P* -7.843191039 Ry :3P 002: 3P -7.528943479 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.360 0.000 0.000 44.360 :1S 003: 1S -91.802652018 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057277 0.000000 14883.183694 14889.240971 :RTO002: 2 27.397721 0.000000 31233.452327 31260.850048 :RTO003: 3 71.055984 0.000000 1081.933833 1152.989817 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236276 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230856 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782742 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5276588 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229252 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001473 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001656 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000347 :DIS : CHARGE DISTANCE ( 0.0001656 for atom 2 spin 1) 0.0001159 :BIG check (qbig,qrms,qtot) 0.552D-04 0.916D-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 5.42098 DISTAN 0.0000634 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0000381 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 0.2136 Expected 0.0951 Next 0.9848 All 0.0852 :INFO : Bounds 0.994D-01 0.200D+00 0.102D+00 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 4.585 RED 0.214 PRED 0.095 NEXT 0.985 :INFO : DMIXM and Projections 0.994D-01 0.985D+00 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.123D-03 ANGLE= 8.3 DEGREES :DIRB : |BROYD|= 0.248D-03 |PRATT|= 0.224D-03 ANGLE= 21.0 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5276284 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349560 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229418 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.433040 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.362 0.000 0.000 15.362 partial forces :FOR003: 3.ATOM 88.227 0.000 0.000 -88.227 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.362 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.227 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.362000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.227000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE440:440. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42245E+00 :EFG001: EFG = 0.12255 *10**21 V / m**2 V20 TOT/SRF= 0.10613 0.02192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06128 0.00000 0.00000 -0.06128 0.00000 0.00000 0.00000 -0.06128 0.00000 0.00000 -0.06128 0.00000 0.00000 0.00000 0.12255 0.00000 0.00000 0.12255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24276E+00 :EFG002: EFG = -2.20686 *10**21 V / m**2 V20 TOT/SRF= -1.91120 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10343 0.00000 0.00000 1.10343 0.00000 0.00000 0.00000 1.10343 0.00000 0.00000 1.10343 0.00000 0.00000 0.00000 -2.20686 0.00000 0.00000 -2.20686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.11892 *10**21 V / m**2 V20 TOT/SRF= -0.96901 -0.02381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55946 0.00000 0.00000 0.55946 0.00000 0.00000 0.00000 0.55946 0.00000 0.00000 0.55946 0.00000 0.00000 0.00000 -1.11892 0.00000 0.00000 -1.11892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.347 0.000 0.000 97.347 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.588 0.000 0.000 -132.588 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223953E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223953E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880364E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880364E-02 :DEN : DENSITY INTEGRALS = -6085.467483 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52167 -0.45924 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02764 0.52167 -0.54931 v5,v5c,v5x -1.21390 -0.45924 -0.75466 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00103 0.69806 -0.69702 v5,v5c,v5x 0.00103 0.69806 -0.69702 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991844 -5.0991497 -3.4994545 -3.4994545 -3.4933545 :EIG00006: -3.4933545 -3.4912707 -3.4899337 -2.6569454 -2.6569454 :EIG00011: -2.6567263 -2.6567263 -2.6544404 -2.6541471 -1.2935983 :EIG00016: -1.2934139 -1.2929240 -1.2926521 -1.2923941 -1.2923941 :EIG00021: -1.2920493 -1.2920493 -1.2914756 -1.2914193 -0.3412089 :EIG00026: -0.1913687 0.0511173 0.1606405 0.2200822 0.2200822 :EIG00031: 0.2368579 0.3193109 0.3272003 0.3272003 0.3354543 :EIG00036: 0.3940596 0.4075051 0.4075051 0.4362019 0.5386870 :EIG00041: 0.6562101 0.6799763 0.6799763 0.7234380 0.7357772 :EIG00046: 0.8018436 0.8206499 0.8206499 0.9998602 1.0036482 :EIG00051: 1.0965499 1.1740760 1.1740760 1.2265789 1.2308961 :EIG00056: 1.3162359 1.3192336 1.3192336 1.5213248 1.5213248 :EIG00061: 1.5233090 1.5233090 1.5713125 1.6142632 1.6515737 :EIG00066: 1.6515737 1.6728307 1.7213294 1.7273367 1.8539674 :EIG00071: 1.9641970 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181974 0.244347 2.00000000 :BAN00031: 31 0.222564 0.269317 2.00000000 :BAN00032: 32 0.236011 0.334719 2.00000000 :BAN00033: 33 0.265732 0.334719 2.00000000 :BAN00034: 34 0.273899 0.348851 2.00000000 :BAN00035: 35 0.288404 0.376851 2.00000000 :BAN00036: 36 0.299224 0.394064 1.93051864 :BAN00037: 37 0.339272 0.423122 1.89597756 :BAN00038: 38 0.339660 0.429841 1.86977692 :BAN00039: 39 0.370152 0.524564 0.19748641 :BAN00040: 40 0.370715 0.554744 0.10624825 :BAN00041: 41 0.440449 0.662185 0.00000000 :BAN00042: 42 0.440486 0.680002 0.00000000 :BAN00043: 43 0.601785 0.820781 0.00000000 :BAN00044: 44 0.605994 0.839708 0.00000000 :BAN00045: 45 0.631777 0.911848 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88815 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236400 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2528 0.0254 2.1566 4.3517 0.0000 1.3164 1.2640 1.2116 2.4608 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2512 6.0951 -3.4383 0.0151 -0.5029 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2808 0.1790 0.4132 0.2130 6.2377 0.3251 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.435158 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124073 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6317 -0.2163 0.0768 -0.2024 9.9194 -1.2922 0.0002 -2.0305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3707 0.1370 1.0561 0.2173 0.0580 0.3048 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.157005 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877967 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1361 -4.7868 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1898 0.3354 0.2219 0.0985 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118372 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.298705764 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3255750812 = 26.1807173425 sum_i Sigma_oo(i)*n(i)/2= 81.9623377552 *n/2= 81.9883416571 :EORB -0.685414104606 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396292778 Ry :2S 001: 2S -59.322677081 Ry :2PP001: 2P* -51.024700475 Ry :2P 001: 2P -50.107293229 Ry :3S 001: 3S -5.988597439 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.998 0.000 0.000 -81.998 :1S 002: 1S -804.518917152 Ry :2S 002: 2S -99.917738051 Ry :2PP002: 2P* -88.776045692 Ry :2P 002: 2P -86.433513636 Ry :3S 002: 3S -11.515651790 Ry :3PP002: 3P* -7.843184156 Ry :3P 002: 3P -7.528936545 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.362 0.000 0.000 44.362 :1S 003: 1S -91.802663765 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057277 0.000000 14883.183338 14889.240615 :RTO002: 2 27.389845 0.000000 31233.452095 31260.841939 :RTO003: 3 71.055667 0.000000 1081.933865 1152.989532 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357699 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228707 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5276284 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349560 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229418 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016440 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000900 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002973 :DIS : CHARGE DISTANCE ( 0.0016440 for atom 1 spin 1) 0.0006771 :BIG check (qbig,qrms,qtot) 0.548D-03 0.683D-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 5.42102 DISTAN 0.0003519 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006699 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 13.0513 Expected 0.9848 Next 0.0642 All 15.0517 :INFO : Bounds 0.497D-01 0.200D+00 0.156D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.529 RED 13.051 PRED 0.985 NEXT 0.064 :INFO : DMIXM and Projections 0.497D-01 0.642D-01 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.338D-03 ANGLE= 76.6 DEGREES :DIRB : |BROYD|= 0.683D-03 |PRATT|= 0.168D-02 ANGLE= 27.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5276403 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349667 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229372 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435424 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.349 0.000 0.000 15.349 partial forces :FOR003: 3.ATOM 88.226 0.000 0.000 -88.226 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.349 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.226 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.349000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.226000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE441:441. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42246E+00 :EFG001: EFG = 0.12604 *10**21 V / m**2 V20 TOT/SRF= 0.10915 0.02192 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06302 0.00000 0.00000 -0.06302 0.00000 0.00000 0.00000 -0.06302 0.00000 0.00000 -0.06302 0.00000 0.00000 0.00000 0.12604 0.00000 0.00000 0.12604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24276E+00 :EFG002: EFG = -2.20676 *10**21 V / m**2 V20 TOT/SRF= -1.91111 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10338 0.00000 0.00000 1.10338 0.00000 0.00000 0.00000 1.10338 0.00000 0.00000 1.10338 0.00000 0.00000 0.00000 -2.20676 0.00000 0.00000 -2.20676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.11888 *10**21 V / m**2 V20 TOT/SRF= -0.96898 -0.02380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55944 0.00000 0.00000 0.55944 0.00000 0.00000 0.00000 0.55944 0.00000 0.00000 0.55944 0.00000 0.00000 0.00000 -1.11888 0.00000 0.00000 -1.11888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.615 0.000 0.000 97.615 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.593 0.000 0.000 -132.593 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128643E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128643E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224220E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224220E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880323E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880323E-02 :DEN : DENSITY INTEGRALS = -6085.467298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45923 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52165 -0.54931 v5,v5c,v5x -1.21390 -0.45923 -0.75466 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00103 0.69806 -0.69703 v5,v5c,v5x 0.00103 0.69806 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991865 -5.0991518 -3.4994479 -3.4994479 -3.4933480 :EIG00006: -3.4933480 -3.4912755 -3.4899385 -2.6569467 -2.6569467 :EIG00011: -2.6567277 -2.6567277 -2.6544423 -2.6541490 -1.2935982 :EIG00016: -1.2934138 -1.2929241 -1.2926522 -1.2923946 -1.2923946 :EIG00021: -1.2920498 -1.2920498 -1.2914763 -1.2914200 -0.3412059 :EIG00026: -0.1913664 0.0511168 0.1606485 0.2200853 0.2200853 :EIG00031: 0.2368667 0.3193102 0.3272030 0.3272030 0.3354550 :EIG00036: 0.3940692 0.4075071 0.4075071 0.4362101 0.5386828 :EIG00041: 0.6562106 0.6799762 0.6799762 0.7234363 0.7357815 :EIG00046: 0.8018448 0.8206485 0.8206485 0.9998597 1.0036468 :EIG00051: 1.0965499 1.1740785 1.1740785 1.2265764 1.2308928 :EIG00056: 1.3162369 1.3192339 1.3192339 1.5213253 1.5213253 :EIG00061: 1.5233067 1.5233067 1.5713115 1.6142665 1.6515724 :EIG00066: 1.6515724 1.6728301 1.7213308 1.7273390 1.8539650 :EIG00071: 1.9641976 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181979 0.244350 2.00000000 :BAN00031: 31 0.222566 0.269320 2.00000000 :BAN00032: 32 0.236014 0.334722 2.00000000 :BAN00033: 33 0.265735 0.334722 2.00000000 :BAN00034: 34 0.273903 0.348853 2.00000000 :BAN00035: 35 0.288407 0.376852 2.00000000 :BAN00036: 36 0.299222 0.394073 1.93051744 :BAN00037: 37 0.339277 0.423125 1.89595763 :BAN00038: 38 0.339667 0.429845 1.86974549 :BAN00039: 39 0.370153 0.524564 0.19752220 :BAN00040: 40 0.370716 0.554744 0.10625725 :BAN00041: 41 0.440450 0.662185 0.00000000 :BAN00042: 42 0.440487 0.680002 0.00000000 :BAN00043: 43 0.601784 0.820779 0.00000000 :BAN00044: 44 0.605992 0.839709 0.00000000 :BAN00045: 45 0.631778 0.911849 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88815 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2528 0.0254 2.1566 4.3517 0.0000 1.3165 1.2639 1.2116 2.4608 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2512 6.0951 -3.4383 0.0151 -0.5029 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2808 0.1790 0.4132 0.2130 6.2377 0.3251 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.431511 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124077 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6317 -0.2163 0.0768 -0.2024 9.9194 -1.2922 0.0002 -2.0305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3707 0.1370 1.0561 0.2173 0.0580 0.3048 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.157133 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877980 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1361 -4.7868 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1898 0.3354 0.2219 0.0985 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118370 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.298614078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3255750812 = 26.1807173425 sum_i Sigma_oo(i)*n(i)/2= 81.9623377552 *n/2= 81.9883416571 :EORB -0.685414104606 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396306233 Ry :2S 001: 2S -59.322686147 Ry :2PP001: 2P* -51.024710289 Ry :2P 001: 2P -50.107302973 Ry :3S 001: 3S -5.988595214 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.167 0.000 0.000 -82.167 :1S 002: 1S -804.518924539 Ry :2S 002: 2S -99.917742241 Ry :2PP002: 2P* -88.776050356 Ry :2P 002: 2P -86.433518240 Ry :3S 002: 3S -11.515652323 Ry :3PP002: 3P* -7.843184695 Ry :3P 002: 3P -7.528937042 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.364 0.000 0.000 44.364 :1S 003: 1S -91.802653856 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057214 0.000000 14883.183851 14889.241065 :RTO002: 2 27.389861 0.000000 31233.452616 31260.842477 :RTO003: 3 71.055729 0.000000 1081.933815 1152.989544 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357357 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228748 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779799 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5276403 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349667 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229372 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016058 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000850 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002738 :DIS : CHARGE DISTANCE ( 0.0016058 for atom 1 spin 1) 0.0006549 :BIG check (qbig,qrms,qtot) 0.535D-03 0.666D-03 0.655D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42103 DISTAN 0.0003479 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006540 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 0.9825 Expected 0.0642 Next 0.0578 All 0.9768 :INFO : Bounds 0.509D-01 0.200D+00 0.173D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.478 RED 0.983 PRED 0.064 NEXT 0.058 :INFO : DMIXM and Projections 0.509D-01 0.578D-01 :DIRP : |BROYD|= 0.464D-03 |PRATT|= 0.338D-03 ANGLE= 95.9 DEGREES :DIRB : |BROYD|= 0.190D-02 |PRATT|= 0.168D-02 ANGLE= 150.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5276035 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229443 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783167 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435416 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.448 0.000 0.000 15.448 partial forces :FOR003: 3.ATOM 88.229 0.000 0.000 -88.229 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.448 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.229 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.448000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.229000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE442:442. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.11561 *10**21 V / m**2 V20 TOT/SRF= 0.10012 0.02193 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.05781 0.00000 0.00000 -0.05781 0.00000 0.00000 0.00000 -0.05781 0.00000 0.00000 -0.05781 0.00000 0.00000 0.00000 0.11561 0.00000 0.00000 0.11561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24275E+00 :EFG002: EFG = -2.20661 *10**21 V / m**2 V20 TOT/SRF= -1.91098 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10331 0.00000 0.00000 1.10331 0.00000 0.00000 0.00000 1.10331 0.00000 0.00000 1.10331 0.00000 0.00000 0.00000 -2.20661 0.00000 0.00000 -2.20661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.11907 *10**21 V / m**2 V20 TOT/SRF= -0.96914 -0.02384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55953 0.00000 0.00000 0.55953 0.00000 0.00000 0.00000 0.55953 0.00000 0.00000 0.55953 0.00000 0.00000 0.00000 -1.11907 0.00000 0.00000 -1.11907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 96.916 0.000 0.000 96.916 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.635 0.000 0.000 -132.635 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127795E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127795E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223304E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223304E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880522E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880522E-02 :DEN : DENSITY INTEGRALS = -6085.467885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52169 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02763 0.52169 -0.54931 v5,v5c,v5x -1.21391 -0.45925 -0.75466 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00103 0.69806 -0.69703 v5,v5c,v5x 0.00103 0.69806 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991824 -5.0991477 -3.4994623 -3.4994623 -3.4933623 :EIG00006: -3.4933623 -3.4912558 -3.4899188 -2.6569453 -2.6569453 :EIG00011: -2.6567262 -2.6567262 -2.6544386 -2.6541453 -1.2936031 :EIG00016: -1.2934187 -1.2929285 -1.2926566 -1.2923977 -1.2923977 :EIG00021: -1.2920528 -1.2920528 -1.2914786 -1.2914222 -0.3412142 :EIG00026: -0.1913742 0.0511190 0.1606303 0.2200796 0.2200796 :EIG00031: 0.2368464 0.3193155 0.3271978 0.3271978 0.3354569 :EIG00036: 0.3940464 0.4075035 0.4075035 0.4361910 0.5386929 :EIG00041: 0.6562089 0.6799757 0.6799757 0.7234410 0.7357707 :EIG00046: 0.8018401 0.8206519 0.8206519 0.9998615 1.0036515 :EIG00051: 1.0965498 1.1740724 1.1740724 1.2265808 1.2309013 :EIG00056: 1.3162329 1.3192318 1.3192318 1.5213243 1.5213243 :EIG00061: 1.5233117 1.5233117 1.5713139 1.6142597 1.6515761 :EIG00066: 1.6515761 1.6728309 1.7213279 1.7273338 1.8539718 :EIG00071: 1.9641953 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181967 0.244343 2.00000000 :BAN00031: 31 0.222561 0.269315 2.00000000 :BAN00032: 32 0.236009 0.334717 2.00000000 :BAN00033: 33 0.265729 0.334717 2.00000000 :BAN00034: 34 0.273896 0.348852 2.00000000 :BAN00035: 35 0.288401 0.376852 2.00000000 :BAN00036: 36 0.299227 0.394051 1.93051748 :BAN00037: 37 0.339268 0.423118 1.89600333 :BAN00038: 38 0.339654 0.429837 1.86982137 :BAN00039: 39 0.370153 0.524565 0.19742349 :BAN00040: 40 0.370716 0.554746 0.10623433 :BAN00041: 41 0.440450 0.662184 0.00000000 :BAN00042: 42 0.440487 0.680002 0.00000000 :BAN00043: 43 0.601787 0.820783 0.00000000 :BAN00044: 44 0.605998 0.839708 0.00000000 :BAN00045: 45 0.631777 0.911846 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88814 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2528 0.0254 2.1566 4.3517 0.0000 1.3164 1.2641 1.2116 2.4607 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2512 6.0951 -3.4383 0.0151 -0.5029 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2808 0.1790 0.4132 0.2130 6.2378 0.3251 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.442403 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124081 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6317 -0.2163 0.0768 -0.2024 9.9194 -1.2922 0.0002 -2.0304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3707 0.1370 1.0561 0.2173 0.0580 0.3048 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.156611 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877951 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1361 -4.7868 6.0411 -2.6363 0.0086 -0.2622 0.0015 -0.4356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1898 0.3354 0.2219 0.0985 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118400 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.298874899 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3255750812 = 26.1807173425 sum_i Sigma_oo(i)*n(i)/2= 81.9623377552 *n/2= 81.9883416571 :EORB -0.685414104606 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396252888 Ry :2S 001: 2S -59.322650634 Ry :2PP001: 2P* -51.024671921 Ry :2P 001: 2P -50.107264867 Ry :3S 001: 3S -5.988596706 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.730 0.000 0.000 -81.730 :1S 002: 1S -804.518906299 Ry :2S 002: 2S -99.917734156 Ry :2PP002: 2P* -88.776040764 Ry :2P 002: 2P -86.433508837 Ry :3S 002: 3S -11.515655550 Ry :3PP002: 3P* -7.843187867 Ry :3P 002: 3P -7.528940330 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.372 0.000 0.000 44.372 :1S 003: 1S -91.802688357 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057362 0.000000 14883.182154 14889.239516 :RTO002: 2 27.389905 0.000000 31233.450905 31260.840810 :RTO003: 3 71.055659 0.000000 1081.933978 1152.989637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357879 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228791 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5276035 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229443 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783167 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017123 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000945 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003401 :DIS : CHARGE DISTANCE ( 0.0017123 for atom 1 spin 1) 0.0007156 :BIG check (qbig,qrms,qtot) 0.571D-03 0.714D-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 5.42099 DISTAN 0.0003567 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006991 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 1.0473 Expected 0.0578 Next 0.0577 All 1.0671 :INFO : Bounds 0.477D-01 0.200D+00 0.173D+01 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 4.440 RED 1.047 PRED 0.058 NEXT 0.058 :INFO : DMIXM and Projections 0.477D-01 0.577D-01 :DIRP : |BROYD|= 0.523D-04 |PRATT|= 0.322D-03 ANGLE= 92.2 DEGREES :DIRB : |BROYD|= 0.187D-03 |PRATT|= 0.167D-02 ANGLE= 66.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5276100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349396 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229405 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435427 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.186 0.000 0.000 15.186 partial forces :FOR003: 3.ATOM 88.263 0.000 0.000 -88.263 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.186 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.263 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.186000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.263000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE443:443. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42244E+00 :EFG001: EFG = 0.11679 *10**21 V / m**2 V20 TOT/SRF= 0.10115 0.02193 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.05840 0.00000 0.00000 -0.05840 0.00000 0.00000 0.00000 -0.05840 0.00000 0.00000 -0.05840 0.00000 0.00000 0.00000 0.11679 0.00000 0.00000 0.11679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24275E+00 :EFG002: EFG = -2.20688 *10**21 V / m**2 V20 TOT/SRF= -1.91122 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10344 0.00000 0.00000 1.10344 0.00000 0.00000 0.00000 1.10344 0.00000 0.00000 1.10344 0.00000 0.00000 0.00000 -2.20688 0.00000 0.00000 -2.20688 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43287E+00 :EFG003: EFG = -1.11906 *10**21 V / m**2 V20 TOT/SRF= -0.96913 -0.02383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55953 0.00000 0.00000 0.55953 0.00000 0.00000 0.00000 0.55953 0.00000 0.00000 0.55953 0.00000 0.00000 0.00000 -1.11906 0.00000 0.00000 -1.11906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 96.935 0.000 0.000 96.935 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.627 0.000 0.000 -132.627 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223264E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223264E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880523E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880523E-02 :DEN : DENSITY INTEGRALS = -6085.467762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52169 -0.45925 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02763 0.52169 -0.54931 v5,v5c,v5x -1.21391 -0.45925 -0.75466 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00103 0.69806 -0.69703 v5,v5c,v5x 0.00103 0.69806 -0.69703 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991799 -5.0991452 -3.4994608 -3.4994608 -3.4933608 :EIG00006: -3.4933608 -3.4912599 -3.4899229 -2.6569425 -2.6569425 :EIG00011: -2.6567234 -2.6567234 -2.6544358 -2.6541426 -1.2936040 :EIG00016: -1.2934196 -1.2929294 -1.2926576 -1.2923985 -1.2923985 :EIG00021: -1.2920537 -1.2920537 -1.2914795 -1.2914231 -0.3412141 :EIG00026: -0.1913745 0.0511191 0.1606322 0.2200791 0.2200791 :EIG00031: 0.2368490 0.3193141 0.3271973 0.3271973 0.3354554 :EIG00036: 0.3940488 0.4075032 0.4075032 0.4361935 0.5386923 :EIG00041: 0.6562087 0.6799748 0.6799748 0.7234403 0.7357714 :EIG00046: 0.8018399 0.8206523 0.8206523 0.9998613 1.0036518 :EIG00051: 1.0965500 1.1740729 1.1740729 1.2265805 1.2309007 :EIG00056: 1.3162328 1.3192317 1.3192317 1.5213247 1.5213247 :EIG00061: 1.5233118 1.5233118 1.5713138 1.6142601 1.6515759 :EIG00066: 1.6515759 1.6728306 1.7213284 1.7273339 1.8539717 :EIG00071: 1.9641957 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181968 0.244344 2.00000000 :BAN00031: 31 0.222561 0.269315 2.00000000 :BAN00032: 32 0.236009 0.334716 2.00000000 :BAN00033: 33 0.265729 0.334716 2.00000000 :BAN00034: 34 0.273896 0.348851 2.00000000 :BAN00035: 35 0.288402 0.376851 2.00000000 :BAN00036: 36 0.299227 0.394053 1.93051762 :BAN00037: 37 0.339268 0.423118 1.89599728 :BAN00038: 38 0.339655 0.429837 1.86981103 :BAN00039: 39 0.370152 0.524565 0.19743753 :BAN00040: 40 0.370715 0.554746 0.10623655 :BAN00041: 41 0.440450 0.662183 0.00000000 :BAN00042: 42 0.440487 0.680001 0.00000000 :BAN00043: 43 0.601787 0.820782 0.00000000 :BAN00044: 44 0.605997 0.839708 0.00000000 :BAN00045: 45 0.631777 0.911846 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88814 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2528 0.0254 2.1566 4.3517 0.0000 1.3164 1.2641 1.2116 2.4607 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2512 6.0951 -3.4383 0.0151 -0.5029 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2808 0.1790 0.4132 0.2130 6.2378 0.3251 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.440610 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124084 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3879 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6317 -0.2163 0.0768 -0.2024 9.9194 -1.2922 0.0002 -2.0305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3707 0.1370 1.0561 0.2173 0.0580 0.3048 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.156608 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877951 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1361 -4.7868 6.0411 -2.6363 0.0086 -0.2622 0.0015 -0.4356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1898 0.3354 0.2219 0.0985 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118394 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.298847538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3255750812 = 26.1807173425 sum_i Sigma_oo(i)*n(i)/2= 81.9623377552 *n/2= 81.9883416571 :EORB -0.685414104606 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396264826 Ry :2S 001: 2S -59.322658053 Ry :2PP001: 2P* -51.024679999 Ry :2P 001: 2P -50.107272886 Ry :3S 001: 3S -5.988597230 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.742 0.000 0.000 -81.742 :1S 002: 1S -804.518905953 Ry :2S 002: 2S -99.917733866 Ry :2PP002: 2P* -88.776040426 Ry :2P 002: 2P -86.433508505 Ry :3S 002: 3S -11.515656394 Ry :3PP002: 3P* -7.843188724 Ry :3P 002: 3P -7.528941207 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.371 0.000 0.000 44.371 :1S 003: 1S -91.802679953 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057344 0.000000 14883.182407 14889.239751 :RTO002: 2 27.389935 0.000000 31233.451059 31260.840994 :RTO003: 3 71.055539 0.000000 1081.933955 1152.989493 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230314 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357860 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228815 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5276100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349396 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229405 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000916 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003378 :DIS : CHARGE DISTANCE ( 0.0017031 for atom 1 spin 1) 0.0007108 :BIG check (qbig,qrms,qtot) 0.568D-03 0.710D-03 0.711D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42098 DISTAN 0.0003563 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006958 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 0.9971 Expected 0.0577 Next 0.0358 All 0.9955 :INFO : Bounds 0.479D-01 0.200D+00 0.279D+01 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 4.400 RED 0.997 PRED 0.058 NEXT 0.036 :INFO : DMIXM and Projections 0.479D-01 0.358D-01 :DIRP : |BROYD|= 0.299D-03 |PRATT|= 0.320D-03 ANGLE= 84.6 DEGREES :DIRB : |BROYD|= 0.894D-03 |PRATT|= 0.167D-02 ANGLE= 61.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5275274 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349540 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229924 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435426 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.193 0.000 0.000 15.193 partial forces :FOR003: 3.ATOM 88.256 0.000 0.000 -88.256 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.193 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.256 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.193000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.256000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE444:444. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.12184 *10**21 V / m**2 V20 TOT/SRF= 0.10552 0.02190 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06092 0.00000 0.00000 -0.06092 0.00000 0.00000 0.00000 -0.06092 0.00000 0.00000 -0.06092 0.00000 0.00000 0.00000 0.12184 0.00000 0.00000 0.12184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24277E+00 :EFG002: EFG = -2.20424 *10**21 V / m**2 V20 TOT/SRF= -1.90893 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10212 0.00000 0.00000 1.10212 0.00000 0.00000 0.00000 1.10212 0.00000 0.00000 1.10212 0.00000 0.00000 0.00000 -2.20424 0.00000 0.00000 -2.20424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.11913 *10**21 V / m**2 V20 TOT/SRF= -0.96919 -0.02381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55956 0.00000 0.00000 0.55956 0.00000 0.00000 0.00000 0.55956 0.00000 0.00000 0.55956 0.00000 0.00000 0.00000 -1.11913 0.00000 0.00000 -1.11913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.171 0.000 0.000 97.171 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.600 0.000 0.000 -132.600 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127054E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127054E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224272E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224272E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880481E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880481E-02 :DEN : DENSITY INTEGRALS = -6085.468801 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52167 -0.45924 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02764 0.52167 -0.54931 v5,v5c,v5x -1.21390 -0.45924 -0.75465 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00103 0.69806 -0.69702 v5,v5c,v5x 0.00103 0.69806 -0.69702 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992017 -5.0991670 -3.4994546 -3.4994546 -3.4933546 :EIG00006: -3.4933546 -3.4912601 -3.4899231 -2.6569638 -2.6569638 :EIG00011: -2.6567447 -2.6567447 -2.6544587 -2.6541654 -1.2935776 :EIG00016: -1.2933932 -1.2929031 -1.2926312 -1.2923746 -1.2923746 :EIG00021: -1.2920298 -1.2920298 -1.2914564 -1.2914001 -0.3412074 :EIG00026: -0.1913626 0.0511158 0.1606329 0.2200832 0.2200832 :EIG00031: 0.2368515 0.3193137 0.3272027 0.3272027 0.3354570 :EIG00036: 0.3940547 0.4075056 0.4075056 0.4361982 0.5386918 :EIG00041: 0.6562123 0.6799836 0.6799836 0.7234399 0.7357771 :EIG00046: 0.8018441 0.8206472 0.8206472 0.9998597 1.0036440 :EIG00051: 1.0965466 1.1740710 1.1740710 1.2265809 1.2309009 :EIG00056: 1.3162369 1.3192362 1.3192362 1.5213205 1.5213205 :EIG00061: 1.5233087 1.5233087 1.5713140 1.6142581 1.6515734 :EIG00066: 1.6515734 1.6728304 1.7213280 1.7273327 1.8539652 :EIG00071: 1.9641948 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181968 0.244347 2.00000000 :BAN00031: 31 0.222565 0.269315 2.00000000 :BAN00032: 32 0.236007 0.334721 2.00000000 :BAN00033: 33 0.265729 0.334721 2.00000000 :BAN00034: 34 0.273899 0.348854 2.00000000 :BAN00035: 35 0.288402 0.376852 2.00000000 :BAN00036: 36 0.299228 0.394059 1.93051782 :BAN00037: 37 0.339270 0.423122 1.89599030 :BAN00038: 38 0.339657 0.429841 1.86979873 :BAN00039: 39 0.370154 0.524568 0.19745023 :BAN00040: 40 0.370717 0.554747 0.10624292 :BAN00041: 41 0.440451 0.662187 0.00000000 :BAN00042: 42 0.440488 0.680010 0.00000000 :BAN00043: 43 0.601786 0.820783 0.00000000 :BAN00044: 44 0.605996 0.839708 0.00000000 :BAN00045: 45 0.631775 0.911849 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88814 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236419 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2528 0.0254 2.1566 4.3517 0.0000 1.3164 1.2640 1.2116 2.4608 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2512 6.0951 -3.4383 0.0151 -0.5029 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2808 0.1790 0.4132 0.2130 6.2378 0.3251 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.438797 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124035 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1329 9.9774 0.0093 0.3879 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6317 -0.2163 0.0768 -0.2024 9.9194 -1.2922 0.0002 -2.0305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3707 0.1370 1.0561 0.2173 0.0580 0.3048 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.157023 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877975 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1361 -4.7868 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1898 0.3354 0.2219 0.0985 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.298555259 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3255750812 = 26.1807173425 sum_i Sigma_oo(i)*n(i)/2= 81.9623377552 *n/2= 81.9883416571 :EORB -0.685414104606 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396242921 Ry :2S 001: 2S -59.322642754 Ry :2PP001: 2P* -51.024663739 Ry :2P 001: 2P -50.107256712 Ry :3S 001: 3S -5.988592901 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.894 0.000 0.000 -81.894 :1S 002: 1S -804.518907213 Ry :2S 002: 2S -99.917727029 Ry :2PP002: 2P* -88.776035147 Ry :2P 002: 2P -86.433503031 Ry :3S 002: 3S -11.515631445 Ry :3PP002: 3P* -7.843163785 Ry :3P 002: 3P -7.528916043 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.368 0.000 0.000 44.368 :1S 003: 1S -91.802705865 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057407 0.000000 14883.182044 14889.239451 :RTO002: 2 27.389395 0.000000 31233.451167 31260.840562 :RTO003: 3 71.056449 0.000000 1081.933984 1152.990433 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230746 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357887 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228332 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5275274 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349540 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229924 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001504 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002964 :DIS : CHARGE DISTANCE ( 0.0017083 for atom 1 spin 1) 0.0007184 :BIG check (qbig,qrms,qtot) 0.569D-03 0.710D-03 0.718D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42113 DISTAN 0.0003556 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006877 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 0.9932 Expected 0.0358 Next 0.0311 All 0.9887 :INFO : Bounds 0.485D-01 0.200D+00 0.321D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 4.357 RED 0.993 PRED 0.036 NEXT 0.031 :INFO : DMIXM and Projections 0.485D-01 0.311D-01 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.320D-03 ANGLE= 94.5 DEGREES :DIRB : |BROYD|= 0.227D-03 |PRATT|= 0.167D-02 ANGLE= 94.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274884 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349600 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230104 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782853 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435428 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.277 0.000 0.000 15.277 partial forces :FOR003: 3.ATOM 88.232 0.000 0.000 -88.232 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.277 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.232 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.277000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.232000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE445:445. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.12403 *10**21 V / m**2 V20 TOT/SRF= 0.10741 0.02189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06202 0.00000 0.00000 -0.06202 0.00000 0.00000 0.00000 -0.06202 0.00000 0.00000 -0.06202 0.00000 0.00000 0.00000 0.12403 0.00000 0.00000 0.12403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24277E+00 :EFG002: EFG = -2.20322 *10**21 V / m**2 V20 TOT/SRF= -1.90805 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10161 0.00000 0.00000 1.10161 0.00000 0.00000 0.00000 1.10161 0.00000 0.00000 1.10161 0.00000 0.00000 0.00000 -2.20322 0.00000 0.00000 -2.20322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.11920 *10**21 V / m**2 V20 TOT/SRF= -0.96926 -0.02380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55960 0.00000 0.00000 0.55960 0.00000 0.00000 0.00000 0.55960 0.00000 0.00000 0.55960 0.00000 0.00000 0.00000 -1.11920 0.00000 0.00000 -1.11920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.179 0.000 0.000 97.179 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.590 0.000 0.000 -132.590 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126676E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126676E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224492E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880510E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880510E-02 :DEN : DENSITY INTEGRALS = -6085.469137 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52166 -0.45924 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02764 0.52166 -0.54931 v5,v5c,v5x -1.21389 -0.45924 -0.75465 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00103 0.69805 -0.69702 v5,v5c,v5x 0.00103 0.69805 -0.69702 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992048 -5.0991700 -3.4994526 -3.4994526 -3.4933526 :EIG00006: -3.4933526 -3.4912630 -3.4899260 -2.6569665 -2.6569665 :EIG00011: -2.6567475 -2.6567475 -2.6544617 -2.6541685 -1.2935695 :EIG00016: -1.2933851 -1.2928949 -1.2926231 -1.2923672 -1.2923672 :EIG00021: -1.2920224 -1.2920224 -1.2914493 -1.2913929 -0.3412060 :EIG00026: -0.1913596 0.0511148 0.1606326 0.2200830 0.2200830 :EIG00031: 0.2368526 0.3193121 0.3272030 0.3272030 0.3354556 :EIG00036: 0.3940566 0.4075054 0.4075054 0.4362003 0.5386921 :EIG00041: 0.6562131 0.6799856 0.6799856 0.7234392 0.7357784 :EIG00046: 0.8018444 0.8206460 0.8206460 0.9998589 1.0036418 :EIG00051: 1.0965451 1.1740698 1.1740698 1.2265810 1.2309014 :EIG00056: 1.3162375 1.3192374 1.3192374 1.5213188 1.5213188 :EIG00061: 1.5233080 1.5233080 1.5713141 1.6142565 1.6515724 :EIG00066: 1.6515724 1.6728297 1.7213277 1.7273313 1.8539633 :EIG00071: 1.9641942 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181967 0.244347 2.00000000 :BAN00031: 31 0.222566 0.269315 2.00000000 :BAN00032: 32 0.236005 0.334721 2.00000000 :BAN00033: 33 0.265728 0.334721 2.00000000 :BAN00034: 34 0.273899 0.348853 2.00000000 :BAN00035: 35 0.288402 0.376852 2.00000000 :BAN00036: 36 0.299228 0.394061 1.93051809 :BAN00037: 37 0.339270 0.423122 1.89598647 :BAN00038: 38 0.339657 0.429841 1.86979164 :BAN00039: 39 0.370154 0.524568 0.19745896 :BAN00040: 40 0.370716 0.554747 0.10624485 :BAN00041: 41 0.440450 0.662187 0.00000000 :BAN00042: 42 0.440487 0.680012 0.00000000 :BAN00043: 43 0.601785 0.820784 0.00000000 :BAN00044: 44 0.605995 0.839708 0.00000000 :BAN00045: 45 0.631775 0.911850 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88814 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236426 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2528 0.0254 2.1566 4.3517 0.0000 1.3164 1.2640 1.2116 2.4608 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2512 6.0951 -3.4383 0.0151 -0.5029 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2808 0.1790 0.4132 0.2130 6.2378 0.3251 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.437334 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124019 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1329 9.9774 0.0093 0.3879 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6317 -0.2163 0.0768 -0.2024 9.9194 -1.2922 0.0002 -2.0305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3707 0.1370 1.0561 0.2173 0.0580 0.3048 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.157096 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877980 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1361 -4.7868 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1898 0.3354 0.2219 0.0985 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118424 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.298435576 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3255750812 = 26.1807173425 sum_i Sigma_oo(i)*n(i)/2= 81.9623377552 *n/2= 81.9883416571 :EORB -0.685414104606 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396241061 Ry :2S 001: 2S -59.322640799 Ry :2PP001: 2P* -51.024661760 Ry :2P 001: 2P -50.107254735 Ry :3S 001: 3S -5.988592363 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.903 0.000 0.000 -81.903 :1S 002: 1S -804.518905906 Ry :2S 002: 2S -99.917724060 Ry :2PP002: 2P* -88.776032537 Ry :2P 002: 2P -86.433500376 Ry :3S 002: 3S -11.515623708 Ry :3PP002: 3P* -7.843156045 Ry :3P 002: 3P -7.528908242 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.368 0.000 0.000 44.368 :1S 003: 1S -91.802705790 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057433 0.000000 14883.181902 14889.239335 :RTO002: 2 27.389219 0.000000 31233.451063 31260.840282 :RTO003: 3 71.056565 0.000000 1081.933990 1152.990554 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230815 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779802 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274884 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349600 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230104 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782853 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001781 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002882 :DIS : CHARGE DISTANCE ( 0.0017132 for atom 1 spin 1) 0.0007265 :BIG check (qbig,qrms,qtot) 0.571D-03 0.713D-03 0.726D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42117 DISTAN 0.0003565 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006877 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 1.0013 Expected 0.0311 Next 0.0144 All 1.0001 :INFO : Bounds 0.485D-01 0.200D+00 0.697D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 4.315 RED 1.001 PRED 0.031 NEXT 0.014 :INFO : DMIXM and Projections 0.485D-01 0.144D-01 :DIRP : |BROYD|= 0.240D-03 |PRATT|= 0.318D-03 ANGLE= 87.8 DEGREES :DIRB : |BROYD|= 0.512D-03 |PRATT|= 0.167D-02 ANGLE= 109.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5274202 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349719 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230218 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435430 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.276 0.000 0.000 15.276 partial forces :FOR003: 3.ATOM 88.222 0.000 0.000 -88.222 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.276 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.222 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.276000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.222000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE446:446. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.12461 *10**21 V / m**2 V20 TOT/SRF= 0.10792 0.02189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06231 0.00000 0.00000 -0.06231 0.00000 0.00000 0.00000 -0.06231 0.00000 0.00000 -0.06231 0.00000 0.00000 0.00000 0.12461 0.00000 0.00000 0.12461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24277E+00 :EFG002: EFG = -2.20080 *10**21 V / m**2 V20 TOT/SRF= -1.90595 -0.01057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10040 0.00000 0.00000 1.10040 0.00000 0.00000 0.00000 1.10040 0.00000 0.00000 1.10040 0.00000 0.00000 0.00000 -2.20080 0.00000 0.00000 -2.20080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.11943 *10**21 V / m**2 V20 TOT/SRF= -0.96946 -0.02381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55972 0.00000 0.00000 0.55972 0.00000 0.00000 0.00000 0.55972 0.00000 0.00000 0.55972 0.00000 0.00000 0.00000 -1.11943 0.00000 0.00000 -1.11943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.171 0.000 0.000 97.171 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.625 0.000 0.000 -132.625 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125394E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3125394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224686E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224686E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880588E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880588E-02 :DEN : DENSITY INTEGRALS = -6085.469145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52166 -0.45922 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52166 -0.54931 v5,v5c,v5x -1.21387 -0.45922 -0.75465 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00103 0.69805 -0.69702 v5,v5c,v5x 0.00103 0.69805 -0.69702 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991957 -5.0991610 -3.4994559 -3.4994559 -3.4933559 :EIG00006: -3.4933559 -3.4912619 -3.4899249 -2.6569570 -2.6569570 :EIG00011: -2.6567379 -2.6567379 -2.6544517 -2.6541584 -1.2935722 :EIG00016: -1.2933878 -1.2928974 -1.2926256 -1.2923707 -1.2923707 :EIG00021: -1.2920259 -1.2920259 -1.2914530 -1.2913966 -0.3412077 :EIG00026: -0.1913605 0.0511125 0.1606287 0.2200812 0.2200812 :EIG00031: 0.2368485 0.3193106 0.3272013 0.3272013 0.3354541 :EIG00036: 0.3940521 0.4075038 0.4075038 0.4361961 0.5386910 :EIG00041: 0.6562120 0.6799848 0.6799848 0.7234377 0.7357764 :EIG00046: 0.8018424 0.8206430 0.8206430 0.9998571 1.0036398 :EIG00051: 1.0965418 1.1740676 1.1740676 1.2265786 1.2309007 :EIG00056: 1.3162356 1.3192360 1.3192360 1.5213165 1.5213165 :EIG00061: 1.5233051 1.5233051 1.5713123 1.6142546 1.6515707 :EIG00066: 1.6515707 1.6728275 1.7213253 1.7273296 1.8539616 :EIG00071: 1.9641910 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181964 0.244344 2.00000000 :BAN00031: 31 0.222564 0.269312 2.00000000 :BAN00032: 32 0.236003 0.334720 2.00000000 :BAN00033: 33 0.265726 0.334720 2.00000000 :BAN00034: 34 0.273896 0.348851 2.00000000 :BAN00035: 35 0.288399 0.376850 2.00000000 :BAN00036: 36 0.299226 0.394056 1.93052042 :BAN00037: 37 0.339267 0.423120 1.89599598 :BAN00038: 38 0.339654 0.429839 1.86980564 :BAN00039: 39 0.370152 0.524567 0.19745185 :BAN00040: 40 0.370715 0.554746 0.10624455 :BAN00041: 41 0.440448 0.662186 0.00000000 :BAN00042: 42 0.440485 0.680011 0.00000000 :BAN00043: 43 0.601784 0.820782 0.00000000 :BAN00044: 44 0.605994 0.839706 0.00000000 :BAN00045: 45 0.631771 0.911848 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88814 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2528 0.0254 2.1566 4.3517 0.0000 1.3164 1.2640 1.2116 2.4608 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2512 6.0951 -3.4383 0.0151 -0.5029 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2808 0.1790 0.4132 0.2130 6.2378 0.3251 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.438760 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124013 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1329 9.9774 0.0093 0.3879 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6317 -0.2163 0.0768 -0.2024 9.9194 -1.2922 0.0002 -2.0305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3707 0.1370 1.0561 0.2173 0.0580 0.3048 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.157084 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877979 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1361 -4.7868 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1898 0.3354 0.2219 0.0985 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118451 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.298430273 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3255750812 = 26.1807173425 sum_i Sigma_oo(i)*n(i)/2= 81.9623377552 *n/2= 81.9883416571 :EORB -0.685414104606 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396225385 Ry :2S 001: 2S -59.322633233 Ry :2PP001: 2P* -51.024653039 Ry :2P 001: 2P -50.107246116 Ry :3S 001: 3S -5.988594151 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.908 0.000 0.000 -81.908 :1S 002: 1S -804.518917988 Ry :2S 002: 2S -99.917735097 Ry :2PP002: 2P* -88.776043918 Ry :2P 002: 2P -86.433511713 Ry :3S 002: 3S -11.515627514 Ry :3PP002: 3P* -7.843159715 Ry :3P 002: 3P -7.528911770 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.380 0.000 0.000 44.380 :1S 003: 1S -91.802681176 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057464 0.000000 14883.181201 14889.238665 :RTO002: 2 27.389140 0.000000 31233.450344 31260.839483 :RTO003: 3 71.056154 0.000000 1081.934001 1152.990155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230788 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2358047 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228110 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779794 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5274202 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349719 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230218 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002017 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002969 :DIS : CHARGE DISTANCE ( 0.0017060 for atom 1 spin 1) 0.0007348 :BIG check (qbig,qrms,qtot) 0.569D-03 0.712D-03 0.735D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42121 DISTAN 0.0003571 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006926 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 1.0044 Expected 0.0144 Next 0.0110 All 1.0070 :INFO : Bounds 0.481D-01 0.200D+00 0.906D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.274 RED 1.004 PRED 0.014 NEXT 0.011 :INFO : DMIXM and Projections 0.481D-01 0.110D-01 :DIRP : |BROYD|= 0.856D-04 |PRATT|= 0.313D-03 ANGLE= 79.8 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.167D-02 ANGLE= 84.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273999 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349773 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230209 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783019 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435431 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.263 0.000 0.000 15.263 partial forces :FOR003: 3.ATOM 88.245 0.000 0.000 -88.245 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.263 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.245 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.263000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.245000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE447:447. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.12442 *10**21 V / m**2 V20 TOT/SRF= 0.10775 0.02189 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06221 0.00000 0.00000 -0.06221 0.00000 0.00000 0.00000 -0.06221 0.00000 0.00000 -0.06221 0.00000 0.00000 0.00000 0.12442 0.00000 0.00000 0.12442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24277E+00 :EFG002: EFG = -2.19980 *10**21 V / m**2 V20 TOT/SRF= -1.90508 -0.01057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09990 0.00000 0.00000 1.09990 0.00000 0.00000 0.00000 1.09990 0.00000 0.00000 1.09990 0.00000 0.00000 0.00000 -2.19980 0.00000 0.00000 -2.19980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.11953 *10**21 V / m**2 V20 TOT/SRF= -0.96954 -0.02381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55976 0.00000 0.00000 0.55976 0.00000 0.00000 0.00000 0.55976 0.00000 0.00000 0.55976 0.00000 0.00000 0.00000 -1.11953 0.00000 0.00000 -1.11953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.204 0.000 0.000 97.204 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.648 0.000 0.000 -132.648 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124832E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224777E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3224777E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880607E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880607E-02 :DEN : DENSITY INTEGRALS = -6085.469009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52166 -0.45922 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52166 -0.54931 v5,v5c,v5x -1.21387 -0.45922 -0.75465 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00103 0.69805 -0.69702 v5,v5c,v5x 0.00103 0.69805 -0.69702 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991923 -5.0991575 -3.4994581 -3.4994581 -3.4933580 :EIG00006: -3.4933580 -3.4912603 -3.4899233 -2.6569534 -2.6569534 :EIG00011: -2.6567344 -2.6567344 -2.6544478 -2.6541546 -1.2935759 :EIG00016: -1.2933915 -1.2929011 -1.2926293 -1.2923747 -1.2923747 :EIG00021: -1.2920299 -1.2920299 -1.2914571 -1.2914007 -0.3412086 :EIG00026: -0.1913617 0.0511115 0.1606275 0.2200809 0.2200809 :EIG00031: 0.2368464 0.3193105 0.3272007 0.3272007 0.3354542 :EIG00036: 0.3940497 0.4075033 0.4075033 0.4361935 0.5386898 :EIG00041: 0.6562113 0.6799839 0.6799839 0.7234370 0.7357753 :EIG00046: 0.8018416 0.8206415 0.8206415 0.9998564 1.0036392 :EIG00051: 1.0965405 1.1740671 1.1740671 1.2265770 1.2308997 :EIG00056: 1.3162346 1.3192349 1.3192349 1.5213158 1.5213158 :EIG00061: 1.5233035 1.5233035 1.5713112 1.6142544 1.6515700 :EIG00066: 1.6515700 1.6728267 1.7213241 1.7273295 1.8539610 :EIG00071: 1.9641896 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181963 0.244343 2.00000000 :BAN00031: 31 0.222563 0.269311 2.00000000 :BAN00032: 32 0.236003 0.334719 2.00000000 :BAN00033: 33 0.265725 0.334719 2.00000000 :BAN00034: 34 0.273896 0.348851 2.00000000 :BAN00035: 35 0.288398 0.376850 2.00000000 :BAN00036: 36 0.299225 0.394054 1.93051720 :BAN00037: 37 0.339266 0.423119 1.89599475 :BAN00038: 38 0.339653 0.429839 1.86980591 :BAN00039: 39 0.370152 0.524566 0.19744054 :BAN00040: 40 0.370715 0.554744 0.10624159 :BAN00041: 41 0.440448 0.662186 0.00000000 :BAN00042: 42 0.440485 0.680010 0.00000000 :BAN00043: 43 0.601783 0.820781 0.00000000 :BAN00044: 44 0.605993 0.839705 0.00000000 :BAN00045: 45 0.631770 0.911847 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88814 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2528 0.0254 2.1566 4.3517 0.0000 1.3164 1.2641 1.2116 2.4607 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2512 6.0951 -3.4383 0.0151 -0.5029 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2808 0.1790 0.4132 0.2130 6.2378 0.3251 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.439941 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124015 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1329 9.9774 0.0093 0.3879 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6317 -0.2163 0.0768 -0.2024 9.9194 -1.2922 0.0002 -2.0305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3707 0.1370 1.0561 0.2173 0.0580 0.3048 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.157080 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877979 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1361 -4.7868 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1898 0.3354 0.2219 0.0985 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118462 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.298487454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3255750812 = 26.1807173425 sum_i Sigma_oo(i)*n(i)/2= 81.9623377552 *n/2= 81.9883416571 :EORB -0.685414104606 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396216958 Ry :2S 001: 2S -59.322629764 Ry :2PP001: 2P* -51.024648898 Ry :2P 001: 2P -50.107242035 Ry :3S 001: 3S -5.988595092 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 81.934 0.000 0.000 -81.934 :1S 002: 1S -804.518925081 Ry :2S 002: 2S -99.917741798 Ry :2PP002: 2P* -88.776050734 Ry :2P 002: 2P -86.433518514 Ry :3S 002: 3S -11.515631808 Ry :3PP002: 3P* -7.843163945 Ry :3P 002: 3P -7.528915942 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.387 0.000 0.000 44.387 :1S 003: 1S -91.802672725 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057465 0.000000 14883.180907 14889.238372 :RTO002: 2 27.389156 0.000000 31233.450040 31260.839196 :RTO003: 3 71.056001 0.000000 1081.934009 1152.990010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230786 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2358030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228130 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779791 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273999 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349773 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230209 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783019 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002038 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003028 :DIS : CHARGE DISTANCE ( 0.0016951 for atom 1 spin 1) 0.0007339 :BIG check (qbig,qrms,qtot) 0.565D-03 0.708D-03 0.734D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42123 DISTAN 0.0003563 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006929 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 0.9991 Expected 0.0110 Next 0.0078 All 1.0003 :INFO : Bounds 0.481D-01 0.200D+00 0.128D+02 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.235 RED 0.999 PRED 0.011 NEXT 0.008 :INFO : DMIXM and Projections 0.481D-01 0.782D-02 :DIRP : |BROYD|= 0.785D-04 |PRATT|= 0.310D-03 ANGLE= 61.8 DEGREES :DIRB : |BROYD|= 0.432D-03 |PRATT|= 0.167D-02 ANGLE= 26.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273906 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349888 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230165 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782994 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435430 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.270 0.000 0.000 15.270 partial forces :FOR003: 3.ATOM 88.261 0.000 0.000 -88.261 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.270 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.261 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.270000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.261000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE448:448. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42243E+00 :EFG001: EFG = 0.12676 *10**21 V / m**2 V20 TOT/SRF= 0.10978 0.02190 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.06338 0.00000 0.00000 -0.06338 0.00000 0.00000 0.00000 -0.06338 0.00000 0.00000 -0.06338 0.00000 0.00000 0.00000 0.12676 0.00000 0.00000 0.12676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24277E+00 :EFG002: EFG = -2.19894 *10**21 V / m**2 V20 TOT/SRF= -1.90434 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09947 0.00000 0.00000 1.09947 0.00000 0.00000 0.00000 1.09947 0.00000 0.00000 1.09947 0.00000 0.00000 0.00000 -2.19894 0.00000 0.00000 -2.19894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.11959 *10**21 V / m**2 V20 TOT/SRF= -0.96959 -0.02381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55980 0.00000 0.00000 0.55980 0.00000 0.00000 0.00000 0.55980 0.00000 0.00000 0.55980 0.00000 0.00000 0.00000 -1.11959 0.00000 0.00000 -1.11959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 97.337 0.000 0.000 97.337 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.645 0.000 0.000 -132.645 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124515E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124515E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225022E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225022E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880596E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880596E-02 :DEN : DENSITY INTEGRALS = -6085.468757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52165 -0.45921 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02765 0.52165 -0.54931 v5,v5c,v5x -1.21386 -0.45921 -0.75465 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00103 0.69805 -0.69702 v5,v5c,v5x 0.00103 0.69805 -0.69702 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991957 -5.0991610 -3.4994574 -3.4994574 -3.4933574 :EIG00006: -3.4933574 -3.4912647 -3.4899277 -2.6569567 -2.6569567 :EIG00011: -2.6567377 -2.6567377 -2.6544513 -2.6541580 -1.2935764 :EIG00016: -1.2933920 -1.2929016 -1.2926298 -1.2923757 -1.2923757 :EIG00021: -1.2920309 -1.2920309 -1.2914582 -1.2914019 -0.3412081 :EIG00026: -0.1913615 0.0511103 0.1606299 0.2200808 0.2200808 :EIG00031: 0.2368485 0.3193085 0.3272004 0.3272004 0.3354528 :EIG00036: 0.3940521 0.4075030 0.4075030 0.4361950 0.5386869 :EIG00041: 0.6562108 0.6799826 0.6799826 0.7234355 0.7357761 :EIG00046: 0.8018415 0.8206400 0.8206400 0.9998552 1.0036378 :EIG00051: 1.0965396 1.1740674 1.1740674 1.2265750 1.2308976 :EIG00056: 1.3162343 1.3192342 1.3192342 1.5213151 1.5213151 :EIG00061: 1.5233014 1.5233014 1.5713099 1.6142550 1.6515686 :EIG00066: 1.6515686 1.6728256 1.7213236 1.7273297 1.8539593 :EIG00071: 1.9641890 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181965 0.244343 2.00000000 :BAN00031: 31 0.222563 0.269311 2.00000000 :BAN00032: 32 0.236003 0.334719 2.00000000 :BAN00033: 33 0.265726 0.334719 2.00000000 :BAN00034: 34 0.273896 0.348850 2.00000000 :BAN00035: 35 0.288398 0.376849 2.00000000 :BAN00036: 36 0.299223 0.394056 1.93051684 :BAN00037: 37 0.339267 0.423120 1.89598745 :BAN00038: 38 0.339654 0.429839 1.86979387 :BAN00039: 39 0.370151 0.524564 0.19745694 :BAN00040: 40 0.370713 0.554743 0.10624491 :BAN00041: 41 0.440446 0.662185 0.00000000 :BAN00042: 42 0.440483 0.680009 0.00000000 :BAN00043: 43 0.601781 0.820780 0.00000000 :BAN00044: 44 0.605991 0.839705 0.00000000 :BAN00045: 45 0.631769 0.911847 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88814 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.236427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2528 0.0254 2.1566 4.3517 0.0000 1.3164 1.2640 1.2116 2.4608 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1630 -0.2512 6.0951 -3.4383 0.0151 -0.5029 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2808 0.1790 0.4132 0.2130 6.2378 0.3251 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.438270 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124015 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1329 9.9774 0.0093 0.3879 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6317 -0.2163 0.0768 -0.2024 9.9194 -1.2922 0.0002 -2.0305 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3707 0.1370 1.0561 0.2173 0.0580 0.3048 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.157150 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.877984 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3765 0.1072 0.0146 2.1460 4.2305 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1361 -4.7868 6.0411 -2.6363 0.0086 -0.2621 0.0015 -0.4356 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1898 0.3354 0.2219 0.0985 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118461 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.298566275 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3255750812 = 26.1807173425 sum_i Sigma_oo(i)*n(i)/2= 81.9623377552 *n/2= 81.9883416571 :EORB -0.685414104606 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396222505 Ry :2S 001: 2S -59.322635461 Ry :2PP001: 2P* -51.024654664 Ry :2P 001: 2P -50.107247793 Ry :3S 001: 3S -5.988596467 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 82.024 0.000 0.000 -82.024 :1S 002: 1S -804.518927331 Ry :2S 002: 2S -99.917742955 Ry :2PP002: 2P* -88.776052029 Ry :2P 002: 2P -86.433519792 Ry :3S 002: 3S -11.515632671 Ry :3PP002: 3P* -7.843164818 Ry :3P 002: 3P -7.528916818 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.389 0.000 0.000 44.389 :1S 003: 1S -91.802675192 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057436 0.000000 14883.181021 14889.238457 :RTO002: 2 27.389164 0.000000 31233.450012 31260.839176 :RTO003: 3 71.056139 0.000000 1081.934009 1152.990148 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5230823 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2357970 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228128 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779835 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273906 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349888 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230165 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782994 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016615 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002966 :DIS : CHARGE DISTANCE ( 0.0016615 for atom 1 spin 1) 0.0007194 :BIG check (qbig,qrms,qtot) 0.554D-03 0.694D-03 0.719D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42124 DISTAN 0.0003531 :CHARG: CLM CHARGE TOTAL 3.35142 DISTAN 0.0006829 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 0.9883 Expected 0.0078 Next 0.2839 All 0.9858 :INFO : Bounds 0.488D-01 0.200D+00 0.352D+00 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.725 RED 0.988 PRED 0.008 NEXT 0.284 :INFO : DMIXM and Projections 0.488D-01 0.284D+00 :DIRP : |BROYD|= 0.527D-02 |PRATT|= 0.347D-03 ANGLE= 64.6 DEGREES :DIRB : |BROYD|= 0.262D-01 |PRATT|= 0.168D-02 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5272142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355928 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228130 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779870 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435429 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.313 0.000 0.000 15.313 partial forces :FOR003: 3.ATOM 88.256 0.000 0.000 -88.256 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.313 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.256 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.313000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.256000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE449:449. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42280E+00 :EFG001: EFG = 0.28376 *10**21 V / m**2 V20 TOT/SRF= 0.24574 0.02201 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14188 0.00000 0.00000 -0.14188 0.00000 0.00000 0.00000 -0.14188 0.00000 0.00000 -0.14188 0.00000 0.00000 0.00000 0.28376 0.00000 0.00000 0.28376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.16689 *10**21 V / m**2 V20 TOT/SRF= -1.87658 -0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08345 0.00000 0.00000 1.08345 0.00000 0.00000 0.00000 1.08345 0.00000 0.00000 1.08345 0.00000 0.00000 0.00000 -2.16689 0.00000 0.00000 -2.16689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43265E+00 :EFG003: EFG = -1.12115 *10**21 V / m**2 V20 TOT/SRF= -0.97095 -0.02355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56058 0.00000 0.00000 0.56058 0.00000 0.00000 0.00000 0.56058 0.00000 0.00000 0.56058 0.00000 0.00000 0.00000 -1.12115 0.00000 0.00000 -1.12115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 106.472 0.000 0.000 106.472 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.473 0.000 0.000 -132.473 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117812E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117812E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3239359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3239359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879333E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879333E-02 :DEN : DENSITY INTEGRALS = -6085.457131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52121 -0.45865 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02803 0.52121 -0.54924 v5,v5c,v5x -1.21344 -0.45865 -0.75479 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00106 0.69810 -0.69704 v5,v5c,v5x 0.00106 0.69810 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993617 -5.0993271 -3.4993164 -3.4993164 -3.4932175 :EIG00006: -3.4932175 -3.4915540 -3.4902177 -2.6571045 -2.6571045 :EIG00011: -2.6568854 -2.6568854 -2.6546161 -2.6543228 -1.2935573 :EIG00016: -1.2933731 -1.2928865 -1.2926146 -1.2923858 -1.2923858 :EIG00021: -1.2920409 -1.2920409 -1.2914785 -1.2914222 -0.3411382 :EIG00026: -0.1913110 0.0510596 0.1608494 0.2201150 0.2201150 :EIG00031: 0.2370803 0.3191982 0.3272234 0.3272234 0.3353847 :EIG00036: 0.3943107 0.4075152 0.4075152 0.4363973 0.5385206 :EIG00041: 0.6562038 0.6799352 0.6799352 0.7233423 0.7358854 :EIG00046: 0.8018541 0.8205663 0.8205663 0.9997995 1.0035612 :EIG00051: 1.0965048 1.1741163 1.1741163 1.2264686 1.2307694 :EIG00056: 1.3162442 1.3192197 1.3192197 1.5212989 1.5212989 :EIG00061: 1.5231967 1.5231967 1.5712471 1.6143247 1.6514923 :EIG00066: 1.6514923 1.6727752 1.7213325 1.7273686 1.8538566 :EIG00071: 1.9641772 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182117 0.244393 2.00000000 :BAN00031: 31 0.222592 0.269353 2.00000000 :BAN00032: 32 0.236058 0.334737 2.00000000 :BAN00033: 33 0.265785 0.334737 2.00000000 :BAN00034: 34 0.273961 0.348816 2.00000000 :BAN00035: 35 0.288441 0.376824 2.00000000 :BAN00036: 36 0.299110 0.394315 1.93052717 :BAN00037: 37 0.339353 0.423172 1.89539683 :BAN00038: 38 0.339791 0.429912 1.86876265 :BAN00039: 39 0.370113 0.524516 0.19878109 :BAN00040: 40 0.370675 0.554682 0.10653226 :BAN00041: 41 0.440397 0.662173 0.00000000 :BAN00042: 42 0.440433 0.679962 0.00000000 :BAN00043: 43 0.601698 0.820693 0.00000000 :BAN00044: 44 0.605869 0.839686 0.00000000 :BAN00045: 45 0.631740 0.911856 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88825 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235763 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5081 6.2525 0.0254 2.1566 4.3515 0.0000 1.3171 1.2620 1.2110 2.4623 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2511 6.0950 -3.4383 0.0150 -0.5029 0.0044 -0.6610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2809 0.1790 0.4131 0.2131 6.2374 0.3252 0.0210 0.2633 :VZZ001: EFG INSIDE SPHERE 1 = 0.299162 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0023 1.1329 9.9773 0.0093 0.3879 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6318 -0.2162 0.0768 -0.2023 9.9194 -1.2922 0.0002 -2.0313 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3705 0.1371 1.0561 0.2173 0.0580 0.3049 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.161875 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878345 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1072 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1361 -4.7868 6.0411 -2.6364 0.0087 -0.2620 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2408 0.1898 0.3355 0.2220 0.0986 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.118347 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.299604257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3255750812 = 26.1807173425 sum_i Sigma_oo(i)*n(i)/2= 81.9623377552 *n/2= 81.9883416571 :EORB -0.685414104606 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396736569 Ry :2S 001: 2S -59.323045445 Ry :2PP001: 2P* -51.025084641 Ry :2P 001: 2P -50.107675867 Ry :3S 001: 3S -5.988622343 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 87.991 0.000 0.000 -87.991 :1S 002: 1S -804.519079152 Ry :2S 002: 2S -99.917804300 Ry :2PP002: 2P* -88.776125684 Ry :2P 002: 2P -86.433591899 Ry :3S 002: 3S -11.515635976 Ry :3PP002: 3P* -7.843168978 Ry :3P 002: 3P -7.528920699 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.463 0.000 0.000 44.463 :1S 003: 1S -91.802605061 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.055427 0.000000 14883.194994 14889.250421 :RTO002: 2 27.389253 0.000000 31233.458028 31260.847281 :RTO003: 3 71.062373 0.000000 1081.933146 1152.995519 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228149 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783452 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5272142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355928 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228130 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779870 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004545 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001482 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003657 :DIS : CHARGE DISTANCE ( 0.0004545 for atom 1 spin 1) 0.0003228 :BIG check (qbig,qrms,qtot) 0.152D-03 0.246D-03 0.323D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42206 DISTAN 0.0003051 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0001432 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 0.6286 Expected 0.2839 Next 0.9985 All 0.2581 :INFO : Bounds 0.976D-01 0.200D+00 0.100D+00 0.976D-01 :DIRM : MEMORY 8/8 RESCALE 4.082 RED 0.629 PRED 0.284 NEXT 0.998 :INFO : DMIXM and Projections 0.976D-01 0.998D+00 :DIRP : |BROYD|= 0.532D-03 |PRATT|= 0.518D-03 ANGLE= 5.8 DEGREES :DIRB : |BROYD|= 0.879D-03 |PRATT|= 0.862D-03 ANGLE= 12.9 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5272229 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355542 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228080 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780263 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435290 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.481 0.000 0.000 18.481 partial forces :FOR003: 3.ATOM 88.010 0.000 0.000 -88.010 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.481 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.010 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.481000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.010000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE450:450. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42284E+00 :EFG001: EFG = 0.28876 *10**21 V / m**2 V20 TOT/SRF= 0.25007 0.02216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14438 0.00000 0.00000 -0.14438 0.00000 0.00000 0.00000 -0.14438 0.00000 0.00000 -0.14438 0.00000 0.00000 0.00000 0.28876 0.00000 0.00000 0.28876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.16598 *10**21 V / m**2 V20 TOT/SRF= -1.87579 -0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08299 0.00000 0.00000 1.08299 0.00000 0.00000 0.00000 1.08299 0.00000 0.00000 1.08299 0.00000 0.00000 0.00000 -2.16598 0.00000 0.00000 -2.16598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43264E+00 :EFG003: EFG = -1.12147 *10**21 V / m**2 V20 TOT/SRF= -0.97122 -0.02365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56073 0.00000 0.00000 0.56073 0.00000 0.00000 0.00000 0.56073 0.00000 0.00000 0.56073 0.00000 0.00000 0.00000 -1.12147 0.00000 0.00000 -1.12147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 106.959 0.000 0.000 106.959 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.928 0.000 0.000 -132.928 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118208E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118208E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3238875E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3238875E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879850E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879850E-02 :DEN : DENSITY INTEGRALS = -6085.457954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52118 -0.45857 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02806 0.52118 -0.54924 v5,v5c,v5x -1.21337 -0.45857 -0.75480 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00106 0.69810 -0.69705 v5,v5c,v5x 0.00106 0.69810 -0.69705 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993594 -5.0993247 -3.4992890 -3.4992890 -3.4931902 :EIG00006: -3.4931902 -3.4915635 -3.4902273 -2.6571043 -2.6571043 :EIG00011: -2.6568852 -2.6568852 -2.6546104 -2.6543170 -1.2935687 :EIG00016: -1.2933844 -1.2928971 -1.2926252 -1.2923927 -1.2923927 :EIG00021: -1.2920479 -1.2920479 -1.2914839 -1.2914277 -0.3411323 :EIG00026: -0.1913145 0.0510686 0.1608875 0.2201230 0.2201230 :EIG00031: 0.2371187 0.3191926 0.3272288 0.3272288 0.3353786 :EIG00036: 0.3943463 0.4075223 0.4075223 0.4364306 0.5385153 :EIG00041: 0.6562102 0.6799253 0.6799253 0.7233293 0.7359027 :EIG00046: 0.8018364 0.8205689 0.8205689 0.9998006 1.0035698 :EIG00051: 1.0965015 1.1741254 1.1741254 1.2264538 1.2307698 :EIG00056: 1.3162380 1.3192161 1.3192161 1.5213050 1.5213050 :EIG00061: 1.5231928 1.5231928 1.5712478 1.6143476 1.6514920 :EIG00066: 1.6514920 1.6727620 1.7213436 1.7273797 1.8538597 :EIG00071: 1.9641693 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182144 0.244404 2.00000000 :BAN00031: 31 0.222594 0.269368 2.00000000 :BAN00032: 32 0.236078 0.334744 2.00000000 :BAN00033: 33 0.265804 0.334744 2.00000000 :BAN00034: 34 0.273974 0.348821 2.00000000 :BAN00035: 35 0.288457 0.376828 2.00000000 :BAN00036: 36 0.299108 0.394351 1.93053046 :BAN00037: 37 0.339374 0.423182 1.89532878 :BAN00038: 38 0.339817 0.429924 1.86864315 :BAN00039: 39 0.370121 0.524515 0.19893545 :BAN00040: 40 0.370683 0.554688 0.10656217 :BAN00041: 41 0.440401 0.662179 0.00000000 :BAN00042: 42 0.440437 0.679953 0.00000000 :BAN00043: 43 0.601696 0.820684 0.00000000 :BAN00044: 44 0.605863 0.839687 0.00000000 :BAN00045: 45 0.631742 0.911862 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88827 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.231172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5086 6.2472 0.0254 2.1571 4.3515 0.0000 1.3138 1.2550 1.2172 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1612 -0.2515 6.0938 -3.4389 0.0153 -0.4985 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2826 0.1788 0.4148 0.2129 6.2320 0.3255 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.330164 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125094 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1336 9.9774 0.0093 0.3884 0.7452 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6422 -0.2156 0.0736 -0.2032 9.9193 -1.2922 0.0002 -2.0390 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3605 0.1386 1.0600 0.2171 0.0581 0.3056 0.0091 0.3234 :VZZ002: EFG INSIDE SPHERE 2 = -2.218793 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879467 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3773 6.3771 0.1075 0.0146 2.1462 4.2309 0.0000 0.0264 0.0308 0.0130 0.0373 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1333 -4.7929 6.0414 -2.6363 0.0087 -0.2610 0.0015 -0.4334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2440 0.1891 0.3357 0.2224 0.0987 0.2570 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.118048 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.293428586 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2202383237 = 26.1687885275 sum_i Sigma_oo(i)*n(i)/2= 81.8873447145 *n/2= 81.8747058171 :EORB -0.684194161872 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396698131 Ry :2S 001: 2S -59.323024377 Ry :2PP001: 2P* -51.025061297 Ry :2P 001: 2P -50.107652725 Ry :3S 001: 3S -5.988608094 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 88.271 0.000 0.000 -88.271 :1S 002: 1S -804.519068464 Ry :2S 002: 2S -99.917803649 Ry :2PP002: 2P* -88.776123552 Ry :2P 002: 2P -86.433589952 Ry :3S 002: 3S -11.515644529 Ry :3PP002: 3P* -7.843177402 Ry :3P 002: 3P -7.528929185 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.560 0.000 0.000 44.560 :1S 003: 1S -91.802608102 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057041 0.000000 14883.194145 14889.251186 :RTO002: 2 27.401925 0.000000 31233.456966 31260.858891 :RTO003: 3 71.064445 0.000000 1081.933200 1152.997645 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5284656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2305424 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1238923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8794672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5272229 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355542 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228080 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780263 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034599 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010388 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013557 :DIS : CHARGE DISTANCE ( 0.0034599 for atom 1 spin 1) 0.0019515 :BIG check (qbig,qrms,qtot) 0.115D-02 0.158D-02 0.195D-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 5.42199 DISTAN 0.0003966 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0008137 :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 4.1228 Expected 0.9985 Next 0.2154 All 4.6033 :INFO : Bounds 0.488D-01 0.200D+00 0.464D+00 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.097 RED 4.123 PRED 0.998 NEXT 0.215 :INFO : DMIXM and Projections 0.488D-01 0.215D+00 :DIRP : |BROYD|= 0.353D-03 |PRATT|= 0.338D-03 ANGLE= 123.2 DEGREES :DIRB : |BROYD|= 0.719D-03 |PRATT|= 0.199D-02 ANGLE= 131.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5272193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355915 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228033 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779956 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.428222 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.688 0.000 0.000 18.688 partial forces :FOR003: 3.ATOM 88.368 0.000 0.000 -88.368 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.688 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.368 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.688000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.368000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE451:451. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42283E+00 :EFG001: EFG = 0.28887 *10**21 V / m**2 V20 TOT/SRF= 0.25017 0.02209 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14443 0.00000 0.00000 -0.14443 0.00000 0.00000 0.00000 -0.14443 0.00000 0.00000 -0.14443 0.00000 0.00000 0.00000 0.28887 0.00000 0.00000 0.28887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.16615 *10**21 V / m**2 V20 TOT/SRF= -1.87594 -0.01015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08308 0.00000 0.00000 1.08308 0.00000 0.00000 0.00000 1.08308 0.00000 0.00000 1.08308 0.00000 0.00000 0.00000 -2.16615 0.00000 0.00000 -2.16615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43264E+00 :EFG003: EFG = -1.12129 *10**21 V / m**2 V20 TOT/SRF= -0.97106 -0.02359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56064 0.00000 0.00000 0.56064 0.00000 0.00000 0.00000 0.56064 0.00000 0.00000 0.56064 0.00000 0.00000 0.00000 -1.12129 0.00000 0.00000 -1.12129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 106.993 0.000 0.000 106.993 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.707 0.000 0.000 -132.707 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118089E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118089E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3239419E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3239419E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879539E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879539E-02 :DEN : DENSITY INTEGRALS = -6085.457695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52118 -0.45859 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02806 0.52118 -0.54924 v5,v5c,v5x -1.21340 -0.45859 -0.75480 :VZERY:v0,v0c,v0x -0.70620 0.00000 -0.70620 v5,v5c,v5x -0.70620 0.00000 -0.70620 :VZERX:v0,v0c,v0x 0.00106 0.69810 -0.69704 v5,v5c,v5x 0.00106 0.69810 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0993663 -5.0993316 -3.4992903 -3.4992903 -3.4931914 :EIG00006: -3.4931914 -3.4915534 -3.4902171 -2.6571096 -2.6571096 :EIG00011: -2.6568905 -2.6568905 -2.6546190 -2.6543257 -1.2935636 :EIG00016: -1.2933794 -1.2928925 -1.2926206 -1.2923904 -1.2923904 :EIG00021: -1.2920456 -1.2920456 -1.2914826 -1.2914264 -0.3411327 :EIG00026: -0.1913111 0.0510638 0.1608784 0.2201265 0.2201265 :EIG00031: 0.2371120 0.3192004 0.3272327 0.3272327 0.3353888 :EIG00036: 0.3943425 0.4075233 0.4075233 0.4364270 0.5385132 :EIG00041: 0.6562070 0.6799319 0.6799319 0.7233357 0.7358996 :EIG00046: 0.8018469 0.8205659 0.8205659 0.9998001 1.0035642 :EIG00051: 1.0965040 1.1741232 1.1741232 1.2264584 1.2307657 :EIG00056: 1.3162416 1.3192181 1.3192181 1.5213024 1.5213024 :EIG00061: 1.5231920 1.5231920 1.5712460 1.6143397 1.6514915 :EIG00066: 1.6514915 1.6727687 1.7213407 1.7273765 1.8538557 :EIG00071: 1.9641742 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182137 0.244405 2.00000000 :BAN00031: 31 0.222598 0.269368 2.00000000 :BAN00032: 32 0.236074 0.334748 2.00000000 :BAN00033: 33 0.265800 0.334748 2.00000000 :BAN00034: 34 0.273975 0.348827 2.00000000 :BAN00035: 35 0.288458 0.376831 2.00000000 :BAN00036: 36 0.299109 0.394347 1.93053125 :BAN00037: 37 0.339374 0.423182 1.89534385 :BAN00038: 38 0.339816 0.429923 1.86867106 :BAN00039: 39 0.370126 0.524518 0.19889170 :BAN00040: 40 0.370688 0.554685 0.10656214 :BAN00041: 41 0.440405 0.662176 0.00000000 :BAN00042: 42 0.440441 0.679959 0.00000000 :BAN00043: 43 0.601698 0.820687 0.00000000 :BAN00044: 44 0.605866 0.839687 0.00000000 :BAN00045: 45 0.631742 0.911860 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88827 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48250 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.231168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5086 6.2472 0.0254 2.1571 4.3515 0.0000 1.3137 1.2550 1.2172 2.4612 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1612 -0.2515 6.0938 -3.4389 0.0153 -0.4985 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2826 0.1788 0.4148 0.2129 6.2320 0.3255 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.333780 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1336 9.9774 0.0093 0.3884 0.7452 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6422 -0.2156 0.0736 -0.2032 9.9193 -1.2922 0.0002 -2.0390 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3605 0.1386 1.0600 0.2171 0.0581 0.3056 0.0091 0.3234 :VZZ002: EFG INSIDE SPHERE 2 = -2.219778 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879471 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3773 6.3771 0.1075 0.0146 2.1462 4.2309 0.0000 0.0264 0.0308 0.0130 0.0373 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1333 -4.7930 6.0414 -2.6363 0.0087 -0.2610 0.0015 -0.4334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2440 0.1891 0.3357 0.2225 0.0987 0.2571 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.117995 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.293427696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2202383237 = 26.1687885275 sum_i Sigma_oo(i)*n(i)/2= 81.8873447145 *n/2= 81.8747058171 :EORB -0.684194161872 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396718116 Ry :2S 001: 2S -59.323032048 Ry :2PP001: 2P* -51.025070691 Ry :2P 001: 2P -50.107661965 Ry :3S 001: 3S -5.988605353 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 88.305 0.000 0.000 -88.305 :1S 002: 1S -804.519079118 Ry :2S 002: 2S -99.917806796 Ry :2PP002: 2P* -88.776127776 Ry :2P 002: 2P -86.433594041 Ry :3S 002: 3S -11.515641377 Ry :3PP002: 3P* -7.843174335 Ry :3P 002: 3P -7.528926075 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.514 0.000 0.000 44.514 :1S 003: 1S -91.802606174 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057086 0.000000 14883.194936 14889.252022 :RTO002: 2 27.401888 0.000000 31233.457860 31260.859748 :RTO003: 3 71.064695 0.000000 1081.933142 1152.997838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5284819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2305381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1238844 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8794711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5272193 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2355915 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228033 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8779956 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034923 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010417 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013900 :DIS : CHARGE DISTANCE ( 0.0034923 for atom 1 spin 1) 0.0019746 :BIG check (qbig,qrms,qtot) 0.116D-02 0.159D-02 0.197D-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 5.42204 DISTAN 0.0004097 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0008248 :REDuction and DMIX in Broyd: 1.0961 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 1.0234 Expected 0.2154 Next 0.0940 All 1.0142 :INFO : Bounds 0.481D-01 0.200D+00 0.106D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.101 RED 1.023 PRED 0.215 NEXT 0.094 :INFO : DMIXM and Projections 0.481D-01 0.940D-01 :DIRP : |BROYD|= 0.385D-02 |PRATT|= 0.345D-03 ANGLE= 53.7 DEGREES :DIRB : |BROYD|= 0.777D-02 |PRATT|= 0.199D-02 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5272512 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228875 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783263 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.428221 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.688 0.000 0.000 18.688 partial forces :FOR003: 3.ATOM 88.193 0.000 0.000 -88.193 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.688 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.193 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.688000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.193000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE452:452. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42288E+00 :EFG001: EFG = 0.29035 *10**21 V / m**2 V20 TOT/SRF= 0.25145 0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14517 0.00000 0.00000 -0.14517 0.00000 0.00000 0.00000 -0.14517 0.00000 0.00000 -0.14517 0.00000 0.00000 0.00000 0.29035 0.00000 0.00000 0.29035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.16286 *10**21 V / m**2 V20 TOT/SRF= -1.87309 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08143 0.00000 0.00000 1.08143 0.00000 0.00000 0.00000 1.08143 0.00000 0.00000 1.08143 0.00000 0.00000 0.00000 -2.16286 0.00000 0.00000 -2.16286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43268E+00 :EFG003: EFG = -1.12330 *10**21 V / m**2 V20 TOT/SRF= -0.97280 -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 0.56165 0.00000 0.00000 0.56165 0.00000 0.00000 0.00000 0.56165 0.00000 0.00000 0.56165 0.00000 0.00000 0.00000 -1.12330 0.00000 0.00000 -1.12330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 106.131 0.000 0.000 106.131 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.948 0.000 0.000 -134.948 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119317E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119317E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234069E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3234069E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882910E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882910E-02 :DEN : DENSITY INTEGRALS = -6085.459646 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52119 -0.45834 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02807 0.52119 -0.54927 v5,v5c,v5x -1.21317 -0.45834 -0.75483 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992899 -5.0992552 -3.4993111 -3.4993111 -3.4932131 :EIG00006: -3.4932131 -3.4917036 -3.4903676 -2.6570502 -2.6570502 :EIG00011: -2.6568311 -2.6568311 -2.6545252 -2.6542318 -1.2936004 :EIG00016: -1.2934161 -1.2929236 -1.2926518 -1.2923977 -1.2923977 :EIG00021: -1.2920529 -1.2920529 -1.2914800 -1.2914237 -0.3411294 :EIG00026: -0.1913444 0.0511123 0.1609525 0.2200646 0.2200646 :EIG00031: 0.2371526 0.3190916 0.3271697 0.3271697 0.3352484 :EIG00036: 0.3943503 0.4074971 0.4074971 0.4364324 0.5385453 :EIG00041: 0.6562435 0.6798576 0.6798576 0.7232629 0.7359214 :EIG00046: 0.8017342 0.8206001 0.8206001 0.9998016 1.0036224 :EIG00051: 1.0964716 1.1741417 1.1741417 1.2264172 1.2308179 :EIG00056: 1.3162061 1.3191990 1.3191990 1.5213275 1.5213275 :EIG00061: 1.5232052 1.5232052 1.5712682 1.6144126 1.6514957 :EIG00066: 1.6514957 1.6726954 1.7213635 1.7274036 1.8539004 :EIG00071: 1.9641192 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182197 0.244378 2.00000000 :BAN00031: 31 0.222538 0.269333 2.00000000 :BAN00032: 32 0.236103 0.334678 2.00000000 :BAN00033: 33 0.265820 0.334678 2.00000000 :BAN00034: 34 0.273939 0.348729 2.00000000 :BAN00035: 35 0.288416 0.376783 2.00000000 :BAN00036: 36 0.299093 0.394355 1.93051740 :BAN00037: 37 0.339340 0.423169 1.89521556 :BAN00038: 38 0.339798 0.429916 1.86841409 :BAN00039: 39 0.370041 0.524479 0.19932672 :BAN00040: 40 0.370603 0.554720 0.10652623 :BAN00041: 41 0.440339 0.662212 0.00000000 :BAN00042: 42 0.440374 0.679885 0.00000000 :BAN00043: 43 0.601672 0.820662 0.00000000 :BAN00044: 44 0.605829 0.839688 0.00000000 :BAN00045: 45 0.631737 0.911869 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88825 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48246 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.231511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5085 6.2477 0.0254 2.1571 4.3514 0.0000 1.3141 1.2545 1.2171 2.4620 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1612 -0.2515 6.0938 -3.4390 0.0153 -0.4985 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2826 0.1787 0.4147 0.2129 6.2324 0.3255 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.292345 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.125074 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1336 9.9774 0.0093 0.3883 0.7453 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6422 -0.2157 0.0737 -0.2032 9.9193 -1.2922 0.0002 -2.0390 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3605 0.1386 1.0599 0.2171 0.0580 0.3056 0.0090 0.3234 :VZZ002: EFG INSIDE SPHERE 2 = -2.209385 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879373 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3773 6.3771 0.1075 0.0146 2.1462 4.2309 0.0000 0.0264 0.0308 0.0130 0.0373 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1333 -4.7928 6.0414 -2.6363 0.0087 -0.2610 0.0015 -0.4333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2440 0.1891 0.3357 0.2224 0.0987 0.2570 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.118472 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.293997716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2202383237 = 26.1687885275 sum_i Sigma_oo(i)*n(i)/2= 81.8873447145 *n/2= 81.8747058171 :EORB -0.684194161872 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396534729 Ry :2S 001: 2S -59.322984317 Ry :2PP001: 2P* -51.025003982 Ry :2P 001: 2P -50.107596962 Ry :3S 001: 3S -5.988671846 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 87.668 0.000 0.000 -87.668 :1S 002: 1S -804.518954375 Ry :2S 002: 2S -99.917760881 Ry :2PP002: 2P* -88.776070714 Ry :2P 002: 2P -86.433538370 Ry :3S 002: 3S -11.515657440 Ry :3PP002: 3P* -7.843189520 Ry :3P 002: 3P -7.528941644 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.997 0.000 0.000 44.997 :1S 003: 1S -91.802633706 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056754 0.000000 14883.186278 14889.243032 :RTO002: 2 27.401762 0.000000 31233.448204 31260.849966 :RTO003: 3 71.061874 0.000000 1081.933789 1152.995663 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5280167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2308810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1238721 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8793732 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5272512 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1228875 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783263 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029321 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008984 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009748 :DIS : CHARGE DISTANCE ( 0.0029321 for atom 1 spin 1) 0.0016018 :BIG check (qbig,qrms,qtot) 0.977D-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 5.42163 DISTAN 0.0003346 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0006734 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 0.8165 Expected 0.0940 Next 0.1034 All 0.8164 :INFO : Bounds 0.589D-01 0.200D+00 0.968D+00 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 4.106 RED 0.817 PRED 0.094 NEXT 0.103 :INFO : DMIXM and Projections 0.589D-01 0.103D+00 :DIRP : |BROYD|= 0.255D-03 |PRATT|= 0.345D-03 ANGLE= 49.6 DEGREES :DIRB : |BROYD|= 0.154D-02 |PRATT|= 0.199D-02 ANGLE= 52.6 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273250 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783457 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.428300 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 18.463 0.000 0.000 18.463 partial forces :FOR003: 3.ATOM 89.951 0.000 0.000 -89.951 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 18.463 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.951 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 18.463000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.951000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE453:453. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42283E+00 :EFG001: EFG = 0.28218 *10**21 V / m**2 V20 TOT/SRF= 0.24437 0.02281 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14109 0.00000 0.00000 -0.14109 0.00000 0.00000 0.00000 -0.14109 0.00000 0.00000 -0.14109 0.00000 0.00000 0.00000 0.28218 0.00000 0.00000 0.28218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.16562 *10**21 V / m**2 V20 TOT/SRF= -1.87548 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08281 0.00000 0.00000 1.08281 0.00000 0.00000 0.00000 1.08281 0.00000 0.00000 1.08281 0.00000 0.00000 0.00000 -2.16562 0.00000 0.00000 -2.16562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43271E+00 :EFG003: EFG = -1.12313 *10**21 V / m**2 V20 TOT/SRF= -0.97266 -0.02415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 -1.12313 0.00000 0.00000 -1.12313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.886 0.000 0.000 104.886 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.744 0.000 0.000 -134.744 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120589E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120589E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233325E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233325E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882918E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882918E-02 :DEN : DENSITY INTEGRALS = -6085.458969 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52126 -0.45842 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02802 0.52126 -0.54928 v5,v5c,v5x -1.21324 -0.45842 -0.75482 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992713 -5.0992366 -3.4993570 -3.4993570 -3.4932591 :EIG00006: -3.4932591 -3.4917321 -3.4903961 -2.6570329 -2.6570329 :EIG00011: -2.6568138 -2.6568138 -2.6545080 -2.6542147 -1.2935925 :EIG00016: -1.2934082 -1.2929156 -1.2926438 -1.2923884 -1.2923884 :EIG00021: -1.2920436 -1.2920436 -1.2914701 -1.2914138 -0.3411379 :EIG00026: -0.1913477 0.0511136 0.1609121 0.2200339 0.2200339 :EIG00031: 0.2371037 0.3190715 0.3271435 0.3271435 0.3352195 :EIG00036: 0.3942991 0.4074788 0.4074788 0.4363841 0.5385668 :EIG00041: 0.6562439 0.6798550 0.6798550 0.7232671 0.7359011 :EIG00046: 0.8017343 0.8206100 0.8206100 0.9998029 1.0036286 :EIG00051: 1.0964722 1.1741334 1.1741334 1.2264356 1.2308343 :EIG00056: 1.3162087 1.3192019 1.3192019 1.5213275 1.5213275 :EIG00061: 1.5232205 1.5232205 1.5712764 1.6143951 1.6515005 :EIG00066: 1.6515005 1.6727002 1.7213542 1.7273934 1.8539115 :EIG00071: 1.9641215 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182170 0.244353 2.00000000 :BAN00031: 31 0.222519 0.269299 2.00000000 :BAN00032: 32 0.236079 0.334646 2.00000000 :BAN00033: 33 0.265795 0.334646 2.00000000 :BAN00034: 34 0.273909 0.348694 2.00000000 :BAN00035: 35 0.288379 0.376762 2.00000000 :BAN00036: 36 0.299095 0.394303 1.93050896 :BAN00037: 37 0.339297 0.423149 1.89528687 :BAN00038: 38 0.339753 0.429895 1.86853133 :BAN00039: 39 0.370005 0.524472 0.19920432 :BAN00040: 40 0.370567 0.554723 0.10646853 :BAN00041: 41 0.440316 0.662213 0.00000000 :BAN00042: 42 0.440352 0.679883 0.00000000 :BAN00043: 43 0.601670 0.820673 0.00000000 :BAN00044: 44 0.605832 0.839689 0.00000000 :BAN00045: 45 0.631736 0.911864 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88821 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48243 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.231876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5086 6.2480 0.0254 2.1571 4.3514 0.0000 1.3141 1.2547 1.2171 2.4621 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1612 -0.2515 6.0938 -3.4390 0.0153 -0.4985 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2825 0.1787 0.4147 0.2129 6.2328 0.3255 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.297399 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124991 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1335 9.9774 0.0093 0.3883 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6422 -0.2157 0.0737 -0.2032 9.9193 -1.2922 0.0002 -2.0388 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3605 0.1386 1.0599 0.2170 0.0580 0.3055 0.0090 0.3234 :VZZ002: EFG INSIDE SPHERE 2 = -2.209334 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879278 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3773 6.3770 0.1075 0.0146 2.1462 4.2308 0.0000 0.0264 0.0308 0.0130 0.0373 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1333 -4.7928 6.0414 -2.6363 0.0087 -0.2610 0.0015 -0.4334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2439 0.1891 0.3356 0.2224 0.0987 0.2570 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.118341 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.294677727 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2202383237 = 26.1687885275 sum_i Sigma_oo(i)*n(i)/2= 81.8873447145 *n/2= 81.8747058171 :EORB -0.684194161872 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396552613 Ry :2S 001: 2S -59.323004594 Ry :2PP001: 2P* -51.025023587 Ry :2P 001: 2P -50.107616635 Ry :3S 001: 3S -5.988710841 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.907 0.000 0.000 -86.907 :1S 002: 1S -804.518933242 Ry :2S 002: 2S -99.917745256 Ry :2PP002: 2P* -88.776054274 Ry :2P 002: 2P -86.433522033 Ry :3S 002: 3S -11.515647814 Ry :3PP002: 3P* -7.843179937 Ry :3P 002: 3P -7.528932146 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.952 0.000 0.000 44.952 :1S 003: 1S -91.802641280 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057019 0.000000 14883.185821 14889.242840 :RTO002: 2 27.401452 0.000000 31233.448168 31260.849621 :RTO003: 3 71.061092 0.000000 1081.933842 1152.994934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5276431 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2312456 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237893 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8792782 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273250 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783457 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026349 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008042 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008675 :DIS : CHARGE DISTANCE ( 0.0026349 for atom 1 spin 1) 0.0014356 :BIG check (qbig,qrms,qtot) 0.878D-03 0.118D-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 5.42157 DISTAN 0.0003100 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0006137 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 0.9191 Expected 0.1034 Next 0.1116 All 0.9118 :INFO : Bounds 0.646D-01 0.200D+00 0.896D+00 0.646D-01 :DIRM : MEMORY 8/8 RESCALE 4.110 RED 0.919 PRED 0.103 NEXT 0.112 :INFO : DMIXM and Projections 0.646D-01 0.112D+00 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.351D-03 ANGLE= 35.7 DEGREES :DIRB : |BROYD|= 0.649D-03 |PRATT|= 0.199D-02 ANGLE= 55.4 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350579 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229171 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783475 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.428381 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.979 0.000 0.000 17.979 partial forces :FOR003: 3.ATOM 89.792 0.000 0.000 -89.792 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.979 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.792 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.979000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.792000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE454:454. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42280E+00 :EFG001: EFG = 0.27908 *10**21 V / m**2 V20 TOT/SRF= 0.24169 0.02277 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13954 0.00000 0.00000 -0.13954 0.00000 0.00000 0.00000 -0.13954 0.00000 0.00000 -0.13954 0.00000 0.00000 0.00000 0.27908 0.00000 0.00000 0.27908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.16690 *10**21 V / m**2 V20 TOT/SRF= -1.87659 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08345 0.00000 0.00000 1.08345 0.00000 0.00000 0.00000 1.08345 0.00000 0.00000 1.08345 0.00000 0.00000 0.00000 -2.16690 0.00000 0.00000 -2.16690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43272E+00 :EFG003: EFG = -1.12302 *10**21 V / m**2 V20 TOT/SRF= -0.97256 -0.02413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56151 0.00000 0.00000 0.56151 0.00000 0.00000 0.00000 0.56151 0.00000 0.00000 0.56151 0.00000 0.00000 0.00000 -1.12302 0.00000 0.00000 -1.12302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 104.277 0.000 0.000 104.277 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.581 0.000 0.000 -134.581 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121082E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121082E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882839E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882839E-02 :DEN : DENSITY INTEGRALS = -6085.458683 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52129 -0.45847 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02799 0.52129 -0.54928 v5,v5c,v5x -1.21328 -0.45847 -0.75481 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992632 -5.0992285 -3.4993764 -3.4993764 -3.4932785 :EIG00006: -3.4932785 -3.4917434 -3.4904074 -2.6570251 -2.6570251 :EIG00011: -2.6568060 -2.6568060 -2.6545011 -2.6542078 -1.2935881 :EIG00016: -1.2934038 -1.2929113 -1.2926394 -1.2923841 -1.2923841 :EIG00021: -1.2920393 -1.2920393 -1.2914659 -1.2914095 -0.3411424 :EIG00026: -0.1913485 0.0511130 0.1608913 0.2200204 0.2200204 :EIG00031: 0.2370805 0.3190640 0.3271323 0.3271323 0.3352084 :EIG00036: 0.3942762 0.4074706 0.4074706 0.4363629 0.5385766 :EIG00041: 0.6562430 0.6798558 0.6798558 0.7232709 0.7358914 :EIG00046: 0.8017367 0.8206141 0.8206141 0.9998034 1.0036305 :EIG00051: 1.0964730 1.1741285 1.1741285 1.2264459 1.2308412 :EIG00056: 1.3162107 1.3192039 1.3192039 1.5213267 1.5213267 :EIG00061: 1.5232279 1.5232279 1.5712799 1.6143841 1.6515028 :EIG00066: 1.6515028 1.6727041 1.7213496 1.7273871 1.8539158 :EIG00071: 1.9641240 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182155 0.244342 2.00000000 :BAN00031: 31 0.222512 0.269284 2.00000000 :BAN00032: 32 0.236066 0.334632 2.00000000 :BAN00033: 33 0.265782 0.334632 2.00000000 :BAN00034: 34 0.273896 0.348680 2.00000000 :BAN00035: 35 0.288363 0.376752 2.00000000 :BAN00036: 36 0.299096 0.394280 1.93050629 :BAN00037: 37 0.339277 0.423139 1.89532141 :BAN00038: 38 0.339732 0.429884 1.86858705 :BAN00039: 39 0.369989 0.524470 0.19914186 :BAN00040: 40 0.370551 0.554724 0.10644339 :BAN00041: 41 0.440307 0.662213 0.00000000 :BAN00042: 42 0.440343 0.679883 0.00000000 :BAN00043: 43 0.601670 0.820679 0.00000000 :BAN00044: 44 0.605834 0.839690 0.00000000 :BAN00045: 45 0.631736 0.911862 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88820 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48242 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5086 6.2482 0.0254 2.1571 4.3514 0.0000 1.3141 1.2547 1.2172 2.4621 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1612 -0.2515 6.0938 -3.4390 0.0153 -0.4985 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2825 0.1787 0.4147 0.2128 6.2329 0.3255 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.299831 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124953 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1335 9.9774 0.0093 0.3883 0.7452 0.0000 1.9974 1.9980 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6421 -0.2157 0.0737 -0.2033 9.9193 -1.2922 0.0002 -2.0387 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3605 0.1386 1.0598 0.2170 0.0580 0.3055 0.0091 0.3234 :VZZ002: EFG INSIDE SPHERE 2 = -2.209570 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879235 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3770 0.1074 0.0146 2.1462 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1333 -4.7928 6.0414 -2.6363 0.0087 -0.2610 0.0015 -0.4334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2439 0.1891 0.3356 0.2224 0.0987 0.2570 0.0131 0.2599 :VZZ003: EFG INSIDE SPHERE 3 = -1.118268 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.294967350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2202383237 = 26.1687885275 sum_i Sigma_oo(i)*n(i)/2= 81.8873447145 *n/2= 81.8747058171 :EORB -0.684194161872 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396560434 Ry :2S 001: 2S -59.323011352 Ry :2PP001: 2P* -51.025030303 Ry :2P 001: 2P -50.107623358 Ry :3S 001: 3S -5.988726772 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 86.537 0.000 0.000 -86.537 :1S 002: 1S -804.518927912 Ry :2S 002: 2S -99.917740353 Ry :2PP002: 2P* -88.776049318 Ry :2P 002: 2P -86.433517085 Ry :3S 002: 3S -11.515643222 Ry :3PP002: 3P* -7.843175373 Ry :3P 002: 3P -7.528927598 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.917 0.000 0.000 44.917 :1S 003: 1S -91.802642346 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057167 0.000000 14883.185715 14889.242882 :RTO002: 2 27.401302 0.000000 31233.448361 31260.849663 :RTO003: 3 71.060745 0.000000 1081.933852 1152.994597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5274792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2314097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1237505 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8792348 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350579 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229171 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783475 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007608 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008252 :DIS : CHARGE DISTANCE ( 0.0025069 for atom 1 spin 1) 0.0013643 :BIG check (qbig,qrms,qtot) 0.836D-03 0.112D-02 0.136D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42156 DISTAN 0.0002969 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005889 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 0.9587 Expected 0.1116 Next 0.0729 All 0.9595 :INFO : Bounds 0.674D-01 0.200D+00 0.137D+01 0.674D-01 :DIRM : MEMORY 8/8 RESCALE 4.115 RED 0.959 PRED 0.112 NEXT 0.073 :INFO : DMIXM and Projections 0.674D-01 0.729D-01 :DIRP : |BROYD|= 0.464D-03 |PRATT|= 0.351D-03 ANGLE= 35.1 DEGREES :DIRB : |BROYD|= 0.256D-02 |PRATT|= 0.199D-02 ANGLE= 54.4 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273666 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349873 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.428418 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.740 0.000 0.000 17.740 partial forces :FOR003: 3.ATOM 89.664 0.000 0.000 -89.664 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.740 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.664 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.740000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.664000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE455:455. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42269E+00 :EFG001: EFG = 0.28600 *10**21 V / m**2 V20 TOT/SRF= 0.24768 0.02262 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14300 0.00000 0.00000 -0.14300 0.00000 0.00000 0.00000 -0.14300 0.00000 0.00000 -0.14300 0.00000 0.00000 0.00000 0.28600 0.00000 0.00000 0.28600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.16823 *10**21 V / m**2 V20 TOT/SRF= -1.87774 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08412 0.00000 0.00000 1.08412 0.00000 0.00000 0.00000 1.08412 0.00000 0.00000 1.08412 0.00000 0.00000 0.00000 -2.16823 0.00000 0.00000 -2.16823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43276E+00 :EFG003: EFG = -1.12312 *10**21 V / m**2 V20 TOT/SRF= -0.97265 -0.02406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 -1.12312 0.00000 0.00000 -1.12312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.967 0.000 0.000 101.967 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.895 0.000 0.000 -133.895 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120891E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120891E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233003E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3233003E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882544E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882544E-02 :DEN : DENSITY INTEGRALS = -6085.458806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52140 -0.45860 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02789 0.52140 -0.54929 v5,v5c,v5x -1.21339 -0.45860 -0.75478 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992269 -5.0991921 -3.4994047 -3.4994047 -3.4933064 :EIG00006: -3.4933064 -3.4918090 -3.4904730 -2.6569884 -2.6569884 :EIG00011: -2.6567693 -2.6567693 -2.6544685 -2.6541752 -1.2935774 :EIG00016: -1.2933931 -1.2929005 -1.2926287 -1.2923761 -1.2923761 :EIG00021: -1.2920313 -1.2920313 -1.2914587 -1.2914023 -0.3411616 :EIG00026: -0.1913525 0.0511073 0.1608323 0.2199691 0.2199691 :EIG00031: 0.2370295 0.3190263 0.3270910 0.3270910 0.3351562 :EIG00036: 0.3942356 0.4074396 0.4074396 0.4363310 0.5386100 :EIG00041: 0.6562370 0.6798610 0.6798610 0.7232802 0.7358717 :EIG00046: 0.8017388 0.8206287 0.8206287 0.9998025 1.0036387 :EIG00051: 1.0964719 1.1741068 1.1741068 1.2264851 1.2308651 :EIG00056: 1.3162152 1.3192117 1.3192117 1.5213209 1.5213209 :EIG00061: 1.5232541 1.5232541 1.5712910 1.6143371 1.6515105 :EIG00066: 1.6515105 1.6727124 1.7213401 1.7273550 1.8539286 :EIG00071: 1.9641335 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182106 0.244305 2.00000000 :BAN00031: 31 0.222483 0.269233 2.00000000 :BAN00032: 32 0.236017 0.334582 2.00000000 :BAN00033: 33 0.265735 0.334582 2.00000000 :BAN00034: 34 0.273852 0.348622 2.00000000 :BAN00035: 35 0.288310 0.376710 2.00000000 :BAN00036: 36 0.299102 0.394240 1.93051144 :BAN00037: 37 0.339217 0.423103 1.89537497 :BAN00038: 38 0.339675 0.429844 1.86864539 :BAN00039: 39 0.369932 0.524464 0.19907578 :BAN00040: 40 0.370494 0.554729 0.10639242 :BAN00041: 41 0.440284 0.662208 0.00000000 :BAN00042: 42 0.440321 0.679889 0.00000000 :BAN00043: 43 0.601672 0.820701 0.00000000 :BAN00044: 44 0.605844 0.839693 0.00000000 :BAN00045: 45 0.631746 0.911852 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88816 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48238 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232539 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5086 6.2486 0.0254 2.1571 4.3515 0.0000 1.3143 1.2548 1.2171 2.4624 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2516 6.0939 -3.4391 0.0153 -0.4985 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2825 0.1787 0.4148 0.2128 6.2333 0.3254 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.288389 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124830 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1334 9.9774 0.0093 0.3883 0.7451 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6421 -0.2157 0.0737 -0.2033 9.9193 -1.2922 0.0002 -2.0383 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3605 0.1385 1.0597 0.2170 0.0580 0.3055 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.210572 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879094 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3769 0.1074 0.0146 2.1462 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1333 -4.7928 6.0414 -2.6362 0.0087 -0.2611 0.0015 -0.4334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2439 0.1890 0.3356 0.2224 0.0987 0.2569 0.0131 0.2598 :VZZ003: EFG INSIDE SPHERE 3 = -1.118045 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.295652831 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2202383237 = 26.1687885275 sum_i Sigma_oo(i)*n(i)/2= 81.8873447145 *n/2= 81.8747058171 :EORB -0.684194161872 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396509005 Ry :2S 001: 2S -59.322974671 Ry :2PP001: 2P* -51.024990586 Ry :2P 001: 2P -50.107583932 Ry :3S 001: 3S -5.988762978 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.135 0.000 0.000 -85.135 :1S 002: 1S -804.518941609 Ry :2S 002: 2S -99.917749229 Ry :2PP002: 2P* -88.776059299 Ry :2P 002: 2P -86.433526927 Ry :3S 002: 3S -11.515634739 Ry :3PP002: 3P* -7.843166743 Ry :3P 002: 3P -7.528918683 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.769 0.000 0.000 44.769 :1S 003: 1S -91.802620198 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057827 0.000000 14883.183906 14889.241733 :RTO002: 2 27.400700 0.000000 31233.448533 31260.849233 :RTO003: 3 71.059159 0.000000 1081.933906 1152.993065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5270057 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2319094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1236282 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8790942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273666 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349873 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005922 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006836 :DIS : CHARGE DISTANCE ( 0.0021154 for atom 1 spin 1) 0.0011304 :BIG check (qbig,qrms,qtot) 0.705D-03 0.939D-03 0.113D-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 5.42158 DISTAN 0.0002491 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0005117 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 0.8540 Expected 0.0729 Next 0.0796 All 0.8680 :INFO : Bounds 0.776D-01 0.200D+00 0.126D+01 0.776D-01 :DIRM : MEMORY 8/8 RESCALE 4.125 RED 0.854 PRED 0.073 NEXT 0.080 :INFO : DMIXM and Projections 0.776D-01 0.796D-01 :DIRP : |BROYD|= 0.181D-03 |PRATT|= 0.340D-03 ANGLE= 44.9 DEGREES :DIRB : |BROYD|= 0.978D-03 |PRATT|= 0.199D-02 ANGLE= 54.2 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273668 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229867 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.428526 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.832 0.000 0.000 16.832 partial forces :FOR003: 3.ATOM 89.126 0.000 0.000 -89.126 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.832 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.126 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.832000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.126000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE456:456. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42265E+00 :EFG001: EFG = 0.28872 *10**21 V / m**2 V20 TOT/SRF= 0.25004 0.02257 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14436 0.00000 0.00000 -0.14436 0.00000 0.00000 0.00000 -0.14436 0.00000 0.00000 -0.14436 0.00000 0.00000 0.00000 0.28872 0.00000 0.00000 0.28872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.16855 *10**21 V / m**2 V20 TOT/SRF= -1.87802 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08428 0.00000 0.00000 1.08428 0.00000 0.00000 0.00000 1.08428 0.00000 0.00000 1.08428 0.00000 0.00000 0.00000 -2.16855 0.00000 0.00000 -2.16855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43278E+00 :EFG003: EFG = -1.12322 *10**21 V / m**2 V20 TOT/SRF= -0.97273 -0.02403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56161 0.00000 0.00000 0.56161 0.00000 0.00000 0.00000 0.56161 0.00000 0.00000 0.56161 0.00000 0.00000 0.00000 -1.12322 0.00000 0.00000 -1.12322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.258 0.000 0.000 101.258 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.680 0.000 0.000 -133.680 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120514E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232945E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232945E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882431E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882431E-02 :DEN : DENSITY INTEGRALS = -6085.458760 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52144 -0.45865 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02785 0.52144 -0.54929 v5,v5c,v5x -1.21342 -0.45865 -0.75477 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992179 -5.0991832 -3.4994140 -3.4994140 -3.4933156 :EIG00006: -3.4933156 -3.4918346 -3.4904986 -2.6569796 -2.6569796 :EIG00011: -2.6567605 -2.6567605 -2.6544611 -2.6541678 -1.2935739 :EIG00016: -1.2933895 -1.2928970 -1.2926251 -1.2923738 -1.2923738 :EIG00021: -1.2920290 -1.2920290 -1.2914566 -1.2914002 -0.3411680 :EIG00026: -0.1913539 0.0511046 0.1608128 0.2199510 0.2199510 :EIG00031: 0.2370130 0.3190115 0.3270762 0.3270762 0.3351366 :EIG00036: 0.3942224 0.4074287 0.4074287 0.4363210 0.5386202 :EIG00041: 0.6562349 0.6798621 0.6798621 0.7232824 0.7358654 :EIG00046: 0.8017392 0.8206329 0.8206329 0.9998016 1.0036410 :EIG00051: 1.0964706 1.1740995 1.1740995 1.2264979 1.2308726 :EIG00056: 1.3162170 1.3192141 1.3192141 1.5213188 1.5213188 :EIG00061: 1.5232620 1.5232620 1.5712941 1.6143213 1.6515127 :EIG00066: 1.6515127 1.6727145 1.7213369 1.7273441 1.8539320 :EIG00071: 1.9641362 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182090 0.244292 2.00000000 :BAN00031: 31 0.222472 0.269216 2.00000000 :BAN00032: 32 0.236000 0.334564 2.00000000 :BAN00033: 33 0.265718 0.334564 2.00000000 :BAN00034: 34 0.273837 0.348600 2.00000000 :BAN00035: 35 0.288291 0.376695 2.00000000 :BAN00036: 36 0.299102 0.394227 1.93051344 :BAN00037: 37 0.339195 0.423091 1.89539014 :BAN00038: 38 0.339655 0.429830 1.86865895 :BAN00039: 39 0.369911 0.524461 0.19906129 :BAN00040: 40 0.370474 0.554730 0.10637618 :BAN00041: 41 0.440275 0.662207 0.00000000 :BAN00042: 42 0.440312 0.679890 0.00000000 :BAN00043: 43 0.601672 0.820707 0.00000000 :BAN00044: 44 0.605846 0.839694 0.00000000 :BAN00045: 45 0.631749 0.911848 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88815 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48237 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232713 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5087 6.2487 0.0254 2.1571 4.3515 0.0000 1.3143 1.2548 1.2171 2.4625 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2516 6.0939 -3.4391 0.0153 -0.4985 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2825 0.1787 0.4148 0.2128 6.2334 0.3254 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.283452 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1334 9.9774 0.0093 0.3883 0.7451 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6421 -0.2157 0.0737 -0.2033 9.9193 -1.2922 0.0002 -2.0382 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3605 0.1385 1.0597 0.2170 0.0580 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.210946 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.879046 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3772 6.3769 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1333 -4.7928 6.0414 -2.6362 0.0087 -0.2611 0.0015 -0.4334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2439 0.1890 0.3356 0.2223 0.0987 0.2569 0.0131 0.2598 :VZZ003: EFG INSIDE SPHERE 3 = -1.117972 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.295970761 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2202383237 = 26.1687885275 sum_i Sigma_oo(i)*n(i)/2= 81.8873447145 *n/2= 81.8747058171 :EORB -0.684194161872 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396487342 Ry :2S 001: 2S -59.322960831 Ry :2PP001: 2P* -51.024975346 Ry :2P 001: 2P -50.107568824 Ry :3S 001: 3S -5.988776265 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.696 0.000 0.000 -84.696 :1S 002: 1S -804.518946157 Ry :2S 002: 2S -99.917752336 Ry :2PP002: 2P* -88.776062756 Ry :2P 002: 2P -86.433530339 Ry :3S 002: 3S -11.515632142 Ry :3PP002: 3P* -7.843164086 Ry :3P 002: 3P -7.528915931 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.720 0.000 0.000 44.720 :1S 003: 1S -91.802621985 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058049 0.000000 14883.183145 14889.241193 :RTO002: 2 27.400487 0.000000 31233.448411 31260.848898 :RTO003: 3 71.058777 0.000000 1081.933947 1152.992724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5268406 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2320827 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235851 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8790465 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273668 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229867 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005333 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006330 :DIS : CHARGE DISTANCE ( 0.0019822 for atom 1 spin 1) 0.0010495 :BIG check (qbig,qrms,qtot) 0.661D-03 0.877D-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 5.42159 DISTAN 0.0002339 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0004837 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 0.9422 Expected 0.0796 Next 0.0752 All 0.9450 :INFO : Bounds 0.821D-01 0.200D+00 0.133D+01 0.821D-01 :DIRM : MEMORY 8/8 RESCALE 4.135 RED 0.942 PRED 0.080 NEXT 0.075 :INFO : DMIXM and Projections 0.821D-01 0.752D-01 :DIRP : |BROYD|= 0.253D-03 |PRATT|= 0.339D-03 ANGLE= 49.9 DEGREES :DIRB : |BROYD|= 0.139D-02 |PRATT|= 0.199D-02 ANGLE= 50.2 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273836 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349343 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229985 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.428563 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.562 0.000 0.000 16.562 partial forces :FOR003: 3.ATOM 88.960 0.000 0.000 -88.960 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.562 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.960 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.562000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.960000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE457:457. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42262E+00 :EFG001: EFG = 0.28783 *10**21 V / m**2 V20 TOT/SRF= 0.24927 0.02252 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14392 0.00000 0.00000 -0.14392 0.00000 0.00000 0.00000 -0.14392 0.00000 0.00000 -0.14392 0.00000 0.00000 0.00000 0.28783 0.00000 0.00000 0.28783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.16970 *10**21 V / m**2 V20 TOT/SRF= -1.87902 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08485 0.00000 0.00000 1.08485 0.00000 0.00000 0.00000 1.08485 0.00000 0.00000 1.08485 0.00000 0.00000 0.00000 -2.16970 0.00000 0.00000 -2.16970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12337 *10**21 V / m**2 V20 TOT/SRF= -0.97286 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56168 0.00000 0.00000 0.56168 0.00000 0.00000 0.00000 0.56168 0.00000 0.00000 0.56168 0.00000 0.00000 0.00000 -1.12337 0.00000 0.00000 -1.12337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.788 0.000 0.000 100.788 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.521 0.000 0.000 -133.521 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232612E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232612E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882233E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882233E-02 :DEN : DENSITY INTEGRALS = -6085.458136 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52147 -0.45869 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02783 0.52147 -0.54930 v5,v5c,v5x -1.21346 -0.45869 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992204 -5.0991856 -3.4994339 -3.4994339 -3.4933355 :EIG00006: -3.4933355 -3.4918651 -3.4905291 -2.6569832 -2.6569832 :EIG00011: -2.6567641 -2.6567641 -2.6544659 -2.6541726 -1.2935696 :EIG00016: -1.2933853 -1.2928926 -1.2926208 -1.2923709 -1.2923709 :EIG00021: -1.2920261 -1.2920261 -1.2914541 -1.2913977 -0.3411741 :EIG00026: -0.1913552 0.0510995 0.1607893 0.2199303 0.2199303 :EIG00031: 0.2369896 0.3189926 0.3270586 0.3270586 0.3351135 :EIG00036: 0.3941992 0.4074160 0.4074160 0.4363014 0.5386277 :EIG00041: 0.6562330 0.6798609 0.6798609 0.7232831 0.7358558 :EIG00046: 0.8017411 0.8206349 0.8206349 0.9997993 1.0036412 :EIG00051: 1.0964678 1.1740931 1.1740931 1.2265095 1.2308781 :EIG00056: 1.3162203 1.3192154 1.3192154 1.5213173 1.5213173 :EIG00061: 1.5232669 1.5232669 1.5712953 1.6143068 1.6515139 :EIG00066: 1.6515139 1.6727164 1.7213317 1.7273349 1.8539332 :EIG00071: 1.9641375 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182073 0.244275 2.00000000 :BAN00031: 31 0.222460 0.269193 2.00000000 :BAN00032: 32 0.235982 0.334543 2.00000000 :BAN00033: 33 0.265700 0.334543 2.00000000 :BAN00034: 34 0.273817 0.348575 2.00000000 :BAN00035: 35 0.288267 0.376677 2.00000000 :BAN00036: 36 0.299098 0.394203 1.93051286 :BAN00037: 37 0.339168 0.423078 1.89541546 :BAN00038: 38 0.339628 0.429816 1.86869125 :BAN00039: 39 0.369885 0.524455 0.19902811 :BAN00040: 40 0.370448 0.554728 0.10635231 :BAN00041: 41 0.440260 0.662205 0.00000000 :BAN00042: 42 0.440297 0.679889 0.00000000 :BAN00043: 43 0.601669 0.820712 0.00000000 :BAN00044: 44 0.605845 0.839694 0.00000000 :BAN00045: 45 0.631748 0.911843 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88813 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48235 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.232930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5087 6.2489 0.0254 2.1571 4.3515 0.0000 1.3144 1.2548 1.2170 2.4626 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2516 6.0939 -3.4391 0.0153 -0.4985 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2825 0.1787 0.4148 0.2128 6.2336 0.3254 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.280195 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124734 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1333 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6421 -0.2157 0.0737 -0.2033 9.9193 -1.2922 0.0002 -2.0381 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3605 0.1385 1.0596 0.2170 0.0580 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.211481 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878992 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1333 -4.7929 6.0414 -2.6362 0.0087 -0.2611 0.0015 -0.4335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2439 0.1890 0.3355 0.2223 0.0987 0.2569 0.0131 0.2598 :VZZ003: EFG INSIDE SPHERE 3 = -1.117885 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296664061 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2202383237 = 26.1687885275 sum_i Sigma_oo(i)*n(i)/2= 81.8873447145 *n/2= 81.8747058171 :EORB -0.684194161872 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396472219 Ry :2S 001: 2S -59.322957695 Ry :2PP001: 2P* -51.024970368 Ry :2P 001: 2P -50.107564015 Ry :3S 001: 3S -5.988798844 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.368 0.000 0.000 -84.368 :1S 002: 1S -804.518942744 Ry :2S 002: 2S -99.917749343 Ry :2PP002: 2P* -88.776059752 Ry :2P 002: 2P -86.433527337 Ry :3S 002: 3S -11.515628711 Ry :3PP002: 3P* -7.843160634 Ry :3P 002: 3P -7.528912467 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.670 0.000 0.000 44.670 :1S 003: 1S -91.802656640 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058245 0.000000 14883.182290 14889.240535 :RTO002: 2 27.400267 0.000000 31233.447885 31260.848152 :RTO003: 3 71.058906 0.000000 1081.934050 1152.992957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5266223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2323005 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789916 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273836 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349343 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229985 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004709 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005694 :DIS : CHARGE DISTANCE ( 0.0018113 for atom 1 spin 1) 0.0009505 :BIG check (qbig,qrms,qtot) 0.604D-03 0.799D-03 0.951D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42161 DISTAN 0.0002179 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004423 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 0.9231 Expected 0.0752 Next 0.0816 All 0.9150 :INFO : Bounds 0.898D-01 0.200D+00 0.123D+01 0.898D-01 :DIRM : MEMORY 8/8 RESCALE 4.143 RED 0.923 PRED 0.075 NEXT 0.082 :INFO : DMIXM and Projections 0.898D-01 0.816D-01 :DIRP : |BROYD|= 0.915D-04 |PRATT|= 0.346D-03 ANGLE= 40.5 DEGREES :DIRB : |BROYD|= 0.568D-03 |PRATT|= 0.199D-02 ANGLE= 48.3 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5273997 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349197 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230007 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.428613 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.420 0.000 0.000 16.420 partial forces :FOR003: 3.ATOM 88.851 0.000 0.000 -88.851 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.420 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.851 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.420000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.851000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE458:458. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42261E+00 :EFG001: EFG = 0.28627 *10**21 V / m**2 V20 TOT/SRF= 0.24792 0.02250 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14314 0.00000 0.00000 -0.14314 0.00000 0.00000 0.00000 -0.14314 0.00000 0.00000 -0.14314 0.00000 0.00000 0.00000 0.28627 0.00000 0.00000 0.28627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.17073 *10**21 V / m**2 V20 TOT/SRF= -1.87991 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08537 0.00000 0.00000 1.08537 0.00000 0.00000 0.00000 1.08537 0.00000 0.00000 1.08537 0.00000 0.00000 0.00000 -2.17073 0.00000 0.00000 -2.17073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43280E+00 :EFG003: EFG = -1.12337 *10**21 V / m**2 V20 TOT/SRF= -0.97287 -0.02400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56169 0.00000 0.00000 0.56169 0.00000 0.00000 0.00000 0.56169 0.00000 0.00000 0.56169 0.00000 0.00000 0.00000 -1.12337 0.00000 0.00000 -1.12337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.600 0.000 0.000 100.600 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.476 0.000 0.000 -133.476 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119428E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119428E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232333E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232333E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882173E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882173E-02 :DEN : DENSITY INTEGRALS = -6085.457962 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52148 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02782 0.52148 -0.54930 v5,v5c,v5x -1.21347 -0.45871 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992179 -5.0991831 -3.4994423 -3.4994423 -3.4933438 :EIG00006: -3.4933438 -3.4918744 -3.4905384 -2.6569810 -2.6569810 :EIG00011: -2.6567619 -2.6567619 -2.6544639 -2.6541706 -1.2935690 :EIG00016: -1.2933847 -1.2928920 -1.2926202 -1.2923703 -1.2923703 :EIG00021: -1.2920254 -1.2920254 -1.2914534 -1.2913970 -0.3411763 :EIG00026: -0.1913563 0.0510986 0.1607809 0.2199231 0.2199231 :EIG00031: 0.2369806 0.3189866 0.3270524 0.3270524 0.3351058 :EIG00036: 0.3941896 0.4074116 0.4074116 0.4362932 0.5386310 :EIG00041: 0.6562326 0.6798600 0.6798600 0.7232834 0.7358519 :EIG00046: 0.8017412 0.8206363 0.8206363 0.9997990 1.0036421 :EIG00051: 1.0964673 1.1740913 1.1740913 1.2265135 1.2308806 :EIG00056: 1.3162212 1.3192157 1.3192157 1.5213173 1.5213173 :EIG00061: 1.5232693 1.5232693 1.5712961 1.6143025 1.6515147 :EIG00066: 1.6515147 1.6727171 1.7213300 1.7273323 1.8539346 :EIG00071: 1.9641379 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182067 0.244269 2.00000000 :BAN00031: 31 0.222456 0.269185 2.00000000 :BAN00032: 32 0.235977 0.334535 2.00000000 :BAN00033: 33 0.265694 0.334535 2.00000000 :BAN00034: 34 0.273810 0.348566 2.00000000 :BAN00035: 35 0.288259 0.376672 2.00000000 :BAN00036: 36 0.299097 0.394194 1.93051215 :BAN00037: 37 0.339158 0.423073 1.89542700 :BAN00038: 38 0.339619 0.429811 1.86870811 :BAN00039: 39 0.369876 0.524453 0.19901066 :BAN00040: 40 0.370439 0.554728 0.10634207 :BAN00041: 41 0.440255 0.662205 0.00000000 :BAN00042: 42 0.440292 0.679888 0.00000000 :BAN00043: 43 0.601668 0.820714 0.00000000 :BAN00044: 44 0.605845 0.839694 0.00000000 :BAN00045: 45 0.631748 0.911841 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88812 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48234 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.233008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2490 0.0254 2.1571 4.3515 0.0000 1.3144 1.2548 1.2171 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1613 -0.2516 6.0939 -3.4391 0.0153 -0.4984 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2825 0.1787 0.4148 0.2128 6.2337 0.3254 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.279905 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0027 1.1333 9.9774 0.0093 0.3882 0.7451 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6421 -0.2157 0.0737 -0.2033 9.9193 -1.2922 0.0002 -2.0380 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3605 0.1385 1.0596 0.2170 0.0580 0.3054 0.0091 0.3233 :VZZ002: EFG INSIDE SPHERE 2 = -2.211565 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878971 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3771 6.3769 0.1074 0.0146 2.1461 4.2308 0.0000 0.0264 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1333 -4.7929 6.0414 -2.6362 0.0087 -0.2611 0.0015 -0.4335 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2439 0.1890 0.3355 0.2223 0.0987 0.2569 0.0131 0.2598 :VZZ003: EFG INSIDE SPHERE 3 = -1.117854 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.296870265 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2202383237 = 26.1687885275 sum_i Sigma_oo(i)*n(i)/2= 81.8873447145 *n/2= 81.8747058171 :EORB -0.684194161872 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396469168 Ry :2S 001: 2S -59.322958215 Ry :2PP001: 2P* -51.024970334 Ry :2P 001: 2P -50.107564032 Ry :3S 001: 3S -5.988807244 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.234 0.000 0.000 -84.234 :1S 002: 1S -804.518939591 Ry :2S 002: 2S -99.917747225 Ry :2PP002: 2P* -88.776057478 Ry :2P 002: 2P -86.433525082 Ry :3S 002: 3S -11.515627991 Ry :3PP002: 3P* -7.843159916 Ry :3P 002: 3P -7.528911766 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.653 0.000 0.000 44.653 :1S 003: 1S -91.802662002 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058307 0.000000 14883.182039 14889.240346 :RTO002: 2 27.400217 0.000000 31233.447725 31260.847942 :RTO003: 3 71.058805 0.000000 1081.934075 1152.992880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5265417 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2323783 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1235148 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8789706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5273997 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349197 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230007 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017476 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004532 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005455 :DIS : CHARGE DISTANCE ( 0.0017476 for atom 1 spin 1) 0.0009154 :BIG check (qbig,qrms,qtot) 0.583D-03 0.770D-03 0.915D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42160 DISTAN 0.0002115 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004261 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 0.9670 Expected 0.0816 Next 0.1805 All 0.9636 :INFO : Bounds 0.931D-01 0.200D+00 0.554D+00 0.931D-01 :DIRM : MEMORY 8/8 RESCALE 4.836 RED 0.967 PRED 0.082 NEXT 0.180 :INFO : DMIXM and Projections 0.931D-01 0.180D+00 :DIRP : |BROYD|= 0.266D-02 |PRATT|= 0.406D-03 ANGLE= 35.8 DEGREES :DIRB : |BROYD|= 0.141D-01 |PRATT|= 0.200D-02 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278136 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230884 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784739 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.428630 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.366 0.000 0.000 16.366 partial forces :FOR003: 3.ATOM 88.823 0.000 0.000 -88.823 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.366 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.823 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.366000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.823000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE459:459. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42230E+00 :EFG001: EFG = 0.25882 *10**21 V / m**2 V20 TOT/SRF= 0.22415 0.02211 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12941 0.00000 0.00000 -0.12941 0.00000 0.00000 0.00000 -0.12941 0.00000 0.00000 -0.12941 0.00000 0.00000 0.00000 0.25882 0.00000 0.00000 0.25882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.19731 *10**21 V / m**2 V20 TOT/SRF= -1.90292 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09865 0.00000 0.00000 1.09865 0.00000 0.00000 0.00000 1.09865 0.00000 0.00000 1.09865 0.00000 0.00000 0.00000 -2.19731 0.00000 0.00000 -2.19731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12318 *10**21 V / m**2 V20 TOT/SRF= -0.97270 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56159 0.00000 0.00000 0.56159 0.00000 0.00000 0.00000 0.56159 0.00000 0.00000 0.56159 0.00000 0.00000 0.00000 -1.12318 0.00000 0.00000 -1.12318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 94.323 0.000 0.000 94.323 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.850 0.000 0.000 -131.850 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117396E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117396E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225719E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225719E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880626E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880626E-02 :DEN : DENSITY INTEGRALS = -6085.453617 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52186 -0.45922 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02749 0.52186 -0.54935 v5,v5c,v5x -1.21389 -0.45922 -0.75467 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69815 -0.69706 v5,v5c,v5x 0.00109 0.69815 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991176 -5.0990829 -3.4996624 -3.4996624 -3.4935626 :EIG00006: -3.4935626 -3.4921460 -3.4908098 -2.6568869 -2.6568869 :EIG00011: -2.6566678 -2.6566678 -2.6543775 -2.6540843 -1.2935473 :EIG00016: -1.2933629 -1.2928697 -1.2925979 -1.2923470 -1.2923470 :EIG00021: -1.2920022 -1.2920022 -1.2914289 -1.2913725 -0.3412407 :EIG00026: -0.1913832 0.0510787 0.1605453 0.2197149 0.2197149 :EIG00031: 0.2367329 0.3188166 0.3268743 0.3268743 0.3348827 :EIG00036: 0.3939345 0.4072865 0.4072865 0.4360751 0.5387362 :EIG00041: 0.6562191 0.6798396 0.6798396 0.7232959 0.7357456 :EIG00046: 0.8017421 0.8206848 0.8206848 0.9997922 1.0036717 :EIG00051: 1.0964563 1.1740332 1.1740332 1.2266344 1.2309584 :EIG00056: 1.3162429 1.3192291 1.3192291 1.5213130 1.5213130 :EIG00061: 1.5233494 1.5233494 1.5713262 1.6141705 1.6515390 :EIG00066: 1.6515390 1.6727375 1.7212835 1.7272481 1.8539808 :EIG00071: 1.9641548 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181896 0.244103 2.00000000 :BAN00031: 31 0.222330 0.268967 2.00000000 :BAN00032: 32 0.235810 0.334321 2.00000000 :BAN00033: 33 0.265520 0.334321 2.00000000 :BAN00034: 34 0.273617 0.348316 2.00000000 :BAN00035: 35 0.288025 0.376507 2.00000000 :BAN00036: 36 0.299083 0.393939 1.93050290 :BAN00037: 37 0.338884 0.422939 1.89573609 :BAN00038: 38 0.339347 0.429667 1.86913132 :BAN00039: 39 0.369621 0.524399 0.19856898 :BAN00040: 40 0.370186 0.554729 0.10606070 :BAN00041: 41 0.440111 0.662195 0.00000000 :BAN00042: 42 0.440149 0.679868 0.00000000 :BAN00043: 43 0.601651 0.820774 0.00000000 :BAN00044: 44 0.605853 0.839700 0.00000000 :BAN00045: 45 0.631753 0.911797 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88793 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4440 6.5088 6.2509 0.0254 2.1571 4.3516 0.0000 1.3148 1.2554 1.2170 2.4637 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1615 -0.2516 6.0941 -3.4392 0.0153 -0.4984 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2824 0.1786 0.4147 0.2126 6.2357 0.3251 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.263504 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124234 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0026 1.1329 9.9773 0.0093 0.3881 0.7448 0.0000 1.9974 1.9980 1.9943 3.9877 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6420 -0.2157 0.0737 -0.2034 9.9193 -1.2921 0.0002 -2.0371 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3606 0.1383 1.0592 0.2168 0.0580 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.213806 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0130 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1332 -4.7929 6.0413 -2.6361 0.0087 -0.2612 0.0015 -0.4336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2437 0.1889 0.3353 0.2222 0.0986 0.2568 0.0131 0.2596 :VZZ003: EFG INSIDE SPHERE 3 = -1.116943 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301964408 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2202383237 = 26.1687885275 sum_i Sigma_oo(i)*n(i)/2= 81.8873447145 *n/2= 81.8747058171 :EORB -0.684194161872 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396412446 Ry :2S 001: 2S -59.322978526 Ry :2PP001: 2P* -51.024977999 Ry :2P 001: 2P -50.107572878 Ry :3S 001: 3S -5.989036449 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 79.995 0.000 0.000 -79.995 :1S 002: 1S -804.518877953 Ry :2S 002: 2S -99.917704128 Ry :2PP002: 2P* -88.776011826 Ry :2P 002: 2P -86.433479756 Ry :3S 002: 3S -11.515602854 Ry :3PP002: 3P* -7.843134798 Ry :3P 002: 3P -7.528886863 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.154 0.000 0.000 44.154 :1S 003: 1S -91.802719257 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.060164 0.000000 14883.176120 14889.236285 :RTO002: 2 27.398611 0.000000 31233.445265 31260.843876 :RTO003: 3 71.054551 0.000000 1081.934545 1152.989095 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242802 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230316 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278136 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230884 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784739 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003624 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000923 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001120 :DIS : CHARGE DISTANCE ( 0.0003624 for atom 1 spin 1) 0.0001889 :BIG check (qbig,qrms,qtot) 0.121D-03 0.159D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42133 DISTAN 0.0000836 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0000910 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 0.3176 Expected 0.1805 Next 0.9057 All 0.2231 :INFO : Bounds 0.186D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.617 RED 0.318 PRED 0.180 NEXT 0.906 :INFO : DMIXM and Projections 0.110D+00 0.906D+00 :DIRP : |BROYD|= 0.236D-03 |PRATT|= 0.182D-03 ANGLE= 96.7 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.527D-03 ANGLE= 62.9 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345235 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230940 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784738 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.429116 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.328 0.000 0.000 14.328 partial forces :FOR003: 3.ATOM 87.696 0.000 0.000 -87.696 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.328 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.696 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.328000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.696000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE460:460. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42230E+00 :EFG001: EFG = 0.26198 *10**21 V / m**2 V20 TOT/SRF= 0.22688 0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13099 0.00000 0.00000 -0.13099 0.00000 0.00000 0.00000 -0.13099 0.00000 0.00000 -0.13099 0.00000 0.00000 0.00000 0.26198 0.00000 0.00000 0.26198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.19642 *10**21 V / m**2 V20 TOT/SRF= -1.90216 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09821 0.00000 0.00000 1.09821 0.00000 0.00000 0.00000 1.09821 0.00000 0.00000 1.09821 0.00000 0.00000 0.00000 -2.19642 0.00000 0.00000 -2.19642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12304 *10**21 V / m**2 V20 TOT/SRF= -0.97258 -0.02386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56152 0.00000 0.00000 0.56152 0.00000 0.00000 0.00000 0.56152 0.00000 0.00000 0.56152 0.00000 0.00000 0.00000 -1.12304 0.00000 0.00000 -1.12304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 94.163 0.000 0.000 94.163 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.888 0.000 0.000 -131.888 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118775E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118775E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225961E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880848E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880848E-02 :DEN : DENSITY INTEGRALS = -6085.452730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52186 -0.45921 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02749 0.52186 -0.54935 v5,v5c,v5x -1.21389 -0.45921 -0.75468 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69815 -0.69706 v5,v5c,v5x 0.00109 0.69815 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991192 -5.0990844 -3.4996699 -3.4996699 -3.4935703 :EIG00006: -3.4935703 -3.4921547 -3.4908185 -2.6568887 -2.6568887 :EIG00011: -2.6566697 -2.6566697 -2.6543785 -2.6540852 -1.2935450 :EIG00016: -1.2933605 -1.2928673 -1.2925955 -1.2923432 -1.2923432 :EIG00021: -1.2919984 -1.2919984 -1.2914247 -1.2913683 -0.3412386 :EIG00026: -0.1913827 0.0510828 0.1605481 0.2197118 0.2197118 :EIG00031: 0.2367310 0.3188124 0.3268713 0.3268713 0.3348770 :EIG00036: 0.3939313 0.4072847 0.4072847 0.4360689 0.5387389 :EIG00041: 0.6562210 0.6798358 0.6798358 0.7232928 0.7357445 :EIG00046: 0.8017385 0.8206876 0.8206876 0.9997920 1.0036727 :EIG00051: 1.0964570 1.1740340 1.1740340 1.2266319 1.2309611 :EIG00056: 1.3162410 1.3192289 1.3192289 1.5213131 1.5213131 :EIG00061: 1.5233517 1.5233517 1.5713284 1.6141735 1.6515377 :EIG00066: 1.6515377 1.6727355 1.7212825 1.7272493 1.8539830 :EIG00071: 1.9641536 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181899 0.244103 2.00000000 :BAN00031: 31 0.222327 0.268964 2.00000000 :BAN00032: 32 0.235811 0.334317 2.00000000 :BAN00033: 33 0.265521 0.334317 2.00000000 :BAN00034: 34 0.273615 0.348311 2.00000000 :BAN00035: 35 0.288022 0.376506 2.00000000 :BAN00036: 36 0.299083 0.393936 1.93050014 :BAN00037: 37 0.338881 0.422938 1.89573581 :BAN00038: 38 0.339345 0.429667 1.86912973 :BAN00039: 39 0.369616 0.524398 0.19858036 :BAN00040: 40 0.370180 0.554732 0.10605397 :BAN00041: 41 0.440106 0.662196 0.00000000 :BAN00042: 42 0.440144 0.679864 0.00000000 :BAN00043: 43 0.601648 0.820773 0.00000000 :BAN00044: 44 0.605849 0.839699 0.00000000 :BAN00045: 45 0.631752 0.911798 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88793 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235474 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2513 0.0254 2.1568 4.3519 0.0000 1.3159 1.2576 1.2108 2.4671 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2516 6.0952 -3.4387 0.0150 -0.5042 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4136 0.2128 6.2363 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.114252 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9774 0.0093 0.3881 0.7451 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6299 -0.2165 0.0774 -0.2021 9.9194 -1.2921 0.0002 -2.0291 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3725 0.1366 1.0558 0.2171 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.183944 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878052 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0411 -2.6362 0.0086 -0.2624 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2392 0.1901 0.3355 0.2218 0.0986 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.115427 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305766773 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3365336034 = 26.1840027387 sum_i Sigma_oo(i)*n(i)/2= 81.9826783701 *n/2= 81.9786393862 :EORB -0.682377023778 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396470879 Ry :2S 001: 2S -59.323017641 Ry :2PP001: 2P* -51.025019819 Ry :2P 001: 2P -50.107614454 Ry :3S 001: 3S -5.989045246 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 79.948 0.000 0.000 -79.948 :1S 002: 1S -804.518873809 Ry :2S 002: 2S -99.917700768 Ry :2PP002: 2P* -88.776008364 Ry :2P 002: 2P -86.433476307 Ry :3S 002: 3S -11.515599333 Ry :3PP002: 3P* -7.843131297 Ry :3P 002: 3P -7.528883364 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.182 0.000 0.000 44.182 :1S 003: 1S -91.802721808 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059511 0.000000 14883.177037 14889.236547 :RTO002: 2 27.389969 0.000000 31233.445771 31260.835740 :RTO003: 3 71.053316 0.000000 1081.934520 1152.987836 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348435 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231181 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780516 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278175 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345235 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230940 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784738 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015791 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001211 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003906 :DIS : CHARGE DISTANCE ( 0.0015791 for atom 1 spin 1) 0.0006969 :BIG check (qbig,qrms,qtot) 0.526D-03 0.666D-03 0.697D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42131 DISTAN 0.0002050 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0004606 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 3.9784 Expected 0.9057 Next 0.1816 All 4.8259 :INFO : Bounds 0.552D-01 0.200D+00 0.551D+00 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 4.642 RED 3.978 PRED 0.906 NEXT 0.182 :INFO : DMIXM and Projections 0.552D-01 0.182D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.224D-03 ANGLE= 39.9 DEGREES :DIRB : |BROYD|= 0.602D-03 |PRATT|= 0.127D-02 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278267 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230880 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.215 0.000 0.000 14.215 partial forces :FOR003: 3.ATOM 87.706 0.000 0.000 -87.706 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.215 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.706 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.215000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.706000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE461:461. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42231E+00 :EFG001: EFG = 0.25648 *10**21 V / m**2 V20 TOT/SRF= 0.22212 0.02215 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12824 0.00000 0.00000 -0.12824 0.00000 0.00000 0.00000 -0.12824 0.00000 0.00000 -0.12824 0.00000 0.00000 0.00000 0.25648 0.00000 0.00000 0.25648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.19605 *10**21 V / m**2 V20 TOT/SRF= -1.90184 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09803 0.00000 0.00000 1.09803 0.00000 0.00000 0.00000 1.09803 0.00000 0.00000 1.09803 0.00000 0.00000 0.00000 -2.19605 0.00000 0.00000 -2.19605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12293 *10**21 V / m**2 V20 TOT/SRF= -0.97249 -0.02387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56147 0.00000 0.00000 0.56147 0.00000 0.00000 0.00000 0.56147 0.00000 0.00000 0.56147 0.00000 0.00000 0.00000 -1.12293 0.00000 0.00000 -1.12293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 94.386 0.000 0.000 94.386 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.945 0.000 0.000 -131.945 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119226E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119226E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3226122E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880867E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880867E-02 :DEN : DENSITY INTEGRALS = -6085.452817 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52185 -0.45921 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02750 0.52185 -0.54934 v5,v5c,v5x -1.21389 -0.45921 -0.75468 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69815 -0.69706 v5,v5c,v5x 0.00109 0.69815 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991226 -5.0990878 -3.4996758 -3.4996758 -3.4935762 :EIG00006: -3.4935762 -3.4921340 -3.4907978 -2.6568920 -2.6568920 :EIG00011: -2.6566729 -2.6566729 -2.6543817 -2.6540884 -1.2935430 :EIG00016: -1.2933586 -1.2928654 -1.2925936 -1.2923413 -1.2923413 :EIG00021: -1.2919965 -1.2919965 -1.2914228 -1.2913664 -0.3412361 :EIG00026: -0.1913809 0.0510832 0.1605477 0.2197199 0.2197199 :EIG00031: 0.2367265 0.3188231 0.3268781 0.3268781 0.3348902 :EIG00036: 0.3939250 0.4072894 0.4072894 0.4360609 0.5387363 :EIG00041: 0.6562220 0.6798378 0.6798378 0.7232954 0.7357427 :EIG00046: 0.8017425 0.8206851 0.8206851 0.9997933 1.0036706 :EIG00051: 1.0964585 1.1740365 1.1740365 1.2266288 1.2309587 :EIG00056: 1.3162419 1.3192289 1.3192289 1.5213137 1.5213137 :EIG00061: 1.5233488 1.5233488 1.5713278 1.6141783 1.6515375 :EIG00066: 1.6515375 1.6727378 1.7212811 1.7272544 1.8539818 :EIG00071: 1.9641535 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181900 0.244107 2.00000000 :BAN00031: 31 0.222332 0.268970 2.00000000 :BAN00032: 32 0.235816 0.334325 2.00000000 :BAN00033: 33 0.265525 0.334325 2.00000000 :BAN00034: 34 0.273620 0.348322 2.00000000 :BAN00035: 35 0.288028 0.376514 2.00000000 :BAN00036: 36 0.299083 0.393929 1.93049713 :BAN00037: 37 0.338887 0.422943 1.89575378 :BAN00038: 38 0.339347 0.429672 1.86916781 :BAN00039: 39 0.369625 0.524400 0.19853109 :BAN00040: 40 0.370190 0.554731 0.10605019 :BAN00041: 41 0.440109 0.662197 0.00000000 :BAN00042: 42 0.440147 0.679866 0.00000000 :BAN00043: 43 0.601649 0.820772 0.00000000 :BAN00044: 44 0.605850 0.839699 0.00000000 :BAN00045: 45 0.631749 0.911799 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88792 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235432 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2513 0.0254 2.1568 4.3519 0.0000 1.3158 1.2577 1.2108 2.4670 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2516 6.0952 -3.4387 0.0150 -0.5042 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4136 0.2128 6.2363 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.122519 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9774 0.0093 0.3881 0.7451 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6299 -0.2165 0.0774 -0.2021 9.9194 -1.2921 0.0002 -2.0292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3725 0.1366 1.0558 0.2171 0.0580 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.184044 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878065 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0411 -2.6362 0.0086 -0.2624 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2392 0.1901 0.3355 0.2218 0.0986 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.115444 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305652826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3365336034 = 26.1840027387 sum_i Sigma_oo(i)*n(i)/2= 81.9826783701 *n/2= 81.9786393862 :EORB -0.682377023778 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396481576 Ry :2S 001: 2S -59.323025333 Ry :2PP001: 2P* -51.025028064 Ry :2P 001: 2P -50.107622647 Ry :3S 001: 3S -5.989042730 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 80.100 0.000 0.000 -80.100 :1S 002: 1S -804.518868072 Ry :2S 002: 2S -99.917695371 Ry :2PP002: 2P* -88.776002826 Ry :2P 002: 2P -86.433470787 Ry :3S 002: 3S -11.515597184 Ry :3PP002: 3P* -7.843129207 Ry :3P 002: 3P -7.528881337 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.199 0.000 0.000 44.199 :1S 003: 1S -91.802722075 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059447 0.000000 14883.177428 14889.236875 :RTO002: 2 27.390009 0.000000 31233.445974 31260.835982 :RTO003: 3 71.053460 0.000000 1081.934497 1152.987956 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348015 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231258 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780650 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278267 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230880 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001225 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003724 :DIS : CHARGE DISTANCE ( 0.0015523 for atom 1 spin 1) 0.0006824 :BIG check (qbig,qrms,qtot) 0.517D-03 0.654D-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 5.42131 DISTAN 0.0001989 :CHARG: CLM CHARGE TOTAL 3.35141 DISTAN 0.0004483 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 0.9716 Expected 0.1816 Next 0.1963 All 0.9731 :INFO : Bounds 0.567D-01 0.200D+00 0.509D+00 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 4.668 RED 0.972 PRED 0.182 NEXT 0.196 :INFO : DMIXM and Projections 0.567D-01 0.196D+00 :DIRP : |BROYD|= 0.373D-03 |PRATT|= 0.225D-03 ANGLE= 137.7 DEGREES :DIRB : |BROYD|= 0.186D-02 |PRATT|= 0.127D-02 ANGLE= 139.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278045 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345369 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230835 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431015 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.286 0.000 0.000 14.286 partial forces :FOR003: 3.ATOM 87.746 0.000 0.000 -87.746 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.286 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.746 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.286000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.746000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE462:462. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42231E+00 :EFG001: EFG = 0.26986 *10**21 V / m**2 V20 TOT/SRF= 0.23371 0.02217 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13493 0.00000 0.00000 -0.13493 0.00000 0.00000 0.00000 -0.13493 0.00000 0.00000 -0.13493 0.00000 0.00000 0.00000 0.26986 0.00000 0.00000 0.26986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.19863 *10**21 V / m**2 V20 TOT/SRF= -1.90407 -0.01062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09931 0.00000 0.00000 1.09931 0.00000 0.00000 0.00000 1.09931 0.00000 0.00000 1.09931 0.00000 0.00000 0.00000 -2.19863 0.00000 0.00000 -2.19863 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12323 *10**21 V / m**2 V20 TOT/SRF= -0.97275 -0.02386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56162 0.00000 0.00000 0.56162 0.00000 0.00000 0.00000 0.56162 0.00000 0.00000 0.56162 0.00000 0.00000 0.00000 -1.12323 0.00000 0.00000 -1.12323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 94.415 0.000 0.000 94.415 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.875 0.000 0.000 -131.875 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116914E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3116914E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880653E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880653E-02 :DEN : DENSITY INTEGRALS = -6085.452475 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52186 -0.45918 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02749 0.52186 -0.54935 v5,v5c,v5x -1.21386 -0.45918 -0.75468 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69815 -0.69706 v5,v5c,v5x 0.00109 0.69815 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991177 -5.0990829 -3.4996525 -3.4996525 -3.4935528 :EIG00006: -3.4935528 -3.4921843 -3.4908482 -2.6568870 -2.6568870 :EIG00011: -2.6566680 -2.6566680 -2.6543768 -2.6540836 -1.2935544 :EIG00016: -1.2933700 -1.2928767 -1.2926049 -1.2923526 -1.2923526 :EIG00021: -1.2920077 -1.2920077 -1.2914339 -1.2913775 -0.3412407 :EIG00026: -0.1913863 0.0510800 0.1605592 0.2197062 0.2197062 :EIG00031: 0.2367507 0.3187980 0.3268660 0.3268660 0.3348616 :EIG00036: 0.3939516 0.4072813 0.4072813 0.4360926 0.5387334 :EIG00041: 0.6562182 0.6798303 0.6798303 0.7232859 0.7357512 :EIG00046: 0.8017322 0.8206872 0.8206872 0.9997884 1.0036734 :EIG00051: 1.0964535 1.1740336 1.1740336 1.2266300 1.2309573 :EIG00056: 1.3162392 1.3192265 1.3192265 1.5213129 1.5213129 :EIG00061: 1.5233495 1.5233495 1.5713246 1.6141723 1.6515358 :EIG00066: 1.6515358 1.6727297 1.7212868 1.7272455 1.8539802 :EIG00071: 1.9641524 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181904 0.244101 2.00000000 :BAN00031: 31 0.222323 0.268963 2.00000000 :BAN00032: 32 0.235809 0.334311 2.00000000 :BAN00033: 33 0.265520 0.334311 2.00000000 :BAN00034: 34 0.273614 0.348301 2.00000000 :BAN00035: 35 0.288021 0.376497 2.00000000 :BAN00036: 36 0.299077 0.393956 1.93050604 :BAN00037: 37 0.338882 0.422936 1.89568866 :BAN00038: 38 0.339351 0.429665 1.86904023 :BAN00039: 39 0.369608 0.524393 0.19869072 :BAN00040: 40 0.370172 0.554730 0.10607435 :BAN00041: 41 0.440104 0.662194 0.00000000 :BAN00042: 42 0.440142 0.679859 0.00000000 :BAN00043: 43 0.601645 0.820770 0.00000000 :BAN00044: 44 0.605844 0.839699 0.00000000 :BAN00045: 45 0.631755 0.911796 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88793 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235450 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2513 0.0254 2.1568 4.3519 0.0000 1.3159 1.2574 1.2107 2.4672 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2516 6.0952 -3.4387 0.0150 -0.5042 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4136 0.2128 6.2363 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.099669 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124336 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9774 0.0093 0.3881 0.7451 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6299 -0.2165 0.0774 -0.2021 9.9194 -1.2921 0.0002 -2.0292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3724 0.1366 1.0558 0.2171 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.183898 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878053 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0411 -2.6362 0.0086 -0.2624 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2392 0.1901 0.3355 0.2218 0.0986 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.115422 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305917048 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3365336034 = 26.1840027387 sum_i Sigma_oo(i)*n(i)/2= 81.9826783701 *n/2= 81.9786393862 :EORB -0.682377023778 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396452740 Ry :2S 001: 2S -59.323006938 Ry :2PP001: 2P* -51.025008121 Ry :2P 001: 2P -50.107602844 Ry :3S 001: 3S -5.989043566 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 80.022 0.000 0.000 -80.022 :1S 002: 1S -804.518886155 Ry :2S 002: 2S -99.917712236 Ry :2PP002: 2P* -88.776019999 Ry :2P 002: 2P -86.433487920 Ry :3S 002: 3S -11.515609164 Ry :3PP002: 3P* -7.843141067 Ry :3P 002: 3P -7.528893093 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.151 0.000 0.000 44.151 :1S 003: 1S -91.802714409 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059501 0.000000 14883.176554 14889.236054 :RTO002: 2 27.390095 0.000000 31233.445174 31260.835270 :RTO003: 3 71.053238 0.000000 1081.934541 1152.987780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242565 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348203 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231335 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780525 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278045 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345369 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230835 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015685 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001357 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003918 :DIS : CHARGE DISTANCE ( 0.0015685 for atom 1 spin 1) 0.0006987 :BIG check (qbig,qrms,qtot) 0.523D-03 0.662D-03 0.699D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42130 DISTAN 0.0002126 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0004838 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 1.0741 Expected 0.1963 Next 0.1864 All 1.0788 :INFO : Bounds 0.526D-01 0.200D+00 0.537D+00 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.700 RED 1.074 PRED 0.196 NEXT 0.186 :INFO : DMIXM and Projections 0.526D-01 0.186D+00 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.224D-03 ANGLE= 64.9 DEGREES :DIRB : |BROYD|= 0.242D-03 |PRATT|= 0.127D-02 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230838 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784823 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431018 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.393 0.000 0.000 14.393 partial forces :FOR003: 3.ATOM 87.724 0.000 0.000 -87.724 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.393 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.724 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.393000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.724000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE463:463. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42231E+00 :EFG001: EFG = 0.26879 *10**21 V / m**2 V20 TOT/SRF= 0.23278 0.02219 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13439 0.00000 0.00000 -0.13439 0.00000 0.00000 0.00000 -0.13439 0.00000 0.00000 -0.13439 0.00000 0.00000 0.00000 0.26879 0.00000 0.00000 0.26879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.19837 *10**21 V / m**2 V20 TOT/SRF= -1.90384 -0.01064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09918 0.00000 0.00000 1.09918 0.00000 0.00000 0.00000 1.09918 0.00000 0.00000 1.09918 0.00000 0.00000 0.00000 -2.19837 0.00000 0.00000 -2.19837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12323 *10**21 V / m**2 V20 TOT/SRF= -0.97274 -0.02388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56161 0.00000 0.00000 0.56161 0.00000 0.00000 0.00000 0.56161 0.00000 0.00000 0.56161 0.00000 0.00000 0.00000 -1.12323 0.00000 0.00000 -1.12323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 94.496 0.000 0.000 94.496 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.958 0.000 0.000 -131.958 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3117247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1880753E-02 :DEN : DENSITY INTEGRALS = -6085.452432 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52185 -0.45917 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02750 0.52185 -0.54935 v5,v5c,v5x -1.21385 -0.45917 -0.75468 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69815 -0.69706 v5,v5c,v5x 0.00109 0.69815 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991199 -5.0990852 -3.4996541 -3.4996541 -3.4935545 :EIG00006: -3.4935545 -3.4921818 -3.4908457 -2.6568897 -2.6568897 :EIG00011: -2.6566707 -2.6566707 -2.6543787 -2.6540854 -1.2935544 :EIG00016: -1.2933700 -1.2928766 -1.2926047 -1.2923517 -1.2923517 :EIG00021: -1.2920069 -1.2920069 -1.2914329 -1.2913765 -0.3412392 :EIG00026: -0.1913862 0.0510816 0.1605623 0.2197078 0.2197078 :EIG00031: 0.2367517 0.3187987 0.3268671 0.3268671 0.3348625 :EIG00036: 0.3939511 0.4072825 0.4072825 0.4360911 0.5387330 :EIG00041: 0.6562197 0.6798290 0.6798290 0.7232846 0.7357518 :EIG00046: 0.8017307 0.8206873 0.8206873 0.9997888 1.0036740 :EIG00051: 1.0964533 1.1740352 1.1740352 1.2266275 1.2309576 :EIG00056: 1.3162386 1.3192260 1.3192260 1.5213138 1.5213138 :EIG00061: 1.5233488 1.5233488 1.5713250 1.6141764 1.6515357 :EIG00066: 1.6515357 1.6727284 1.7212873 1.7272482 1.8539807 :EIG00071: 1.9641510 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181907 0.244102 2.00000000 :BAN00031: 31 0.222324 0.268965 2.00000000 :BAN00032: 32 0.235813 0.334312 2.00000000 :BAN00033: 33 0.265522 0.334312 2.00000000 :BAN00034: 34 0.273615 0.348303 2.00000000 :BAN00035: 35 0.288023 0.376499 2.00000000 :BAN00036: 36 0.299077 0.393955 1.93050455 :BAN00037: 37 0.338884 0.422938 1.89568880 :BAN00038: 38 0.339352 0.429667 1.86904238 :BAN00039: 39 0.369609 0.524393 0.19869091 :BAN00040: 40 0.370174 0.554730 0.10607336 :BAN00041: 41 0.440103 0.662195 0.00000000 :BAN00042: 42 0.440141 0.679857 0.00000000 :BAN00043: 43 0.601645 0.820768 0.00000000 :BAN00044: 44 0.605843 0.839699 0.00000000 :BAN00045: 45 0.631754 0.911797 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88793 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235440 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2513 0.0254 2.1568 4.3519 0.0000 1.3159 1.2574 1.2107 2.4672 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2516 6.0951 -3.4387 0.0150 -0.5042 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4136 0.2128 6.2363 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.100882 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124338 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9774 0.0093 0.3881 0.7451 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6299 -0.2165 0.0774 -0.2021 9.9194 -1.2921 0.0002 -2.0292 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3724 0.1366 1.0558 0.2171 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.183646 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878057 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0411 -2.6362 0.0086 -0.2624 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2392 0.1901 0.3355 0.2218 0.0986 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.115440 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305916184 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3365336034 = 26.1840027387 sum_i Sigma_oo(i)*n(i)/2= 81.9826783701 *n/2= 81.9786393862 :EORB -0.682377023778 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396457303 Ry :2S 001: 2S -59.323011554 Ry :2PP001: 2P* -51.025012775 Ry :2P 001: 2P -50.107607494 Ry :3S 001: 3S -5.989044149 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 80.077 0.000 0.000 -80.077 :1S 002: 1S -804.518881221 Ry :2S 002: 2S -99.917709218 Ry :2PP002: 2P* -88.776016680 Ry :2P 002: 2P -86.433484640 Ry :3S 002: 3S -11.515608511 Ry :3PP002: 3P* -7.843140413 Ry :3P 002: 3P -7.528892467 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.172 0.000 0.000 44.172 :1S 003: 1S -91.802721540 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059459 0.000000 14883.176586 14889.236044 :RTO002: 2 27.390103 0.000000 31233.445079 31260.835182 :RTO003: 3 71.053348 0.000000 1081.934553 1152.987902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242636 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231361 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780570 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230838 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784823 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015492 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001347 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003935 :DIS : CHARGE DISTANCE ( 0.0015492 for atom 1 spin 1) 0.0006925 :BIG check (qbig,qrms,qtot) 0.516D-03 0.655D-03 0.692D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42129 DISTAN 0.0002090 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0004783 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 0.9859 Expected 0.1864 Next 0.1839 All 0.9885 :INFO : Bounds 0.532D-01 0.200D+00 0.544D+00 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.734 RED 0.986 PRED 0.186 NEXT 0.184 :INFO : DMIXM and Projections 0.532D-01 0.184D+00 :DIRP : |BROYD|= 0.461D-03 |PRATT|= 0.224D-03 ANGLE= 69.4 DEGREES :DIRB : |BROYD|= 0.916D-03 |PRATT|= 0.127D-02 ANGLE= 48.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278310 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344950 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230843 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431015 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.419 0.000 0.000 14.419 partial forces :FOR003: 3.ATOM 87.786 0.000 0.000 -87.786 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.419 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.786 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.419000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.786000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE464:464. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42234E+00 :EFG001: EFG = 0.26499 *10**21 V / m**2 V20 TOT/SRF= 0.22949 0.02228 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13249 0.00000 0.00000 -0.13249 0.00000 0.00000 0.00000 -0.13249 0.00000 0.00000 -0.13249 0.00000 0.00000 0.00000 0.26499 0.00000 0.00000 0.26499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24279E+00 :EFG002: EFG = -2.19717 *10**21 V / m**2 V20 TOT/SRF= -1.90280 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09858 0.00000 0.00000 1.09858 0.00000 0.00000 0.00000 1.09858 0.00000 0.00000 1.09858 0.00000 0.00000 0.00000 -2.19717 0.00000 0.00000 -2.19717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43295E+00 :EFG003: EFG = -1.12328 *10**21 V / m**2 V20 TOT/SRF= -0.97279 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56164 0.00000 0.00000 0.56164 0.00000 0.00000 0.00000 0.56164 0.00000 0.00000 0.56164 0.00000 0.00000 0.00000 -1.12328 0.00000 0.00000 -1.12328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 94.920 0.000 0.000 94.920 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.322 0.000 0.000 -132.322 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118228E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118228E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225078E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881159E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881159E-02 :DEN : DENSITY INTEGRALS = -6085.452198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52183 -0.45914 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02752 0.52183 -0.54935 v5,v5c,v5x -1.21382 -0.45914 -0.75469 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69706 v5,v5c,v5x 0.00109 0.69816 -0.69706 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991258 -5.0990911 -3.4996621 -3.4996621 -3.4935626 :EIG00006: -3.4935626 -3.4921771 -3.4908411 -2.6568975 -2.6568975 :EIG00011: -2.6566784 -2.6566784 -2.6543827 -2.6540894 -1.2935558 :EIG00016: -1.2933714 -1.2928775 -1.2926056 -1.2923502 -1.2923502 :EIG00021: -1.2920053 -1.2920053 -1.2914304 -1.2913740 -0.3412333 :EIG00026: -0.1913861 0.0510874 0.1605758 0.2197127 0.2197127 :EIG00031: 0.2367555 0.3187983 0.3268698 0.3268698 0.3348627 :EIG00036: 0.3939485 0.4072865 0.4072865 0.4360849 0.5387299 :EIG00041: 0.6562257 0.6798220 0.6798220 0.7232774 0.7357542 :EIG00046: 0.8017231 0.8206868 0.8206868 0.9997897 1.0036761 :EIG00051: 1.0964512 1.1740422 1.1740422 1.2266161 1.2309579 :EIG00056: 1.3162362 1.3192236 1.3192236 1.5213176 1.5213176 :EIG00061: 1.5233445 1.5233445 1.5713256 1.6141938 1.6515344 :EIG00066: 1.6515344 1.6727220 1.7212886 1.7272595 1.8539820 :EIG00071: 1.9641441 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181920 0.244106 2.00000000 :BAN00031: 31 0.222325 0.268969 2.00000000 :BAN00032: 32 0.235825 0.334316 2.00000000 :BAN00033: 33 0.265533 0.334316 2.00000000 :BAN00034: 34 0.273619 0.348306 2.00000000 :BAN00035: 35 0.288027 0.376504 2.00000000 :BAN00036: 36 0.299074 0.393953 1.93049825 :BAN00037: 37 0.338889 0.422944 1.89568623 :BAN00038: 38 0.339356 0.429675 1.86904452 :BAN00039: 39 0.369612 0.524391 0.19870170 :BAN00040: 40 0.370176 0.554732 0.10606930 :BAN00041: 41 0.440098 0.662201 0.00000000 :BAN00042: 42 0.440136 0.679850 0.00000000 :BAN00043: 43 0.601641 0.820762 0.00000000 :BAN00044: 44 0.605838 0.839698 0.00000000 :BAN00045: 45 0.631749 0.911800 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88793 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2513 0.0254 2.1568 4.3519 0.0000 1.3159 1.2574 1.2108 2.4672 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2516 6.0951 -3.4387 0.0150 -0.5042 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4135 0.2128 6.2363 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.104488 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124346 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9774 0.0093 0.3881 0.7451 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6299 -0.2165 0.0774 -0.2021 9.9194 -1.2921 0.0002 -2.0293 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3725 0.1366 1.0558 0.2171 0.0580 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.182612 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878073 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7837 6.0411 -2.6363 0.0086 -0.2624 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2392 0.1901 0.3355 0.2218 0.0987 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.115516 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305957248 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3365336034 = 26.1840027387 sum_i Sigma_oo(i)*n(i)/2= 81.9826783701 *n/2= 81.9786393862 :EORB -0.682377023778 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396470649 Ry :2S 001: 2S -59.323030081 Ry :2PP001: 2P* -51.025030826 Ry :2P 001: 2P -50.107625583 Ry :3S 001: 3S -5.989049425 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 80.348 0.000 0.000 -80.348 :1S 002: 1S -804.518863222 Ry :2S 002: 2S -99.917699123 Ry :2PP002: 2P* -88.776005362 Ry :2P 002: 2P -86.433473474 Ry :3S 002: 3S -11.515607658 Ry :3PP002: 3P* -7.843139529 Ry :3P 002: 3P -7.528891681 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.259 0.000 0.000 44.259 :1S 003: 1S -91.802742074 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059279 0.000000 14883.176526 14889.235805 :RTO002: 2 27.390132 0.000000 31233.444474 31260.834607 :RTO003: 3 71.053651 0.000000 1081.934602 1152.988254 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231440 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780727 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278310 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344950 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230843 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014522 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004051 :DIS : CHARGE DISTANCE ( 0.0014522 for atom 1 spin 1) 0.0006627 :BIG check (qbig,qrms,qtot) 0.484D-03 0.618D-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 5.42126 DISTAN 0.0001966 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0004558 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 0.9468 Expected 0.1839 Next 0.1921 All 0.9525 :INFO : Bounds 0.558D-01 0.200D+00 0.520D+00 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 4.763 RED 0.947 PRED 0.184 NEXT 0.192 :INFO : DMIXM and Projections 0.558D-01 0.192D+00 :DIRP : |BROYD|= 0.202D-03 |PRATT|= 0.223D-03 ANGLE= 63.1 DEGREES :DIRB : |BROYD|= 0.795D-03 |PRATT|= 0.127D-02 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278254 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230840 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785099 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431010 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.572 0.000 0.000 14.572 partial forces :FOR003: 3.ATOM 88.063 0.000 0.000 -88.063 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.572 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.063 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.572000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.063000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE465:465. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42236E+00 :EFG001: EFG = 0.26247 *10**21 V / m**2 V20 TOT/SRF= 0.22731 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13124 0.00000 0.00000 -0.13124 0.00000 0.00000 0.00000 -0.13124 0.00000 0.00000 -0.13124 0.00000 0.00000 0.00000 0.26247 0.00000 0.00000 0.26247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.19502 *10**21 V / m**2 V20 TOT/SRF= -1.90095 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09751 0.00000 0.00000 1.09751 0.00000 0.00000 0.00000 1.09751 0.00000 0.00000 1.09751 0.00000 0.00000 0.00000 -2.19502 0.00000 0.00000 -2.19502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43295E+00 :EFG003: EFG = -1.12336 *10**21 V / m**2 V20 TOT/SRF= -0.97286 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56168 0.00000 0.00000 0.56168 0.00000 0.00000 0.00000 0.56168 0.00000 0.00000 0.56168 0.00000 0.00000 0.00000 -1.12336 0.00000 0.00000 -1.12336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 95.259 0.000 0.000 95.259 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.469 0.000 0.000 -132.469 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118266E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118266E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225436E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225436E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881301E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881301E-02 :DEN : DENSITY INTEGRALS = -6085.452102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52181 -0.45912 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02754 0.52181 -0.54935 v5,v5c,v5x -1.21381 -0.45912 -0.75469 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991250 -5.0990903 -3.4996714 -3.4996714 -3.4935721 :EIG00006: -3.4935721 -3.4921701 -3.4908340 -2.6568966 -2.6568966 :EIG00011: -2.6566776 -2.6566776 -2.6543808 -2.6540876 -1.2935552 :EIG00016: -1.2933708 -1.2928768 -1.2926049 -1.2923497 -1.2923497 :EIG00021: -1.2920049 -1.2920049 -1.2914300 -1.2913736 -0.3412301 :EIG00026: -0.1913845 0.0510871 0.1605776 0.2197162 0.2197162 :EIG00031: 0.2367508 0.3188001 0.3268721 0.3268721 0.3348662 :EIG00036: 0.3939412 0.4072885 0.4072885 0.4360748 0.5387259 :EIG00041: 0.6562280 0.6798203 0.6798203 0.7232751 0.7357534 :EIG00046: 0.8017232 0.8206832 0.8206832 0.9997894 1.0036740 :EIG00051: 1.0964492 1.1740453 1.1740453 1.2266101 1.2309554 :EIG00056: 1.3162363 1.3192226 1.3192226 1.5213182 1.5213182 :EIG00061: 1.5233395 1.5233395 1.5713244 1.6142010 1.6515326 :EIG00066: 1.6515326 1.6727202 1.7212864 1.7272656 1.8539802 :EIG00071: 1.9641406 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181925 0.244107 2.00000000 :BAN00031: 31 0.222326 0.268970 2.00000000 :BAN00032: 32 0.235830 0.334318 2.00000000 :BAN00033: 33 0.265536 0.334318 2.00000000 :BAN00034: 34 0.273620 0.348309 2.00000000 :BAN00035: 35 0.288027 0.376508 2.00000000 :BAN00036: 36 0.299071 0.393945 1.93049180 :BAN00037: 37 0.338890 0.422948 1.89569298 :BAN00038: 38 0.339355 0.429679 1.86906219 :BAN00039: 39 0.369614 0.524389 0.19867653 :BAN00040: 40 0.370178 0.554730 0.10606280 :BAN00041: 41 0.440095 0.662202 0.00000000 :BAN00042: 42 0.440133 0.679849 0.00000000 :BAN00043: 43 0.601638 0.820759 0.00000000 :BAN00044: 44 0.605835 0.839697 0.00000000 :BAN00045: 45 0.631743 0.911801 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88793 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235404 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2513 0.0254 2.1568 4.3518 0.0000 1.3159 1.2575 1.2108 2.4671 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2516 6.0951 -3.4387 0.0150 -0.5042 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4135 0.2128 6.2363 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.109462 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124342 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3881 0.7451 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6299 -0.2165 0.0774 -0.2021 9.9194 -1.2921 0.0002 -2.0293 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3725 0.1366 1.0558 0.2171 0.0580 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.182513 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878081 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7837 6.0411 -2.6363 0.0086 -0.2623 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2392 0.1901 0.3355 0.2218 0.0987 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.115548 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305956492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3365336034 = 26.1840027387 sum_i Sigma_oo(i)*n(i)/2= 81.9826783701 *n/2= 81.9786393862 :EORB -0.682377023778 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396472887 Ry :2S 001: 2S -59.323039290 Ry :2PP001: 2P* -51.025039285 Ry :2P 001: 2P -50.107634105 Ry :3S 001: 3S -5.989054213 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 80.579 0.000 0.000 -80.579 :1S 002: 1S -804.518861140 Ry :2S 002: 2S -99.917697961 Ry :2PP002: 2P* -88.776004058 Ry :2P 002: 2P -86.433472187 Ry :3S 002: 3S -11.515607310 Ry :3PP002: 3P* -7.843139148 Ry :3P 002: 3P -7.528891299 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.300 0.000 0.000 44.300 :1S 003: 1S -91.802733108 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059199 0.000000 14883.176464 14889.235663 :RTO002: 2 27.390095 0.000000 31233.444216 31260.834311 :RTO003: 3 71.053606 0.000000 1081.934595 1152.988201 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242791 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231394 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780814 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278254 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230840 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785099 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004006 :DIS : CHARGE DISTANCE ( 0.0013840 for atom 1 spin 1) 0.0006365 :BIG check (qbig,qrms,qtot) 0.461D-03 0.590D-03 0.637D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42128 DISTAN 0.0001897 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0004357 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 0.9605 Expected 0.1921 Next 0.2014 All 0.9563 :INFO : Bounds 0.584D-01 0.200D+00 0.496D+00 0.584D-01 :DIRM : MEMORY 8/8 RESCALE 4.788 RED 0.960 PRED 0.192 NEXT 0.201 :INFO : DMIXM and Projections 0.584D-01 0.201D+00 :DIRP : |BROYD|= 0.282D-04 |PRATT|= 0.226D-03 ANGLE= 104.4 DEGREES :DIRB : |BROYD|= 0.898D-04 |PRATT|= 0.127D-02 ANGLE= 135.6 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344932 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230838 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785090 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431010 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.680 0.000 0.000 14.680 partial forces :FOR003: 3.ATOM 88.169 0.000 0.000 -88.169 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.680 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.169 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.680000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.169000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE466:466. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42235E+00 :EFG001: EFG = 0.26271 *10**21 V / m**2 V20 TOT/SRF= 0.22752 0.02230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13136 0.00000 0.00000 -0.13136 0.00000 0.00000 0.00000 -0.13136 0.00000 0.00000 -0.13136 0.00000 0.00000 0.00000 0.26271 0.00000 0.00000 0.26271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24280E+00 :EFG002: EFG = -2.19536 *10**21 V / m**2 V20 TOT/SRF= -1.90124 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09768 0.00000 0.00000 1.09768 0.00000 0.00000 0.00000 1.09768 0.00000 0.00000 1.09768 0.00000 0.00000 0.00000 -2.19536 0.00000 0.00000 -2.19536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43295E+00 :EFG003: EFG = -1.12334 *10**21 V / m**2 V20 TOT/SRF= -0.97284 -0.02396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56167 0.00000 0.00000 0.56167 0.00000 0.00000 0.00000 0.56167 0.00000 0.00000 0.56167 0.00000 0.00000 0.00000 -1.12334 0.00000 0.00000 -1.12334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 95.211 0.000 0.000 95.211 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.449 0.000 0.000 -132.449 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118294E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3118294E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225383E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3225383E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881283E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1881283E-02 :DEN : DENSITY INTEGRALS = -6085.452044 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52181 -0.45912 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02753 0.52181 -0.54935 v5,v5c,v5x -1.21382 -0.45912 -0.75469 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69816 -0.69707 v5,v5c,v5x 0.00109 0.69816 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991247 -5.0990899 -3.4996716 -3.4996716 -3.4935723 :EIG00006: -3.4935723 -3.4921719 -3.4908358 -2.6568963 -2.6568963 :EIG00011: -2.6566772 -2.6566772 -2.6543806 -2.6540873 -1.2935552 :EIG00016: -1.2933708 -1.2928769 -1.2926050 -1.2923497 -1.2923497 :EIG00021: -1.2920049 -1.2920049 -1.2914300 -1.2913736 -0.3412305 :EIG00026: -0.1913847 0.0510871 0.1605768 0.2197152 0.2197152 :EIG00031: 0.2367505 0.3187993 0.3268713 0.3268713 0.3348651 :EIG00036: 0.3939410 0.4072879 0.4072879 0.4360748 0.5387265 :EIG00041: 0.6562278 0.6798202 0.6798202 0.7232752 0.7357530 :EIG00046: 0.8017231 0.8206837 0.8206837 0.9997894 1.0036743 :EIG00051: 1.0964495 1.1740449 1.1740449 1.2266108 1.2309558 :EIG00056: 1.3162363 1.3192226 1.3192226 1.5213182 1.5213182 :EIG00061: 1.5233402 1.5233402 1.5713246 1.6142000 1.6515327 :EIG00066: 1.6515327 1.6727204 1.7212864 1.7272648 1.8539805 :EIG00071: 1.9641409 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181924 0.244106 2.00000000 :BAN00031: 31 0.222326 0.268969 2.00000000 :BAN00032: 32 0.235829 0.334317 2.00000000 :BAN00033: 33 0.265536 0.334317 2.00000000 :BAN00034: 34 0.273620 0.348307 2.00000000 :BAN00035: 35 0.288027 0.376507 2.00000000 :BAN00036: 36 0.299071 0.393945 1.93049554 :BAN00037: 37 0.338889 0.422947 1.89569846 :BAN00038: 38 0.339355 0.429678 1.86906827 :BAN00039: 39 0.369612 0.524389 0.19868283 :BAN00040: 40 0.370177 0.554730 0.10606459 :BAN00041: 41 0.440095 0.662202 0.00000000 :BAN00042: 42 0.440133 0.679849 0.00000000 :BAN00043: 43 0.601638 0.820759 0.00000000 :BAN00044: 44 0.605835 0.839697 0.00000000 :BAN00045: 45 0.631744 0.911800 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88793 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235412 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2513 0.0254 2.1568 4.3518 0.0000 1.3159 1.2575 1.2108 2.4671 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2516 6.0951 -3.4387 0.0150 -0.5042 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4135 0.2128 6.2363 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.108950 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124340 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3881 0.7451 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6299 -0.2165 0.0774 -0.2021 9.9194 -1.2921 0.0002 -2.0293 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3725 0.1366 1.0558 0.2171 0.0580 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.182519 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878079 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3767 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7837 6.0411 -2.6363 0.0086 -0.2623 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2392 0.1901 0.3355 0.2218 0.0986 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.115541 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305975443 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3365336034 = 26.1840027387 sum_i Sigma_oo(i)*n(i)/2= 81.9826783701 *n/2= 81.9786393862 :EORB -0.682377023778 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396475938 Ry :2S 001: 2S -59.323040798 Ry :2PP001: 2P* -51.025040989 Ry :2P 001: 2P -50.107635792 Ry :3S 001: 3S -5.989054887 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 80.547 0.000 0.000 -80.547 :1S 002: 1S -804.518861216 Ry :2S 002: 2S -99.917697928 Ry :2PP002: 2P* -88.776004038 Ry :2P 002: 2P -86.433472166 Ry :3S 002: 3S -11.515607276 Ry :3PP002: 3P* -7.843139120 Ry :3P 002: 3P -7.528891275 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.295 0.000 0.000 44.295 :1S 003: 1S -91.802733101 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059207 0.000000 14883.176516 14889.235724 :RTO002: 2 27.390096 0.000000 31233.444269 31260.834364 :RTO003: 3 71.053590 0.000000 1081.934593 1152.988183 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347822 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231382 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780789 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2344932 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230838 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785090 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013864 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001249 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004020 :DIS : CHARGE DISTANCE ( 0.0013864 for atom 1 spin 1) 0.0006378 :BIG check (qbig,qrms,qtot) 0.462D-03 0.592D-03 0.638D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42127 DISTAN 0.0001904 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0004371 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 1.0034 Expected 0.2014 Next 0.0318 All 1.0031 :INFO : Bounds 0.582D-01 0.200D+00 0.315D+01 0.582D-01 :DIRM : MEMORY 8/8 RESCALE 4.819 RED 1.003 PRED 0.201 NEXT 0.032 :INFO : DMIXM and Projections 0.582D-01 0.318D-01 :DIRP : |BROYD|= 0.213D-02 |PRATT|= 0.228D-03 ANGLE= 95.2 DEGREES :DIRB : |BROYD|= 0.441D-02 |PRATT|= 0.127D-02 ANGLE= 119.8 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346110 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230396 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783982 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.664 0.000 0.000 14.664 partial forces :FOR003: 3.ATOM 88.154 0.000 0.000 -88.154 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.664 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.154 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.664000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.154000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE467:467. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42229E+00 :EFG001: EFG = 0.27752 *10**21 V / m**2 V20 TOT/SRF= 0.24034 0.02210 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13876 0.00000 0.00000 -0.13876 0.00000 0.00000 0.00000 -0.13876 0.00000 0.00000 -0.13876 0.00000 0.00000 0.00000 0.27752 0.00000 0.00000 0.27752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24278E+00 :EFG002: EFG = -2.21347 *10**21 V / m**2 V20 TOT/SRF= -1.91692 -0.01064 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10673 0.00000 0.00000 1.10673 0.00000 0.00000 0.00000 1.10673 0.00000 0.00000 1.10673 0.00000 0.00000 0.00000 -2.21347 0.00000 0.00000 -2.21347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12187 *10**21 V / m**2 V20 TOT/SRF= -0.97157 -0.02377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56093 0.00000 0.00000 0.56093 0.00000 0.00000 0.00000 0.56093 0.00000 0.00000 0.56093 0.00000 0.00000 0.00000 -1.12187 0.00000 0.00000 -1.12187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 93.458 0.000 0.000 93.458 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.150 0.000 0.000 -131.150 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119080E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3119080E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3223542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879841E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879841E-02 :DEN : DENSITY INTEGRALS = -6085.449975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52191 -0.45923 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02744 0.52191 -0.54935 v5,v5c,v5x -1.21392 -0.45923 -0.75469 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69814 -0.69704 v5,v5c,v5x 0.00109 0.69814 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991162 -5.0990814 -3.4996371 -3.4996371 -3.4935373 :EIG00006: -3.4935373 -3.4922056 -3.4908695 -2.6568820 -2.6568820 :EIG00011: -2.6566629 -2.6566629 -2.6543780 -2.6540848 -1.2935604 :EIG00016: -1.2933760 -1.2928841 -1.2926123 -1.2923551 -1.2923551 :EIG00021: -1.2920102 -1.2920102 -1.2914354 -1.2913790 -0.3412478 :EIG00026: -0.1913919 0.0510852 0.1605561 0.2197003 0.2197003 :EIG00031: 0.2367642 0.3188002 0.3268623 0.3268623 0.3348599 :EIG00036: 0.3939682 0.4072758 0.4072758 0.4361157 0.5387419 :EIG00041: 0.6562065 0.6798304 0.6798304 0.7232940 0.7357464 :EIG00046: 0.8017369 0.8207019 0.8207019 0.9997883 1.0036757 :EIG00051: 1.0964690 1.1740265 1.1740265 1.2266443 1.2309580 :EIG00056: 1.3162368 1.3192276 1.3192276 1.5213100 1.5213100 :EIG00061: 1.5233682 1.5233682 1.5713264 1.6141517 1.6515372 :EIG00066: 1.6515372 1.6727398 1.7212913 1.7272283 1.8539853 :EIG00071: 1.9641693 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181893 0.244103 2.00000000 :BAN00031: 31 0.222322 0.268966 2.00000000 :BAN00032: 32 0.235796 0.334306 2.00000000 :BAN00033: 33 0.265513 0.334306 2.00000000 :BAN00034: 34 0.273614 0.348298 2.00000000 :BAN00035: 35 0.288024 0.376490 2.00000000 :BAN00036: 36 0.299087 0.393972 1.93051747 :BAN00037: 37 0.338883 0.422927 1.89566736 :BAN00038: 38 0.339355 0.429654 1.86899262 :BAN00039: 39 0.369604 0.524397 0.19873780 :BAN00040: 40 0.370168 0.554735 0.10608474 :BAN00041: 41 0.440114 0.662183 0.00000000 :BAN00042: 42 0.440152 0.679859 0.00000000 :BAN00043: 43 0.601648 0.820777 0.00000000 :BAN00044: 44 0.605847 0.839699 0.00000000 :BAN00045: 45 0.631774 0.911796 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88794 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235442 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2513 0.0254 2.1568 4.3519 0.0000 1.3160 1.2573 1.2106 2.4673 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2516 6.0952 -3.4387 0.0150 -0.5042 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4136 0.2128 6.2363 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.088217 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124365 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9774 0.0093 0.3881 0.7451 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6299 -0.2165 0.0774 -0.2021 9.9194 -1.2921 0.0002 -2.0290 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3725 0.1366 1.0558 0.2171 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.184174 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878039 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3766 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0411 -2.6362 0.0086 -0.2624 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2392 0.1901 0.3355 0.2218 0.0986 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.115203 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305916486 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3365336034 = 26.1840027387 sum_i Sigma_oo(i)*n(i)/2= 81.9826783701 *n/2= 81.9786393862 :EORB -0.682377023778 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396652550 Ry :2S 001: 2S -59.323105871 Ry :2PP001: 2P* -51.025120762 Ry :2P 001: 2P -50.107714259 Ry :3S 001: 3S -5.989040538 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 79.357 0.000 0.000 -79.357 :1S 002: 1S -804.518896650 Ry :2S 002: 2S -99.917712679 Ry :2PP002: 2P* -88.776021594 Ry :2P 002: 2P -86.433489379 Ry :3S 002: 3S -11.515611428 Ry :3PP002: 3P* -7.843143813 Ry :3P 002: 3P -7.528896035 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.960 0.000 0.000 43.960 :1S 003: 1S -91.802681604 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059482 0.000000 14883.181267 14889.240749 :RTO002: 2 27.390536 0.000000 31233.448902 31260.839438 :RTO003: 3 71.053039 0.000000 1081.934281 1152.987320 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231630 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346110 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230396 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783982 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015885 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002018 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003180 :DIS : CHARGE DISTANCE ( 0.0015885 for atom 1 spin 1) 0.0007028 :BIG check (qbig,qrms,qtot) 0.530D-03 0.666D-03 0.703D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42112 DISTAN 0.0002377 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005107 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 1.2092 Expected 0.0318 Next 0.0227 All 1.1712 :INFO : Bounds 0.497D-01 0.200D+00 0.441D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.835 RED 1.209 PRED 0.032 NEXT 0.023 :INFO : DMIXM and Projections 0.497D-01 0.227D-01 :DIRP : |BROYD|= 0.288D-03 |PRATT|= 0.244D-03 ANGLE= 106.1 DEGREES :DIRB : |BROYD|= 0.721D-03 |PRATT|= 0.127D-02 ANGLE= 119.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279470 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346005 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230343 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.101 0.000 0.000 14.101 partial forces :FOR003: 3.ATOM 87.190 0.000 0.000 -87.190 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.101 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.190 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.101000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.190000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE468:468. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42229E+00 :EFG001: EFG = 0.27675 *10**21 V / m**2 V20 TOT/SRF= 0.23967 0.02211 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13837 0.00000 0.00000 -0.13837 0.00000 0.00000 0.00000 -0.13837 0.00000 0.00000 -0.13837 0.00000 0.00000 0.00000 0.27675 0.00000 0.00000 0.27675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24277E+00 :EFG002: EFG = -2.21746 *10**21 V / m**2 V20 TOT/SRF= -1.92038 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.10873 0.00000 0.00000 1.10873 0.00000 0.00000 0.00000 1.10873 0.00000 0.00000 1.10873 0.00000 0.00000 0.00000 -2.21746 0.00000 0.00000 -2.21746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43296E+00 :EFG003: EFG = -1.12152 *10**21 V / m**2 V20 TOT/SRF= -0.97127 -0.02377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56076 0.00000 0.00000 0.56076 0.00000 0.00000 0.00000 0.56076 0.00000 0.00000 0.56076 0.00000 0.00000 0.00000 -1.12152 0.00000 0.00000 -1.12152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 93.240 0.000 0.000 93.240 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 131.109 0.000 0.000 -131.109 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120056E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3120056E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3222771E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879791E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1879791E-02 :DEN : DENSITY INTEGRALS = -6085.449563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52192 -0.45924 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02743 0.52192 -0.54935 v5,v5c,v5x -1.21393 -0.45924 -0.75469 :VZERY:v0,v0c,v0x -0.70623 0.00000 -0.70623 v5,v5c,v5x -0.70623 0.00000 -0.70623 :VZERX:v0,v0c,v0x 0.00109 0.69814 -0.69704 v5,v5c,v5x 0.00109 0.69814 -0.69704 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991133 -5.0990785 -3.4996376 -3.4996376 -3.4935378 :EIG00006: -3.4935378 -3.4922106 -3.4908745 -2.6568791 -2.6568791 :EIG00011: -2.6566600 -2.6566600 -2.6543751 -2.6540819 -1.2935625 :EIG00016: -1.2933781 -1.2928864 -1.2926145 -1.2923549 -1.2923549 :EIG00021: -1.2920101 -1.2920101 -1.2914345 -1.2913781 -0.3412483 :EIG00026: -0.1913935 0.0510890 0.1605572 0.2196981 0.2196981 :EIG00031: 0.2367659 0.3187990 0.3268605 0.3268605 0.3348570 :EIG00036: 0.3939685 0.4072748 0.4072748 0.4361173 0.5387458 :EIG00041: 0.6562063 0.6798285 0.6798285 0.7232940 0.7357454 :EIG00046: 0.8017347 0.8207067 0.8207067 0.9997894 1.0036787 :EIG00051: 1.0964720 1.1740267 1.1740267 1.2266461 1.2309607 :EIG00056: 1.3162358 1.3192276 1.3192276 1.5213113 1.5213113 :EIG00061: 1.5233733 1.5233733 1.5713283 1.6141516 1.6515384 :EIG00066: 1.6515384 1.6727401 1.7212930 1.7272273 1.8539887 :EIG00071: 1.9641712 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181893 0.244103 2.00000000 :BAN00031: 31 0.222320 0.268966 2.00000000 :BAN00032: 32 0.235796 0.334304 2.00000000 :BAN00033: 33 0.265514 0.334304 2.00000000 :BAN00034: 34 0.273614 0.348295 2.00000000 :BAN00035: 35 0.288024 0.376489 2.00000000 :BAN00036: 36 0.299090 0.393973 1.93052019 :BAN00037: 37 0.338882 0.422926 1.89566913 :BAN00038: 38 0.339355 0.429653 1.86899255 :BAN00039: 39 0.369601 0.524397 0.19874896 :BAN00040: 40 0.370166 0.554737 0.10608334 :BAN00041: 41 0.440114 0.662183 0.00000000 :BAN00042: 42 0.440152 0.679857 0.00000000 :BAN00043: 43 0.601648 0.820778 0.00000000 :BAN00044: 44 0.605848 0.839700 0.00000000 :BAN00045: 45 0.631778 0.911797 0.00000000 Energy to separate low and high energystates: -0.00629 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88794 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235457 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5087 6.2513 0.0254 2.1568 4.3519 0.0000 1.3160 1.2573 1.2106 2.4674 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1616 -0.2516 6.0952 -3.4387 0.0150 -0.5042 0.0044 -0.6608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4136 0.2128 6.2363 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.086716 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9774 0.0093 0.3881 0.7451 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6299 -0.2165 0.0774 -0.2021 9.9194 -1.2921 0.0002 -2.0290 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3725 0.1366 1.0559 0.2171 0.0580 0.3047 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.183820 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878033 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3766 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7838 6.0411 -2.6362 0.0086 -0.2624 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2392 0.1901 0.3355 0.2218 0.0986 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.115172 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305917726 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3365336034 = 26.1840027387 sum_i Sigma_oo(i)*n(i)/2= 81.9826783701 *n/2= 81.9786393862 :EORB -0.682377023778 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396688073 Ry :2S 001: 2S -59.323125239 Ry :2PP001: 2P* -51.025142298 Ry :2P 001: 2P -50.107735602 Ry :3S 001: 3S -5.989042708 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 79.197 0.000 0.000 -79.197 :1S 002: 1S -804.518892855 Ry :2S 002: 2S -99.917710067 Ry :2PP002: 2P* -88.776018753 Ry :2P 002: 2P -86.433486569 Ry :3S 002: 3S -11.515611672 Ry :3PP002: 3P* -7.843144128 Ry :3P 002: 3P -7.528896406 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 43.942 0.000 0.000 43.942 :1S 003: 1S -91.802677367 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.059457 0.000000 14883.182043 14889.241500 :RTO002: 2 27.390624 0.000000 31233.449536 31260.840160 :RTO003: 3 71.052906 0.000000 1081.934243 1152.987149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242145 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2348268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231679 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8780325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279470 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346005 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230343 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015902 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002133 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003164 :DIS : CHARGE DISTANCE ( 0.0015902 for atom 1 spin 1) 0.0007066 :BIG check (qbig,qrms,qtot) 0.530D-03 0.668D-03 0.707D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42105 DISTAN 0.0002424 :CHARG: CLM CHARGE TOTAL 3.35140 DISTAN 0.0005164 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.510D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 1.0155 Expected 0.0227 Next 0.2169 All 1.0115 :INFO : Bounds 0.491D-01 0.200D+00 0.461D+00 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 5.099 RED 1.015 PRED 0.023 NEXT 0.217 :INFO : DMIXM and Projections 0.491D-01 0.217D+00 :DIRP : |BROYD|= 0.542D-02 |PRATT|= 0.259D-03 ANGLE= 39.3 DEGREES :DIRB : |BROYD|= 0.197D-01 |PRATT|= 0.128D-02 ANGLE= 26.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345805 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784936 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.431019 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 14.043 0.000 0.000 14.043 partial forces :FOR003: 3.ATOM 87.167 0.000 0.000 -87.167 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 14.043 partial forces :FCA003: 3.ATOM 0.000 0.000 -87.167 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 14.043000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -87.167000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE469:469. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.21490 *10**21 V / m**2 V20 TOT/SRF= 0.18611 0.02261 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10745 0.00000 0.00000 -0.10745 0.00000 0.00000 0.00000 -0.10745 0.00000 0.00000 -0.10745 0.00000 0.00000 0.00000 0.21490 0.00000 0.00000 0.21490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24282E+00 :EFG002: EFG = -2.16427 *10**21 V / m**2 V20 TOT/SRF= -1.87431 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08213 0.00000 0.00000 1.08213 0.00000 0.00000 0.00000 1.08213 0.00000 0.00000 1.08213 0.00000 0.00000 0.00000 -2.16427 0.00000 0.00000 -2.16427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43285E+00 :EFG003: EFG = -1.12335 *10**21 V / m**2 V20 TOT/SRF= -0.97285 -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 0.56168 0.00000 0.00000 0.56168 0.00000 0.00000 0.00000 0.56168 0.00000 0.00000 0.56168 0.00000 0.00000 0.00000 -1.12335 0.00000 0.00000 -1.12335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.835 0.000 0.000 100.835 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.524 0.000 0.000 -134.524 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124483E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124483E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232149E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232149E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883491E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883491E-02 :DEN : DENSITY INTEGRALS = -6085.446350 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52149 -0.45889 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02781 0.52149 -0.54930 v5,v5c,v5x -1.21365 -0.45889 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69817 -0.69710 v5,v5c,v5x 0.00107 0.69817 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991632 -5.0991285 -3.4998478 -3.4998478 -3.4937506 :EIG00006: -3.4937506 -3.4920033 -3.4906673 -2.6569326 -2.6569326 :EIG00011: -2.6567134 -2.6567134 -2.6544040 -2.6541107 -1.2935313 :EIG00016: -1.2933470 -1.2928524 -1.2925805 -1.2923258 -1.2923258 :EIG00021: -1.2919809 -1.2919809 -1.2914068 -1.2913504 -0.3411690 :EIG00026: -0.1913524 0.0510925 0.1606098 0.2197972 0.2197972 :EIG00031: 0.2366660 0.3188676 0.3269302 0.3269302 0.3349690 :EIG00036: 0.3938076 0.4073336 0.4073336 0.4358856 0.5386560 :EIG00041: 0.6562620 0.6797937 0.6797937 0.7232483 0.7357270 :EIG00046: 0.8017410 0.8206263 0.8206263 0.9997872 1.0036297 :EIG00051: 1.0964359 1.1741010 1.1741010 1.2265028 1.2309063 :EIG00056: 1.3162366 1.3192056 1.3192056 1.5213260 1.5213260 :EIG00061: 1.5232611 1.5232611 1.5713051 1.6143251 1.6514989 :EIG00066: 1.6514989 1.6727062 1.7212445 1.7273720 1.8539490 :EIG00071: 1.9640933 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181994 0.244139 2.00000000 :BAN00031: 31 0.222368 0.269001 2.00000000 :BAN00032: 32 0.235924 0.334386 2.00000000 :BAN00033: 33 0.265609 0.334386 2.00000000 :BAN00034: 34 0.273658 0.348391 2.00000000 :BAN00035: 35 0.288058 0.376598 2.00000000 :BAN00036: 36 0.299026 0.393812 1.93041940 :BAN00037: 37 0.338924 0.423014 1.89591568 :BAN00038: 38 0.339352 0.429758 1.86951339 :BAN00039: 39 0.369672 0.524374 0.19818485 :BAN00040: 40 0.370235 0.554700 0.10596668 :BAN00041: 41 0.440049 0.662228 0.00000000 :BAN00042: 42 0.440088 0.679822 0.00000000 :BAN00043: 43 0.601595 0.820705 0.00000000 :BAN00044: 44 0.605784 0.839678 0.00000000 :BAN00045: 45 0.631651 0.911813 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88788 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48219 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235189 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5085 6.2514 0.0254 2.1568 4.3517 0.0000 1.3152 1.2585 1.2116 2.4661 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1615 -0.2515 6.0950 -3.4388 0.0150 -0.5042 0.0044 -0.6609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2823 0.1783 0.4134 0.2129 6.2364 0.3250 0.0210 0.2628 :VZZ001: EFG INSIDE SPHERE 1 = 0.213449 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124294 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3881 0.7451 0.0000 1.9973 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6299 -0.2164 0.0774 -0.2020 9.9194 -1.2921 0.0002 -2.0302 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3724 0.1367 1.0558 0.2171 0.0580 0.3048 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.180919 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878279 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1460 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1375 -4.7837 6.0411 -2.6363 0.0086 -0.2623 0.0015 -0.4345 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2393 0.1901 0.3356 0.2218 0.0987 0.2561 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.115960 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306090730 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3365336034 = 26.1840027387 sum_i Sigma_oo(i)*n(i)/2= 81.9826783701 *n/2= 81.9786393862 :EORB -0.682377023778 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396851735 Ry :2S 001: 2S -59.323390959 Ry :2PP001: 2P* -51.025398766 Ry :2P 001: 2P -50.107992808 Ry :3S 001: 3S -5.989135381 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.522 0.000 0.000 -84.522 :1S 002: 1S -804.518792155 Ry :2S 002: 2S -99.917638837 Ry :2PP002: 2P* -88.775942578 Ry :2P 002: 2P -86.433410993 Ry :3S 002: 3S -11.515582581 Ry :3PP002: 3P* -7.843114651 Ry :3P 002: 3P -7.528867351 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.945 0.000 0.000 44.945 :1S 003: 1S -91.802651344 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057468 0.000000 14883.182770 14889.240238 :RTO002: 2 27.389837 0.000000 31233.444218 31260.834055 :RTO003: 3 71.054981 0.000000 1081.934247 1152.989228 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244091 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782786 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345805 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784936 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001141 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002261 :DIS : CHARGE DISTANCE ( 0.0002261 for atom 3 spin 1) 0.0001659 :BIG check (qbig,qrms,qtot) 0.754D-04 0.122D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42151 DISTAN 0.0001157 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000949 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 0.3615 Expected 0.2169 Next 0.9906 All 0.2012 :INFO : Bounds 0.983D-01 0.200D+00 0.101D+00 0.983D-01 :DIRM : MEMORY 8/8 RESCALE 4.669 RED 0.362 PRED 0.217 NEXT 0.991 :INFO : DMIXM and Projections 0.983D-01 0.991D+00 :DIRP : |BROYD|= 0.346D-03 |PRATT|= 0.226D-03 ANGLE= 30.1 DEGREES :DIRB : |BROYD|= 0.713D-03 |PRATT|= 0.512D-03 ANGLE= 35.4 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278185 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784608 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.430983 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.313 0.000 0.000 16.313 partial forces :FOR003: 3.ATOM 89.579 0.000 0.000 -89.579 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.313 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.579 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.313000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.579000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE470:470. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42262E+00 :EFG001: EFG = 0.21848 *10**21 V / m**2 V20 TOT/SRF= 0.18921 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.10924 0.00000 0.00000 -0.10924 0.00000 0.00000 0.00000 -0.10924 0.00000 0.00000 -0.10924 0.00000 0.00000 0.00000 0.21848 0.00000 0.00000 0.21848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.16527 *10**21 V / m**2 V20 TOT/SRF= -1.87518 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08263 0.00000 0.00000 1.08263 0.00000 0.00000 0.00000 1.08263 0.00000 0.00000 1.08263 0.00000 0.00000 0.00000 -2.16527 0.00000 0.00000 -2.16527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12312 *10**21 V / m**2 V20 TOT/SRF= -0.97265 -0.02414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 -1.12312 0.00000 0.00000 -1.12312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.820 0.000 0.000 100.820 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.322 0.000 0.000 -134.322 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124433E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124433E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232564E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883211E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883211E-02 :DEN : DENSITY INTEGRALS = -6085.445537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52149 -0.45892 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02780 0.52149 -0.54929 v5,v5c,v5x -1.21368 -0.45892 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69817 -0.69710 v5,v5c,v5x 0.00107 0.69817 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991733 -5.0991386 -3.4998524 -3.4998524 -3.4937552 :EIG00006: -3.4937552 -3.4920112 -3.4906752 -2.6569413 -2.6569413 :EIG00011: -2.6567222 -2.6567222 -2.6544159 -2.6541226 -1.2935280 :EIG00016: -1.2933436 -1.2928494 -1.2925775 -1.2923249 -1.2923249 :EIG00021: -1.2919800 -1.2919800 -1.2914069 -1.2913505 -0.3411692 :EIG00026: -0.1913484 0.0510876 0.1606000 0.2197937 0.2197937 :EIG00031: 0.2366580 0.3188646 0.3269281 0.3269281 0.3349665 :EIG00036: 0.3938024 0.4073307 0.4073307 0.4358805 0.5386553 :EIG00041: 0.6562596 0.6797980 0.6797980 0.7232508 0.7357240 :EIG00046: 0.8017480 0.8206242 0.8206242 0.9997854 1.0036243 :EIG00051: 1.0964360 1.1740979 1.1740979 1.2265082 1.2309039 :EIG00056: 1.3162404 1.3192077 1.3192077 1.5213233 1.5213233 :EIG00061: 1.5232613 1.5232613 1.5713037 1.6143160 1.6514976 :EIG00066: 1.6514976 1.6727097 1.7212416 1.7273671 1.8539448 :EIG00071: 1.9640966 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181986 0.244135 2.00000000 :BAN00031: 31 0.222368 0.268995 2.00000000 :BAN00032: 32 0.235916 0.334383 2.00000000 :BAN00033: 33 0.265601 0.334383 2.00000000 :BAN00034: 34 0.273654 0.348386 2.00000000 :BAN00035: 35 0.288052 0.376594 2.00000000 :BAN00036: 36 0.299024 0.393807 1.93042330 :BAN00037: 37 0.338916 0.423011 1.89592835 :BAN00038: 38 0.339345 0.429754 1.86952851 :BAN00039: 39 0.369666 0.524373 0.19817169 :BAN00040: 40 0.370230 0.554698 0.10596502 :BAN00041: 41 0.440046 0.662226 0.00000000 :BAN00042: 42 0.440084 0.679826 0.00000000 :BAN00043: 43 0.601594 0.820707 0.00000000 :BAN00044: 44 0.605784 0.839678 0.00000000 :BAN00045: 45 0.631650 0.911812 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88787 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48196 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235951 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2523 0.0254 2.1567 4.3516 0.0000 1.3173 1.2605 1.2141 2.4604 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2511 6.0953 -3.4387 0.0151 -0.5027 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2809 0.1789 0.4131 0.2128 6.2372 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.367297 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2161 0.0765 -0.2026 9.9194 -1.2921 0.0002 -2.0332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1369 1.0566 0.2172 0.0579 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.176219 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878179 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0408 -2.6364 0.0087 -0.2618 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2406 0.1896 0.3358 0.2220 0.0986 0.2564 0.0131 0.2591 :VZZ003: EFG INSIDE SPHERE 3 = -1.117646 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.306028530 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3459347411 = 26.1853241067 sum_i Sigma_oo(i)*n(i)/2= 81.9912391212 *n/2= 82.0273501502 :EORB -0.68815543276 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396867678 Ry :2S 001: 2S -59.323399331 Ry :2PP001: 2P* -51.025408125 Ry :2P 001: 2P -50.108002079 Ry :3S 001: 3S -5.989140926 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.505 0.000 0.000 -84.505 :1S 002: 1S -804.518813720 Ry :2S 002: 2S -99.917651321 Ry :2PP002: 2P* -88.775956516 Ry :2P 002: 2P -86.433424749 Ry :3S 002: 3S -11.515581624 Ry :3PP002: 3P* -7.843113652 Ry :3P 002: 3P -7.528866173 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.902 0.000 0.000 44.902 :1S 003: 1S -91.802657985 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057339 0.000000 14883.183255 14889.240594 :RTO002: 2 27.390422 0.000000 31233.445087 31260.835509 :RTO003: 3 71.055455 0.000000 1081.934217 1152.989672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5233257 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2353215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1229716 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278185 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784608 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006802 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000975 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002881 :DIS : CHARGE DISTANCE ( 0.0006802 for atom 1 spin 1) 0.0003553 :BIG check (qbig,qrms,qtot) 0.227D-03 0.304D-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 5.42155 DISTAN 0.0001064 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002935 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 2.2817 Expected 0.9906 Next 0.2826 All 2.8003 :INFO : Bounds 0.491D-01 0.200D+00 0.354D+00 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 4.709 RED 2.282 PRED 0.991 NEXT 0.283 :INFO : DMIXM and Projections 0.491D-01 0.283D+00 :DIRP : |BROYD|= 0.596D-03 |PRATT|= 0.105D-03 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.719D-03 ANGLE= 54.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346528 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230140 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784306 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436428 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.315 0.000 0.000 16.315 partial forces :FOR003: 3.ATOM 89.420 0.000 0.000 -89.420 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.315 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.420 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.315000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.420000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE471:471. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42261E+00 :EFG001: EFG = 0.22409 *10**21 V / m**2 V20 TOT/SRF= 0.19407 0.02250 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11205 0.00000 0.00000 -0.11205 0.00000 0.00000 0.00000 -0.11205 0.00000 0.00000 -0.11205 0.00000 0.00000 0.00000 0.22409 0.00000 0.00000 0.22409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24282E+00 :EFG002: EFG = -2.16932 *10**21 V / m**2 V20 TOT/SRF= -1.87869 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08466 0.00000 0.00000 1.08466 0.00000 0.00000 0.00000 1.08466 0.00000 0.00000 1.08466 0.00000 0.00000 0.00000 -2.16932 0.00000 0.00000 -2.16932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12285 *10**21 V / m**2 V20 TOT/SRF= -0.97242 -0.02409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 0.56143 0.00000 0.00000 0.56143 0.00000 0.00000 0.00000 -1.12285 0.00000 0.00000 -1.12285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.462 0.000 0.000 100.462 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.962 0.000 0.000 -133.962 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124187E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124187E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232167E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232167E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882793E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882793E-02 :DEN : DENSITY INTEGRALS = -6085.446073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45894 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02778 0.52151 -0.54930 v5,v5c,v5x -1.21369 -0.45894 -0.75475 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69816 -0.69709 v5,v5c,v5x 0.00107 0.69816 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991730 -5.0991383 -3.4998207 -3.4998207 -3.4937232 :EIG00006: -3.4937232 -3.4920046 -3.4906686 -2.6569392 -2.6569392 :EIG00011: -2.6567201 -2.6567201 -2.6544172 -2.6541239 -1.2935296 :EIG00016: -1.2933453 -1.2928517 -1.2925798 -1.2923274 -1.2923274 :EIG00021: -1.2919825 -1.2919825 -1.2914096 -1.2913532 -0.3411736 :EIG00026: -0.1913501 0.0510871 0.1606045 0.2197999 0.2197999 :EIG00031: 0.2366788 0.3188754 0.3269352 0.3269352 0.3349779 :EIG00036: 0.3938300 0.4073338 0.4073338 0.4359130 0.5386566 :EIG00041: 0.6562530 0.6798053 0.6798053 0.7232587 0.7357295 :EIG00046: 0.8017529 0.8206281 0.8206281 0.9997864 1.0036250 :EIG00051: 1.0964428 1.1740935 1.1740935 1.2265164 1.2309022 :EIG00056: 1.3162400 1.3192096 1.3192096 1.5213210 1.5213210 :EIG00061: 1.5232674 1.5232674 1.5713034 1.6143042 1.6514998 :EIG00066: 1.6514998 1.6727160 1.7212475 1.7273574 1.8539448 :EIG00071: 1.9641062 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181983 0.244143 2.00000000 :BAN00031: 31 0.222374 0.269007 2.00000000 :BAN00032: 32 0.235912 0.334391 2.00000000 :BAN00033: 33 0.265602 0.334391 2.00000000 :BAN00034: 34 0.273663 0.348398 2.00000000 :BAN00035: 35 0.288065 0.376597 2.00000000 :BAN00036: 36 0.299033 0.393834 1.93042996 :BAN00037: 37 0.338931 0.423011 1.89589263 :BAN00038: 38 0.339362 0.429753 1.86947226 :BAN00039: 39 0.369679 0.524381 0.19821487 :BAN00040: 40 0.370243 0.554700 0.10599029 :BAN00041: 41 0.440065 0.662220 0.00000000 :BAN00042: 42 0.440103 0.679834 0.00000000 :BAN00043: 43 0.601601 0.820712 0.00000000 :BAN00044: 44 0.605791 0.839679 0.00000000 :BAN00045: 45 0.631663 0.911812 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88789 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48198 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235827 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2521 0.0254 2.1567 4.3516 0.0000 1.3173 1.2604 1.2140 2.4604 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2511 6.0953 -3.4386 0.0151 -0.5027 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2809 0.1789 0.4131 0.2128 6.2371 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.359850 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124215 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2161 0.0765 -0.2026 9.9194 -1.2921 0.0002 -2.0331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1369 1.0566 0.2172 0.0579 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.176776 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878194 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0408 -2.6364 0.0087 -0.2618 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2406 0.1896 0.3358 0.2220 0.0986 0.2564 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117598 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305581486 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3459347411 = 26.1853241067 sum_i Sigma_oo(i)*n(i)/2= 81.9912391212 *n/2= 82.0273501502 :EORB -0.68815543276 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396882103 Ry :2S 001: 2S -59.323386101 Ry :2PP001: 2P* -51.025398437 Ry :2P 001: 2P -50.107992078 Ry :3S 001: 3S -5.989116106 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.255 0.000 0.000 -84.255 :1S 002: 1S -804.518824160 Ry :2S 002: 2S -99.917655708 Ry :2PP002: 2P* -88.775961716 Ry :2P 002: 2P -86.433429850 Ry :3S 002: 3S -11.515583452 Ry :3PP002: 3P* -7.843115643 Ry :3P 002: 3P -7.528868194 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.808 0.000 0.000 44.808 :1S 003: 1S -91.802643191 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057416 0.000000 14883.184273 14889.241689 :RTO002: 2 27.390650 0.000000 31233.446221 31260.836870 :RTO003: 3 71.055414 0.000000 1081.934131 1152.989545 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5234626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351967 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230124 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8781942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278051 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346528 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230140 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784306 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004867 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000754 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002445 :DIS : CHARGE DISTANCE ( 0.0004867 for atom 1 spin 1) 0.0002688 :BIG check (qbig,qrms,qtot) 0.162D-03 0.224D-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 5.42153 DISTAN 0.0000972 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002592 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 0.8983 Expected 0.2826 Next 0.3156 All 0.8839 :INFO : Bounds 0.556D-01 0.200D+00 0.317D+00 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 4.742 RED 0.898 PRED 0.283 NEXT 0.316 :INFO : DMIXM and Projections 0.556D-01 0.316D+00 :DIRP : |BROYD|= 0.747D-04 |PRATT|= 0.109D-03 ANGLE= 59.6 DEGREES :DIRB : |BROYD|= 0.323D-03 |PRATT|= 0.719D-03 ANGLE= 53.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346580 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230108 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784307 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436397 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.207 0.000 0.000 16.207 partial forces :FOR003: 3.ATOM 89.154 0.000 0.000 -89.154 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.207 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.154 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.207000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.154000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE472:472. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42262E+00 :EFG001: EFG = 0.22510 *10**21 V / m**2 V20 TOT/SRF= 0.19495 0.02252 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11255 0.00000 0.00000 -0.11255 0.00000 0.00000 0.00000 -0.11255 0.00000 0.00000 -0.11255 0.00000 0.00000 0.00000 0.22510 0.00000 0.00000 0.22510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24282E+00 :EFG002: EFG = -2.16951 *10**21 V / m**2 V20 TOT/SRF= -1.87885 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08476 0.00000 0.00000 1.08476 0.00000 0.00000 0.00000 1.08476 0.00000 0.00000 1.08476 0.00000 0.00000 0.00000 -2.16951 0.00000 0.00000 -2.16951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12284 *10**21 V / m**2 V20 TOT/SRF= -0.97241 -0.02409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56142 0.00000 0.00000 0.56142 0.00000 0.00000 0.00000 0.56142 0.00000 0.00000 0.56142 0.00000 0.00000 0.00000 -1.12284 0.00000 0.00000 -1.12284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.617 0.000 0.000 100.617 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.017 0.000 0.000 -134.017 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124431E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232041E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3232041E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882847E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882847E-02 :DEN : DENSITY INTEGRALS = -6085.446285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52151 -0.45892 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02779 0.52151 -0.54930 v5,v5c,v5x -1.21368 -0.45892 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69816 -0.69709 v5,v5c,v5x 0.00107 0.69816 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991758 -5.0991410 -3.4998114 -3.4998114 -3.4937140 :EIG00006: -3.4937140 -3.4919997 -3.4906637 -2.6569421 -2.6569421 :EIG00011: -2.6567230 -2.6567230 -2.6544196 -2.6541263 -1.2935299 :EIG00016: -1.2933455 -1.2928519 -1.2925800 -1.2923269 -1.2923269 :EIG00021: -1.2919821 -1.2919821 -1.2914089 -1.2913525 -0.3411717 :EIG00026: -0.1913500 0.0510890 0.1606138 0.2198055 0.2198055 :EIG00031: 0.2366896 0.3188794 0.3269399 0.3269399 0.3349828 :EIG00036: 0.3938406 0.4073374 0.4073374 0.4359233 0.5386544 :EIG00041: 0.6562536 0.6798050 0.6798050 0.7232579 0.7357337 :EIG00046: 0.8017516 0.8206284 0.8206284 0.9997869 1.0036255 :EIG00051: 1.0964437 1.1740956 1.1740956 1.2265132 1.2309008 :EIG00056: 1.3162390 1.3192092 1.3192092 1.5213219 1.5213219 :EIG00061: 1.5232664 1.5232664 1.5713031 1.6143088 1.6514996 :EIG00066: 1.6514996 1.6727150 1.7212503 1.7273597 1.8539445 :EIG00071: 1.9641061 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181990 0.244149 2.00000000 :BAN00031: 31 0.222377 0.269014 2.00000000 :BAN00032: 32 0.235918 0.334397 2.00000000 :BAN00033: 33 0.265608 0.334397 2.00000000 :BAN00034: 34 0.273669 0.348404 2.00000000 :BAN00035: 35 0.288073 0.376601 2.00000000 :BAN00036: 36 0.299034 0.393845 1.93043040 :BAN00037: 37 0.338939 0.423014 1.89587704 :BAN00038: 38 0.339371 0.429757 1.86944931 :BAN00039: 39 0.369686 0.524382 0.19824281 :BAN00040: 40 0.370250 0.554701 0.10600044 :BAN00041: 41 0.440070 0.662220 0.00000000 :BAN00042: 42 0.440108 0.679833 0.00000000 :BAN00043: 43 0.601602 0.820710 0.00000000 :BAN00044: 44 0.605791 0.839679 0.00000000 :BAN00045: 45 0.631664 0.911814 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88790 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48198 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235758 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2521 0.0254 2.1567 4.3516 0.0000 1.3173 1.2604 1.2140 2.4604 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2511 6.0953 -3.4386 0.0151 -0.5027 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2809 0.1789 0.4131 0.2128 6.2370 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.358473 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124233 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2161 0.0765 -0.2026 9.9194 -1.2921 0.0002 -2.0331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1369 1.0566 0.2172 0.0579 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.176546 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878211 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0408 -2.6364 0.0087 -0.2618 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2406 0.1896 0.3358 0.2220 0.0986 0.2564 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117623 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305390794 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3459347411 = 26.1853241067 sum_i Sigma_oo(i)*n(i)/2= 81.9912391212 *n/2= 82.0273501502 :EORB -0.68815543276 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396889028 Ry :2S 001: 2S -59.323387603 Ry :2PP001: 2P* -51.025400729 Ry :2P 001: 2P -50.107994299 Ry :3S 001: 3S -5.989108561 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.351 0.000 0.000 -84.351 :1S 002: 1S -804.518820004 Ry :2S 002: 2S -99.917652642 Ry :2PP002: 2P* -88.775958445 Ry :2P 002: 2P -86.433426605 Ry :3S 002: 3S -11.515583022 Ry :3PP002: 3P* -7.843115250 Ry :3P 002: 3P -7.528867847 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.820 0.000 0.000 44.820 :1S 003: 1S -91.802644978 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057354 0.000000 14883.184548 14889.241901 :RTO002: 2 27.390726 0.000000 31233.446295 31260.837021 :RTO003: 3 71.055543 0.000000 1081.934121 1152.989664 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235306 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2351277 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230307 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782110 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346580 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230108 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784307 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004418 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000845 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002282 :DIS : CHARGE DISTANCE ( 0.0004418 for atom 1 spin 1) 0.0002515 :BIG check (qbig,qrms,qtot) 0.147D-03 0.206D-03 0.251D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42152 DISTAN 0.0000938 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002509 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 0.9669 Expected 0.3156 Next 0.3239 All 0.9678 :INFO : Bounds 0.574D-01 0.200D+00 0.309D+00 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 4.775 RED 0.967 PRED 0.316 NEXT 0.324 :INFO : DMIXM and Projections 0.574D-01 0.324D+00 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.110D-03 ANGLE= 80.0 DEGREES :DIRB : |BROYD|= 0.433D-03 |PRATT|= 0.719D-03 ANGLE= 63.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346442 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230121 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784400 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436382 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.266 0.000 0.000 16.266 partial forces :FOR003: 3.ATOM 89.197 0.000 0.000 -89.197 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.266 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.197 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.266000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.197000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE473:473. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.22716 *10**21 V / m**2 V20 TOT/SRF= 0.19673 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11358 0.00000 0.00000 -0.11358 0.00000 0.00000 0.00000 -0.11358 0.00000 0.00000 -0.11358 0.00000 0.00000 0.00000 0.22716 0.00000 0.00000 0.22716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24282E+00 :EFG002: EFG = -2.17012 *10**21 V / m**2 V20 TOT/SRF= -1.87938 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08506 0.00000 0.00000 1.08506 0.00000 0.00000 0.00000 1.08506 0.00000 0.00000 1.08506 0.00000 0.00000 0.00000 -2.17012 0.00000 0.00000 -2.17012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12285 *10**21 V / m**2 V20 TOT/SRF= -0.97242 -0.02412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56142 0.00000 0.00000 0.56142 0.00000 0.00000 0.00000 0.56142 0.00000 0.00000 0.56142 0.00000 0.00000 0.00000 -1.12285 0.00000 0.00000 -1.12285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.746 0.000 0.000 100.746 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.139 0.000 0.000 -134.139 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124855E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124855E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231624E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231624E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882990E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882990E-02 :DEN : DENSITY INTEGRALS = -6085.446364 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52150 -0.45890 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02780 0.52150 -0.54930 v5,v5c,v5x -1.21366 -0.45890 -0.75476 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00107 0.69816 -0.69709 v5,v5c,v5x 0.00107 0.69816 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991783 -5.0991436 -3.4998038 -3.4998038 -3.4937063 :EIG00006: -3.4937063 -3.4920058 -3.4906698 -2.6569454 -2.6569454 :EIG00011: -2.6567263 -2.6567263 -2.6544214 -2.6541281 -1.2935305 :EIG00016: -1.2933462 -1.2928524 -1.2925805 -1.2923259 -1.2923259 :EIG00021: -1.2919810 -1.2919810 -1.2914073 -1.2913509 -0.3411696 :EIG00026: -0.1913506 0.0510923 0.1606252 0.2198069 0.2198069 :EIG00031: 0.2367017 0.3188768 0.3269407 0.3269407 0.3349798 :EIG00036: 0.3938511 0.4073389 0.4073389 0.4359338 0.5386536 :EIG00041: 0.6562556 0.6798018 0.6798018 0.7232541 0.7357387 :EIG00046: 0.8017464 0.8206302 0.8206302 0.9997873 1.0036279 :EIG00051: 1.0964435 1.1740982 1.1740982 1.2265094 1.2309015 :EIG00056: 1.3162373 1.3192085 1.3192085 1.5213237 1.5213237 :EIG00061: 1.5232664 1.5232664 1.5713038 1.6143152 1.6514994 :EIG00066: 1.6514994 1.6727113 1.7212539 1.7273625 1.8539456 :EIG00071: 1.9641045 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181998 0.244152 2.00000000 :BAN00031: 31 0.222377 0.269018 2.00000000 :BAN00032: 32 0.235923 0.334398 2.00000000 :BAN00033: 33 0.265614 0.334398 2.00000000 :BAN00034: 34 0.273672 0.348404 2.00000000 :BAN00035: 35 0.288077 0.376601 2.00000000 :BAN00036: 36 0.299033 0.393855 1.93043019 :BAN00037: 37 0.338945 0.423017 1.89585493 :BAN00038: 38 0.339378 0.429760 1.86941310 :BAN00039: 39 0.369687 0.524382 0.19829321 :BAN00040: 40 0.370250 0.554703 0.10600857 :BAN00041: 41 0.440070 0.662222 0.00000000 :BAN00042: 42 0.440108 0.679830 0.00000000 :BAN00043: 43 0.601601 0.820708 0.00000000 :BAN00044: 44 0.605789 0.839680 0.00000000 :BAN00045: 45 0.631666 0.911816 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88790 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48199 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235721 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2521 0.0254 2.1567 4.3516 0.0000 1.3173 1.2603 1.2140 2.4604 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2511 6.0953 -3.4386 0.0151 -0.5027 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2809 0.1789 0.4131 0.2128 6.2370 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.354071 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124245 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2161 0.0765 -0.2026 9.9194 -1.2921 0.0002 -2.0332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1369 1.0566 0.2172 0.0579 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.175992 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878221 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0408 -2.6364 0.0087 -0.2618 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2406 0.1896 0.3358 0.2220 0.0986 0.2564 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117651 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305299950 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3459347411 = 26.1853241067 sum_i Sigma_oo(i)*n(i)/2= 81.9912391212 *n/2= 82.0273501502 :EORB -0.68815543276 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396896156 Ry :2S 001: 2S -59.323392066 Ry :2PP001: 2P* -51.025405587 Ry :2P 001: 2P -50.107999120 Ry :3S 001: 3S -5.989105842 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.422 0.000 0.000 -84.422 :1S 002: 1S -804.518811797 Ry :2S 002: 2S -99.917647825 Ry :2PP002: 2P* -88.775953107 Ry :2P 002: 2P -86.433421333 Ry :3S 002: 3S -11.515582293 Ry :3PP002: 3P* -7.843114531 Ry :3P 002: 3P -7.528867178 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.844 0.000 0.000 44.844 :1S 003: 1S -91.802654235 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057283 0.000000 14883.184641 14889.241923 :RTO002: 2 27.390774 0.000000 31233.446163 31260.836937 :RTO003: 3 71.055677 0.000000 1081.934137 1152.989815 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235612 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350908 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230424 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782209 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346442 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230121 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784400 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004357 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000937 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002251 :DIS : CHARGE DISTANCE ( 0.0004357 for atom 1 spin 1) 0.0002515 :BIG check (qbig,qrms,qtot) 0.145D-03 0.204D-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 5.42150 DISTAN 0.0000909 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002432 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 0.9688 Expected 0.3239 Next 0.3257 All 0.9694 :INFO : Bounds 0.593D-01 0.200D+00 0.307D+00 0.593D-01 :DIRM : MEMORY 8/8 RESCALE 4.805 RED 0.969 PRED 0.324 NEXT 0.326 :INFO : DMIXM and Projections 0.593D-01 0.326D+00 :DIRP : |BROYD|= 0.153D-03 |PRATT|= 0.110D-03 ANGLE= 61.3 DEGREES :DIRB : |BROYD|= 0.819D-03 |PRATT|= 0.719D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346498 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230148 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436374 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.324 0.000 0.000 16.324 partial forces :FOR003: 3.ATOM 89.295 0.000 0.000 -89.295 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.324 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.295 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.324000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.295000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE474:474. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.23368 *10**21 V / m**2 V20 TOT/SRF= 0.20238 0.02258 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11684 0.00000 0.00000 -0.11684 0.00000 0.00000 0.00000 -0.11684 0.00000 0.00000 -0.11684 0.00000 0.00000 0.00000 0.23368 0.00000 0.00000 0.23368 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24282E+00 :EFG002: EFG = -2.16958 *10**21 V / m**2 V20 TOT/SRF= -1.87891 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08479 0.00000 0.00000 1.08479 0.00000 0.00000 0.00000 1.08479 0.00000 0.00000 1.08479 0.00000 0.00000 0.00000 -2.16958 0.00000 0.00000 -2.16958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12300 *10**21 V / m**2 V20 TOT/SRF= -0.97254 -0.02412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56150 0.00000 0.00000 0.56150 0.00000 0.00000 0.00000 0.56150 0.00000 0.00000 0.56150 0.00000 0.00000 0.00000 -1.12300 0.00000 0.00000 -1.12300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 100.857 0.000 0.000 100.857 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.154 0.000 0.000 -134.154 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124752E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124752E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231481E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231481E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883054E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883054E-02 :DEN : DENSITY INTEGRALS = -6085.446678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52149 -0.45887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02780 0.52149 -0.54930 v5,v5c,v5x -1.21364 -0.45887 -0.75477 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00108 0.69816 -0.69709 v5,v5c,v5x 0.00108 0.69816 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991792 -5.0991444 -3.4997870 -3.4997870 -3.4936895 :EIG00006: -3.4936895 -3.4920163 -3.4906803 -2.6569463 -2.6569463 :EIG00011: -2.6567272 -2.6567272 -2.6544221 -2.6541288 -1.2935296 :EIG00016: -1.2933452 -1.2928514 -1.2925795 -1.2923248 -1.2923248 :EIG00021: -1.2919800 -1.2919800 -1.2914061 -1.2913497 -0.3411685 :EIG00026: -0.1913505 0.0510933 0.1606373 0.2198080 0.2198080 :EIG00031: 0.2367193 0.3188738 0.3269418 0.3269418 0.3349768 :EIG00036: 0.3938701 0.4073400 0.4073400 0.4359536 0.5386514 :EIG00041: 0.6562557 0.6798007 0.6798007 0.7232515 0.7357459 :EIG00046: 0.8017434 0.8206312 0.8206312 0.9997867 1.0036289 :EIG00051: 1.0964431 1.1740990 1.1740990 1.2265077 1.2309006 :EIG00056: 1.3162361 1.3192085 1.3192085 1.5213239 1.5213239 :EIG00061: 1.5232661 1.5232661 1.5713035 1.6143170 1.6514986 :EIG00066: 1.6514986 1.6727087 1.7212581 1.7273618 1.8539449 :EIG00071: 1.9641050 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182004 0.244156 2.00000000 :BAN00031: 31 0.222378 0.269024 2.00000000 :BAN00032: 32 0.235925 0.334399 2.00000000 :BAN00033: 33 0.265617 0.334399 2.00000000 :BAN00034: 34 0.273677 0.348404 2.00000000 :BAN00035: 35 0.288082 0.376601 2.00000000 :BAN00036: 36 0.299033 0.393874 1.93043254 :BAN00037: 37 0.338952 0.423019 1.89581908 :BAN00038: 38 0.339389 0.429762 1.86935258 :BAN00039: 39 0.369688 0.524382 0.19836980 :BAN00040: 40 0.370251 0.554704 0.10602599 :BAN00041: 41 0.440074 0.662223 0.00000000 :BAN00042: 42 0.440112 0.679829 0.00000000 :BAN00043: 43 0.601601 0.820707 0.00000000 :BAN00044: 44 0.605787 0.839681 0.00000000 :BAN00045: 45 0.631669 0.911818 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88791 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48199 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235666 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2520 0.0254 2.1567 4.3516 0.0000 1.3174 1.2602 1.2139 2.4605 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1629 -0.2511 6.0953 -3.4386 0.0151 -0.5027 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2809 0.1789 0.4131 0.2128 6.2369 0.3249 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.345510 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124258 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2161 0.0765 -0.2026 9.9194 -1.2921 0.0002 -2.0332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1369 1.0566 0.2172 0.0579 0.3049 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.175799 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878234 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0408 -2.6364 0.0087 -0.2618 0.0015 -0.4355 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2406 0.1896 0.3358 0.2220 0.0986 0.2564 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117668 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305088952 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3459347411 = 26.1853241067 sum_i Sigma_oo(i)*n(i)/2= 81.9912391212 *n/2= 82.0273501502 :EORB -0.68815543276 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396898472 Ry :2S 001: 2S -59.323389341 Ry :2PP001: 2P* -51.025403533 Ry :2P 001: 2P -50.107997006 Ry :3S 001: 3S -5.989098124 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 84.498 0.000 0.000 -84.498 :1S 002: 1S -804.518809811 Ry :2S 002: 2S -99.917646137 Ry :2PP002: 2P* -88.775951379 Ry :2P 002: 2P -86.433419610 Ry :3S 002: 3S -11.515581093 Ry :3PP002: 3P* -7.843113349 Ry :3P 002: 3P -7.528866009 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.848 0.000 0.000 44.848 :1S 003: 1S -91.802653046 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057253 0.000000 14883.184748 14889.242001 :RTO002: 2 27.390802 0.000000 31233.446129 31260.836931 :RTO003: 3 71.055723 0.000000 1081.934133 1152.989856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5236183 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782342 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346498 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230148 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003938 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000992 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002163 :DIS : CHARGE DISTANCE ( 0.0003938 for atom 1 spin 1) 0.0002364 :BIG check (qbig,qrms,qtot) 0.131D-03 0.188D-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 5.42151 DISTAN 0.0000856 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0002205 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 0.9242 Expected 0.3257 Next 0.2863 All 0.9074 :INFO : Bounds 0.653D-01 0.200D+00 0.349D+00 0.653D-01 :DIRM : MEMORY 8/8 RESCALE 4.831 RED 0.924 PRED 0.326 NEXT 0.286 :INFO : DMIXM and Projections 0.653D-01 0.286D+00 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.115D-03 ANGLE= 65.1 DEGREES :DIRB : |BROYD|= 0.716D-02 |PRATT|= 0.719D-03 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5275212 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347227 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230529 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784638 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436361 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.359 0.000 0.000 16.359 partial forces :FOR003: 3.ATOM 89.306 0.000 0.000 -89.306 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.359 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.306 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.359000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.306000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE475:475. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42266E+00 :EFG001: EFG = 0.29255 *10**21 V / m**2 V20 TOT/SRF= 0.25336 0.02267 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14628 0.00000 0.00000 -0.14628 0.00000 0.00000 0.00000 -0.14628 0.00000 0.00000 -0.14628 0.00000 0.00000 0.00000 0.29255 0.00000 0.00000 0.29255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24282E+00 :EFG002: EFG = -2.16115 *10**21 V / m**2 V20 TOT/SRF= -1.87161 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08057 0.00000 0.00000 1.08057 0.00000 0.00000 0.00000 1.08057 0.00000 0.00000 1.08057 0.00000 0.00000 0.00000 -2.16115 0.00000 0.00000 -2.16115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43280E+00 :EFG003: EFG = -1.12452 *10**21 V / m**2 V20 TOT/SRF= -0.97387 -0.02409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56226 0.00000 0.00000 0.56226 0.00000 0.00000 0.00000 0.56226 0.00000 0.00000 0.56226 0.00000 0.00000 0.00000 -1.12452 0.00000 0.00000 -1.12452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 101.905 0.000 0.000 101.905 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.118 0.000 0.000 -134.118 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122829E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122829E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231317E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231317E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883454E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883454E-02 :DEN : DENSITY INTEGRALS = -6085.449638 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52144 -0.45865 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02785 0.52144 -0.54929 v5,v5c,v5x -1.21346 -0.45865 -0.75481 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00108 0.69817 -0.69709 v5,v5c,v5x 0.00108 0.69817 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991894 -5.0991547 -3.4996447 -3.4996447 -3.4935468 :EIG00006: -3.4935468 -3.4921039 -3.4907681 -2.6569551 -2.6569551 :EIG00011: -2.6567359 -2.6567359 -2.6544318 -2.6541384 -1.2935157 :EIG00016: -1.2933314 -1.2928374 -1.2925655 -1.2923154 -1.2923154 :EIG00021: -1.2919705 -1.2919705 -1.2913976 -1.2913412 -0.3411602 :EIG00026: -0.1913451 0.0510930 0.1607282 0.2198165 0.2198165 :EIG00031: 0.2368601 0.3188487 0.3269512 0.3269512 0.3349541 :EIG00036: 0.3940287 0.4073475 0.4073475 0.4361186 0.5386297 :EIG00041: 0.6562540 0.6797990 0.6797990 0.7232342 0.7358068 :EIG00046: 0.8017272 0.8206330 0.8206330 0.9997805 1.0036307 :EIG00051: 1.0964376 1.1741022 1.1741022 1.2264984 1.2308890 :EIG00056: 1.3162302 1.3192121 1.3192121 1.5213218 1.5213218 :EIG00061: 1.5232600 1.5232600 1.5712993 1.6143229 1.6514909 :EIG00066: 1.6514909 1.6726905 1.7212894 1.7273517 1.8539324 :EIG00071: 1.9641113 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182052 0.244186 2.00000000 :BAN00031: 31 0.222386 0.269064 2.00000000 :BAN00032: 32 0.235937 0.334410 2.00000000 :BAN00033: 33 0.265643 0.334410 2.00000000 :BAN00034: 34 0.273713 0.348405 2.00000000 :BAN00035: 35 0.288126 0.376591 2.00000000 :BAN00036: 36 0.299029 0.394033 1.93046029 :BAN00037: 37 0.339012 0.423031 1.89552816 :BAN00038: 38 0.339474 0.429777 1.86884081 :BAN00039: 39 0.369695 0.524387 0.19899551 :BAN00040: 40 0.370258 0.554710 0.10617522 :BAN00041: 41 0.440107 0.662222 0.00000000 :BAN00042: 42 0.440145 0.679828 0.00000000 :BAN00043: 43 0.601601 0.820698 0.00000000 :BAN00044: 44 0.605775 0.839685 0.00000000 :BAN00045: 45 0.631698 0.911828 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88799 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48204 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2516 0.0254 2.1567 4.3516 0.0000 1.3177 1.2592 1.2135 2.4612 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2511 6.0953 -3.4386 0.0151 -0.5028 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2810 0.1789 0.4131 0.2128 6.2365 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.273504 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124341 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3881 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2161 0.0765 -0.2026 9.9194 -1.2921 0.0002 -2.0332 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1369 1.0567 0.2172 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.175382 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878345 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0408 -2.6364 0.0087 -0.2617 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3359 0.2220 0.0986 0.2564 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117787 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303346414 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3459347411 = 26.1853241067 sum_i Sigma_oo(i)*n(i)/2= 81.9912391212 *n/2= 82.0273501502 :EORB -0.68815543276 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396875843 Ry :2S 001: 2S -59.323338286 Ry :2PP001: 2P* -51.025356101 Ry :2P 001: 2P -50.107949250 Ry :3S 001: 3S -5.989031307 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.241 0.000 0.000 -85.241 :1S 002: 1S -804.518817984 Ry :2S 002: 2S -99.917647332 Ry :2PP002: 2P* -88.775953826 Ry :2P 002: 2P -86.433421900 Ry :3S 002: 3S -11.515569854 Ry :3PP002: 3P* -7.843102126 Ry :3P 002: 3P -7.528854638 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.863 0.000 0.000 44.863 :1S 003: 1S -91.802634824 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057134 0.000000 14883.184995 14889.242129 :RTO002: 2 27.390803 0.000000 31233.445936 31260.836739 :RTO003: 3 71.056189 0.000000 1081.934088 1152.990277 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240979 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346014 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231389 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783454 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5275212 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347227 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230529 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784638 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001360 :DIS : CHARGE DISTANCE ( 0.0002042 for atom 1 spin 1) 0.0001536 :BIG check (qbig,qrms,qtot) 0.681D-04 0.112D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42171 DISTAN 0.0000762 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000484 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 0.6490 Expected 0.2863 Next 0.9710 All 0.2522 :INFO : Bounds 0.131D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.315 RED 0.649 PRED 0.286 NEXT 0.971 :INFO : DMIXM and Projections 0.103D+00 0.971D+00 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.144D-03 ANGLE= 71.5 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.285D-03 ANGLE= 67.8 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5275154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347204 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230693 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784525 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436256 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.664 0.000 0.000 16.664 partial forces :FOR003: 3.ATOM 89.255 0.000 0.000 -89.255 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.664 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.255 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.664000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.255000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE476:476. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42267E+00 :EFG001: EFG = 0.30103 *10**21 V / m**2 V20 TOT/SRF= 0.26070 0.02269 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.15052 0.00000 0.00000 -0.15052 0.00000 0.00000 0.00000 -0.15052 0.00000 0.00000 -0.15052 0.00000 0.00000 0.00000 0.30103 0.00000 0.00000 0.30103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.16130 *10**21 V / m**2 V20 TOT/SRF= -1.87174 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08065 0.00000 0.00000 1.08065 0.00000 0.00000 0.00000 1.08065 0.00000 0.00000 1.08065 0.00000 0.00000 0.00000 -2.16130 0.00000 0.00000 -2.16130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12455 *10**21 V / m**2 V20 TOT/SRF= -0.97389 -0.02408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56228 0.00000 0.00000 0.56228 0.00000 0.00000 0.00000 0.56228 0.00000 0.00000 0.56228 0.00000 0.00000 0.00000 -1.12455 0.00000 0.00000 -1.12455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.274 0.000 0.000 102.274 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.164 0.000 0.000 -134.164 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231038E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883528E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883528E-02 :DEN : DENSITY INTEGRALS = -6085.450027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52142 -0.45863 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52142 -0.54928 v5,v5c,v5x -1.21344 -0.45863 -0.75481 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69817 -0.69709 v5,v5c,v5x 0.00109 0.69817 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992020 -5.0991673 -3.4996215 -3.4996215 -3.4935235 :EIG00006: -3.4935235 -3.4921135 -3.4907777 -2.6569674 -2.6569674 :EIG00011: -2.6567483 -2.6567483 -2.6544449 -2.6541516 -1.2935116 :EIG00016: -1.2933273 -1.2928333 -1.2925614 -1.2923122 -1.2923122 :EIG00021: -1.2919673 -1.2919673 -1.2913948 -1.2913384 -0.3411553 :EIG00026: -0.1913399 0.0510931 0.1607445 0.2198215 0.2198215 :EIG00031: 0.2368834 0.3188470 0.3269564 0.3269564 0.3349539 :EIG00036: 0.3940546 0.4073514 0.4073514 0.4361452 0.5386255 :EIG00041: 0.6562559 0.6798020 0.6798020 0.7232320 0.7358183 :EIG00046: 0.8017271 0.8206324 0.8206324 0.9997804 1.0036290 :EIG00051: 1.0964369 1.1741045 1.1741045 1.2264972 1.2308864 :EIG00056: 1.3162321 1.3192145 1.3192145 1.5213227 1.5213227 :EIG00061: 1.5232581 1.5232581 1.5712990 1.6143262 1.6514898 :EIG00066: 1.6514898 1.6726879 1.7212957 1.7273528 1.8539285 :EIG00071: 1.9641128 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182062 0.244193 2.00000000 :BAN00031: 31 0.222390 0.269073 2.00000000 :BAN00032: 32 0.235941 0.334415 2.00000000 :BAN00033: 33 0.265649 0.334415 2.00000000 :BAN00034: 34 0.273722 0.348408 2.00000000 :BAN00035: 35 0.288135 0.376593 2.00000000 :BAN00036: 36 0.299029 0.394059 1.93046491 :BAN00037: 37 0.339023 0.423036 1.89548420 :BAN00038: 38 0.339489 0.429783 1.86876094 :BAN00039: 39 0.369699 0.524389 0.19909028 :BAN00040: 40 0.370262 0.554711 0.10619967 :BAN00041: 41 0.440114 0.662224 0.00000000 :BAN00042: 42 0.440151 0.679831 0.00000000 :BAN00043: 43 0.601602 0.820696 0.00000000 :BAN00044: 44 0.605774 0.839686 0.00000000 :BAN00045: 45 0.631701 0.911831 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235155 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2515 0.0254 2.1567 4.3516 0.0000 1.3178 1.2591 1.2134 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2511 6.0953 -3.4386 0.0151 -0.5028 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2810 0.1789 0.4131 0.2128 6.2364 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.263294 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124345 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3881 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2161 0.0765 -0.2026 9.9194 -1.2921 0.0002 -2.0331 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1369 1.0567 0.2172 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.175513 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878372 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0408 -2.6364 0.0087 -0.2617 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3359 0.2221 0.0986 0.2564 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117805 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303121058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3459347411 = 26.1853241067 sum_i Sigma_oo(i)*n(i)/2= 81.9912391212 *n/2= 82.0273501502 :EORB -0.68815543276 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396860603 Ry :2S 001: 2S -59.323321294 Ry :2PP001: 2P* -51.025339215 Ry :2P 001: 2P -50.107932357 Ry :3S 001: 3S -5.989018780 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.469 0.000 0.000 -85.469 :1S 002: 1S -804.518830526 Ry :2S 002: 2S -99.917655341 Ry :2PP002: 2P* -88.775962669 Ry :2P 002: 2P -86.433430637 Ry :3S 002: 3S -11.515567008 Ry :3PP002: 3P* -7.843099179 Ry :3P 002: 3P -7.528851516 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.877 0.000 0.000 44.877 :1S 003: 1S -91.802650026 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057106 0.000000 14883.185060 14889.242166 :RTO002: 2 27.390701 0.000000 31233.446422 31260.837122 :RTO003: 3 71.056734 0.000000 1081.934087 1152.990821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5241893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345253 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231430 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783717 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5275154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347204 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230693 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784525 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002150 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000986 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000928 :DIS : CHARGE DISTANCE ( 0.0002150 for atom 1 spin 1) 0.0001355 :BIG check (qbig,qrms,qtot) 0.717D-04 0.104D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42175 DISTAN 0.0000735 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000448 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 0.9447 Expected 0.9710 Next 0.6461 All 0.9340 :INFO : Bounds 0.110D+00 0.200D+00 0.155D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.924 RED 0.945 PRED 0.971 NEXT 0.646 :INFO : DMIXM and Projections 0.110D+00 0.646D+00 :DIRP : |BROYD|= 0.590D-03 |PRATT|= 0.136D-03 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.180D-02 |PRATT|= 0.279D-03 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5276808 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346482 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230960 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.805 0.000 0.000 16.805 partial forces :FOR003: 3.ATOM 89.287 0.000 0.000 -89.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.805 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.805000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.287000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE477:477. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42268E+00 :EFG001: EFG = 0.29061 *10**21 V / m**2 V20 TOT/SRF= 0.25168 0.02270 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14531 0.00000 0.00000 -0.14531 0.00000 0.00000 0.00000 -0.14531 0.00000 0.00000 -0.14531 0.00000 0.00000 0.00000 0.29061 0.00000 0.00000 0.29061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.16757 *10**21 V / m**2 V20 TOT/SRF= -1.87717 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08378 0.00000 0.00000 1.08378 0.00000 0.00000 0.00000 1.08378 0.00000 0.00000 1.08378 0.00000 0.00000 0.00000 -2.16757 0.00000 0.00000 -2.16757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12366 *10**21 V / m**2 V20 TOT/SRF= -0.97312 -0.02407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56183 0.00000 0.00000 0.56183 0.00000 0.00000 0.00000 0.56183 0.00000 0.00000 0.56183 0.00000 0.00000 0.00000 -1.12366 0.00000 0.00000 -1.12366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.601 0.000 0.000 102.601 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.348 0.000 0.000 -134.348 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126529E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3126529E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230032E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230032E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883576E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883576E-02 :DEN : DENSITY INTEGRALS = -6085.449119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52140 -0.45869 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02787 0.52140 -0.54927 v5,v5c,v5x -1.21349 -0.45869 -0.75480 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00109 0.69819 -0.69710 v5,v5c,v5x 0.00109 0.69819 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992237 -5.0991890 -3.4996506 -3.4996506 -3.4935527 :EIG00006: -3.4935527 -3.4921044 -3.4907686 -2.6569893 -2.6569893 :EIG00011: -2.6567702 -2.6567702 -2.6544681 -2.6541748 -1.2935072 :EIG00016: -1.2933228 -1.2928286 -1.2925567 -1.2923066 -1.2923066 :EIG00021: -1.2919618 -1.2919618 -1.2913895 -1.2913332 -0.3411465 :EIG00026: -0.1913290 0.0510945 0.1607334 0.2198222 0.2198222 :EIG00031: 0.2368591 0.3188476 0.3269579 0.3269579 0.3349551 :EIG00036: 0.3940252 0.4073535 0.4073535 0.4361138 0.5386288 :EIG00041: 0.6562636 0.6798076 0.6798076 0.7232328 0.7358122 :EIG00046: 0.8017336 0.8206314 0.8206314 0.9997837 1.0036249 :EIG00051: 1.0964367 1.1741093 1.1741093 1.2265004 1.2308884 :EIG00056: 1.3162408 1.3192194 1.3192194 1.5213271 1.5213271 :EIG00061: 1.5232586 1.5232586 1.5713019 1.6143324 1.6514910 :EIG00066: 1.6514910 1.6726891 1.7212934 1.7273619 1.8539268 :EIG00071: 1.9641121 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182060 0.244190 2.00000000 :BAN00031: 31 0.222392 0.269065 2.00000000 :BAN00032: 32 0.235943 0.334415 2.00000000 :BAN00033: 33 0.265648 0.334415 2.00000000 :BAN00034: 34 0.273717 0.348406 2.00000000 :BAN00035: 35 0.288126 0.376596 2.00000000 :BAN00036: 36 0.299028 0.394029 1.93045536 :BAN00037: 37 0.339012 0.423040 1.89553394 :BAN00038: 38 0.339474 0.429787 1.86885056 :BAN00039: 39 0.369695 0.524389 0.19899047 :BAN00040: 40 0.370258 0.554712 0.10616967 :BAN00041: 41 0.440103 0.662231 0.00000000 :BAN00042: 42 0.440141 0.679836 0.00000000 :BAN00043: 43 0.601601 0.820698 0.00000000 :BAN00044: 44 0.605774 0.839689 0.00000000 :BAN00045: 45 0.631694 0.911834 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88799 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48204 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235284 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2516 0.0254 2.1567 4.3516 0.0000 1.3177 1.2592 1.2135 2.4612 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2511 6.0953 -3.4386 0.0151 -0.5027 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2810 0.1789 0.4131 0.2128 6.2366 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.275297 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124287 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2161 0.0765 -0.2026 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3698 0.1369 1.0567 0.2172 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.175906 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0408 -2.6364 0.0087 -0.2617 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3359 0.2221 0.0986 0.2564 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117762 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303643992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3459347411 = 26.1853241067 sum_i Sigma_oo(i)*n(i)/2= 81.9912391212 *n/2= 82.0273501502 :EORB -0.68815543276 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396845350 Ry :2S 001: 2S -59.323318277 Ry :2PP001: 2P* -51.025334315 Ry :2P 001: 2P -50.107927631 Ry :3S 001: 3S -5.989035618 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.612 0.000 0.000 -85.612 :1S 002: 1S -804.518853808 Ry :2S 002: 2S -99.917672186 Ry :2PP002: 2P* -88.775980768 Ry :2P 002: 2P -86.433448578 Ry :3S 002: 3S -11.515563613 Ry :3PP002: 3P* -7.843095496 Ry :3P 002: 3P -7.528847465 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.916 0.000 0.000 44.916 :1S 003: 1S -91.802691346 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057100 0.000000 14883.185119 14889.242220 :RTO002: 2 27.390341 0.000000 31233.447824 31260.838165 :RTO003: 3 71.057641 0.000000 1081.934099 1152.991740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5240695 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5276808 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346482 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230960 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001311 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000223 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000647 :DIS : CHARGE DISTANCE ( 0.0001311 for atom 1 spin 1) 0.0000727 :BIG check (qbig,qrms,qtot) 0.437D-04 0.604D-04 0.727D-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 5.42168 DISTAN 0.0000436 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000326 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 0.6634 Expected 0.6461 Next 0.5686 All 0.7002 :INFO : Bounds 0.157D+00 0.200D+00 0.176D+00 0.157D+00 :DIRM : MEMORY 8/8 RESCALE 3.694 RED 0.663 PRED 0.646 NEXT 0.569 :INFO : DMIXM and Projections 0.157D+00 0.569D+00 :DIRP : |BROYD|= 0.412D-03 |PRATT|= 0.108D-03 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.774D-03 |PRATT|= 0.275D-03 ANGLE= 40.9 DEGREES MSEC1 MIXING SCHEME WITH 0.157 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346259 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230986 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783847 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436271 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.989 0.000 0.000 16.989 partial forces :FOR003: 3.ATOM 89.432 0.000 0.000 -89.432 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.989 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.432 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.989000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.432000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE478:478. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42269E+00 :EFG001: EFG = 0.29091 *10**21 V / m**2 V20 TOT/SRF= 0.25193 0.02271 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14545 0.00000 0.00000 -0.14545 0.00000 0.00000 0.00000 -0.14545 0.00000 0.00000 -0.14545 0.00000 0.00000 0.00000 0.29091 0.00000 0.00000 0.29091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17429 *10**21 V / m**2 V20 TOT/SRF= -1.88299 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08715 0.00000 0.00000 1.08715 0.00000 0.00000 0.00000 1.08715 0.00000 0.00000 1.08715 0.00000 0.00000 0.00000 -2.17429 0.00000 0.00000 -2.17429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12296 *10**21 V / m**2 V20 TOT/SRF= -0.97251 -0.02405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56148 0.00000 0.00000 0.56148 0.00000 0.00000 0.00000 0.56148 0.00000 0.00000 0.56148 0.00000 0.00000 0.00000 -1.12296 0.00000 0.00000 -1.12296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.622 0.000 0.000 102.622 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.321 0.000 0.000 -134.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128918E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128918E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228793E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3228793E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883501E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883501E-02 :DEN : DENSITY INTEGRALS = -6085.449385 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52140 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52140 -0.54926 v5,v5c,v5x -1.21351 -0.45871 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69819 -0.69710 v5,v5c,v5x 0.00110 0.69819 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992251 -5.0991904 -3.4996420 -3.4996420 -3.4935441 :EIG00006: -3.4935441 -3.4921031 -3.4907673 -2.6569895 -2.6569895 :EIG00011: -2.6567704 -2.6567704 -2.6544699 -2.6541766 -1.2935048 :EIG00016: -1.2933205 -1.2928264 -1.2925545 -1.2923025 -1.2923025 :EIG00021: -1.2919577 -1.2919577 -1.2913852 -1.2913288 -0.3411429 :EIG00026: -0.1913252 0.0510983 0.1607397 0.2198263 0.2198263 :EIG00031: 0.2368681 0.3188514 0.3269625 0.3269625 0.3349586 :EIG00036: 0.3940344 0.4073571 0.4073571 0.4361243 0.5386311 :EIG00041: 0.6562656 0.6798115 0.6798115 0.7232345 0.7358161 :EIG00046: 0.8017353 0.8206358 0.8206358 0.9997867 1.0036261 :EIG00051: 1.0964408 1.1741120 1.1741120 1.2265043 1.2308891 :EIG00056: 1.3162438 1.3192228 1.3192228 1.5213302 1.5213302 :EIG00061: 1.5232634 1.5232634 1.5713044 1.6143343 1.6514929 :EIG00066: 1.6514929 1.6726901 1.7212985 1.7273637 1.8539276 :EIG00071: 1.9641165 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182064 0.244195 2.00000000 :BAN00031: 31 0.222396 0.269070 2.00000000 :BAN00032: 32 0.235945 0.334420 2.00000000 :BAN00033: 33 0.265652 0.334420 2.00000000 :BAN00034: 34 0.273722 0.348410 2.00000000 :BAN00035: 35 0.288132 0.376600 2.00000000 :BAN00036: 36 0.299032 0.394039 1.93045715 :BAN00037: 37 0.339018 0.423043 1.89552401 :BAN00038: 38 0.339481 0.429791 1.86883277 :BAN00039: 39 0.369699 0.524393 0.19901064 :BAN00040: 40 0.370263 0.554716 0.10617543 :BAN00041: 41 0.440109 0.662233 0.00000000 :BAN00042: 42 0.440146 0.679840 0.00000000 :BAN00043: 43 0.601604 0.820700 0.00000000 :BAN00044: 44 0.605777 0.839691 0.00000000 :BAN00045: 45 0.631700 0.911838 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88800 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48204 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2516 0.0254 2.1567 4.3516 0.0000 1.3177 1.2592 1.2135 2.4612 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2511 6.0953 -3.4386 0.0151 -0.5027 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2810 0.1789 0.4131 0.2128 6.2366 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.273104 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124290 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2161 0.0765 -0.2026 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3698 0.1369 1.0567 0.2172 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.175978 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878368 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0408 -2.6364 0.0087 -0.2617 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3359 0.2221 0.0986 0.2564 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117722 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303381055 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3459347411 = 26.1853241067 sum_i Sigma_oo(i)*n(i)/2= 81.9912391212 *n/2= 82.0273501502 :EORB -0.68815543276 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396861223 Ry :2S 001: 2S -59.323318274 Ry :2PP001: 2P* -51.025336251 Ry :2P 001: 2P -50.107929399 Ry :3S 001: 3S -5.989029226 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.581 0.000 0.000 -85.581 :1S 002: 1S -804.518857482 Ry :2S 002: 2S -99.917672864 Ry :2PP002: 2P* -88.775981878 Ry :2P 002: 2P -86.433449634 Ry :3S 002: 3S -11.515560266 Ry :3PP002: 3P* -7.843092167 Ry :3P 002: 3P -7.528844090 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.904 0.000 0.000 44.904 :1S 003: 1S -91.802680255 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057078 0.000000 14883.186056 14889.243134 :RTO002: 2 27.390342 0.000000 31233.449203 31260.839546 :RTO003: 3 71.057663 0.000000 1081.934012 1152.991675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5241009 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346281 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230877 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346259 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230986 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783847 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000657 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000172 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000274 :DIS : CHARGE DISTANCE ( 0.0000657 for atom 1 spin 1) 0.0000368 :BIG check (qbig,qrms,qtot) 0.219D-04 0.299D-04 0.368D-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 5.42158 DISTAN 0.0000204 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000219 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 0.5786 Expected 0.5686 Next 0.3498 All 0.6432 :INFO : Bounds 0.245D+00 0.200D+00 0.286D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.766 RED 0.579 PRED 0.569 NEXT 0.350 :INFO : DMIXM and Projections 0.200D+00 0.350D+00 :DIRP : |BROYD|= 0.262D-03 |PRATT|= 0.655D-04 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.778D-03 |PRATT|= 0.225D-03 ANGLE= 23.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278506 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346016 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231016 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436266 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.041 0.000 0.000 17.041 partial forces :FOR003: 3.ATOM 89.417 0.000 0.000 -89.417 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.041 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.417 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.041000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.417000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE479:479. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42269E+00 :EFG001: EFG = 0.29456 *10**21 V / m**2 V20 TOT/SRF= 0.25510 0.02274 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14728 0.00000 0.00000 -0.14728 0.00000 0.00000 0.00000 -0.14728 0.00000 0.00000 -0.14728 0.00000 0.00000 0.00000 0.29456 0.00000 0.00000 0.29456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17791 *10**21 V / m**2 V20 TOT/SRF= -1.88612 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08895 0.00000 0.00000 1.08895 0.00000 0.00000 0.00000 1.08895 0.00000 0.00000 1.08895 0.00000 0.00000 0.00000 -2.17791 0.00000 0.00000 -2.17791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12255 *10**21 V / m**2 V20 TOT/SRF= -0.97215 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56127 0.00000 0.00000 0.56127 0.00000 0.00000 0.00000 0.56127 0.00000 0.00000 0.56127 0.00000 0.00000 0.00000 -1.12255 0.00000 0.00000 -1.12255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.683 0.000 0.000 102.683 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.357 0.000 0.000 -134.357 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130944E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130944E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227886E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883599E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883599E-02 :DEN : DENSITY INTEGRALS = -6085.449921 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52139 -0.54925 v5,v5c,v5x -1.21351 -0.45871 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69710 v5,v5c,v5x 0.00110 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992198 -5.0991851 -3.4996328 -3.4996328 -3.4935349 :EIG00006: -3.4935349 -3.4921102 -3.4907744 -2.6569832 -2.6569832 :EIG00011: -2.6567641 -2.6567641 -2.6544643 -2.6541710 -1.2935017 :EIG00016: -1.2933173 -1.2928232 -1.2925513 -1.2922982 -1.2922982 :EIG00021: -1.2919533 -1.2919533 -1.2913807 -1.2913243 -0.3411398 :EIG00026: -0.1913228 0.0511015 0.1607489 0.2198275 0.2198275 :EIG00031: 0.2368792 0.3188500 0.3269640 0.3269640 0.3349568 :EIG00036: 0.3940459 0.4073590 0.4073590 0.4361362 0.5386318 :EIG00041: 0.6562680 0.6798123 0.6798123 0.7232333 0.7358214 :EIG00046: 0.8017342 0.8206391 0.8206391 0.9997887 1.0036279 :EIG00051: 1.0964423 1.1741149 1.1741149 1.2265057 1.2308895 :EIG00056: 1.3162453 1.3192251 1.3192251 1.5213332 1.5213332 :EIG00061: 1.5232662 1.5232662 1.5713065 1.6143378 1.6514937 :EIG00066: 1.6514937 1.6726882 1.7213029 1.7273661 1.8539282 :EIG00071: 1.9641186 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182070 0.244199 2.00000000 :BAN00031: 31 0.222397 0.269074 2.00000000 :BAN00032: 32 0.235948 0.334421 2.00000000 :BAN00033: 33 0.265656 0.334421 2.00000000 :BAN00034: 34 0.273726 0.348411 2.00000000 :BAN00035: 35 0.288136 0.376601 2.00000000 :BAN00036: 36 0.299034 0.394050 1.93045634 :BAN00037: 37 0.339023 0.423046 1.89550041 :BAN00038: 38 0.339488 0.429793 1.86879127 :BAN00039: 39 0.369700 0.524394 0.19905506 :BAN00040: 40 0.370263 0.554718 0.10618209 :BAN00041: 41 0.440111 0.662235 0.00000000 :BAN00042: 42 0.440149 0.679841 0.00000000 :BAN00043: 43 0.601606 0.820701 0.00000000 :BAN00044: 44 0.605777 0.839694 0.00000000 :BAN00045: 45 0.631704 0.911840 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88800 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235241 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2516 0.0254 2.1567 4.3516 0.0000 1.3177 1.2591 1.2134 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1628 -0.2511 6.0952 -3.4386 0.0151 -0.5027 0.0044 -0.6606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2810 0.1789 0.4131 0.2128 6.2365 0.3250 0.0210 0.2632 :VZZ001: EFG INSIDE SPHERE 1 = 0.267933 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124291 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6326 -0.2161 0.0765 -0.2026 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3698 0.1369 1.0567 0.2172 0.0579 0.3050 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.175899 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878374 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0408 -2.6364 0.0087 -0.2617 0.0015 -0.4354 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3359 0.2221 0.0986 0.2565 0.0131 0.2592 :VZZ003: EFG INSIDE SPHERE 3 = -1.117703 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303062376 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3459347411 = 26.1853241067 sum_i Sigma_oo(i)*n(i)/2= 81.9912391212 *n/2= 82.0273501502 :EORB -0.68815543276 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396870013 Ry :2S 001: 2S -59.323317888 Ry :2PP001: 2P* -51.025336959 Ry :2P 001: 2P -50.107930012 Ry :3S 001: 3S -5.989025411 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.614 0.000 0.000 -85.614 :1S 002: 1S -804.518852947 Ry :2S 002: 2S -99.917668060 Ry :2PP002: 2P* -88.775977053 Ry :2P 002: 2P -86.433444812 Ry :3S 002: 3S -11.515556202 Ry :3PP002: 3P* -7.843088130 Ry :3P 002: 3P -7.528840071 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.918 0.000 0.000 44.918 :1S 003: 1S -91.802658226 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057045 0.000000 14883.186617 14889.243662 :RTO002: 2 27.390325 0.000000 31233.449960 31260.840285 :RTO003: 3 71.057402 0.000000 1081.933937 1152.991339 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5241217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230892 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783740 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278506 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346016 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231016 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000134 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0000296 for atom 1 spin 1) 0.0000167 :BIG check (qbig,qrms,qtot) 0.988D-05 0.136D-04 0.167D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42150 DISTAN 0.0000059 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0000075 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 0.3182 Expected 0.3498 Next 0.5526 All 0.3407 :INFO : Bounds 0.400D+00 0.200D+00 0.181D+00 0.181D+00 :DIRM : MEMORY 8/8 RESCALE 3.662 RED 0.318 PRED 0.350 NEXT 0.553 :INFO : DMIXM and Projections 0.181D+00 0.553D+00 :DIRP : |BROYD|= 0.466D-04 |PRATT|= 0.167D-04 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.178D-03 |PRATT|= 0.693D-04 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.181 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278627 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345972 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230998 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783716 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436262 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.069 0.000 0.000 17.069 partial forces :FOR003: 3.ATOM 89.439 0.000 0.000 -89.439 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.069 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.439 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.069000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.439000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE480:480. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42269E+00 :EFG001: EFG = 0.29438 *10**21 V / m**2 V20 TOT/SRF= 0.25494 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14719 0.00000 0.00000 -0.14719 0.00000 0.00000 0.00000 -0.14719 0.00000 0.00000 -0.14719 0.00000 0.00000 0.00000 0.29438 0.00000 0.00000 0.29438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17812 *10**21 V / m**2 V20 TOT/SRF= -1.88631 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08906 0.00000 0.00000 1.08906 0.00000 0.00000 0.00000 1.08906 0.00000 0.00000 1.08906 0.00000 0.00000 0.00000 -2.17812 0.00000 0.00000 -2.17812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12248 *10**21 V / m**2 V20 TOT/SRF= -0.97210 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56124 0.00000 0.00000 0.56124 0.00000 0.00000 0.00000 0.56124 0.00000 0.00000 0.56124 0.00000 0.00000 0.00000 -1.12248 0.00000 0.00000 -1.12248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.661 0.000 0.000 102.661 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.369 0.000 0.000 -134.369 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131331E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131331E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227805E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227805E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883645E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883645E-02 :DEN : DENSITY INTEGRALS = -6085.450014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52139 -0.54925 v5,v5c,v5x -1.21351 -0.45871 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69710 v5,v5c,v5x 0.00110 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992195 -5.0991847 -3.4996326 -3.4996326 -3.4935347 :EIG00006: -3.4935347 -3.4921079 -3.4907721 -2.6569829 -2.6569829 :EIG00011: -2.6567638 -2.6567638 -2.6544639 -2.6541706 -1.2935020 :EIG00016: -1.2933176 -1.2928235 -1.2925516 -1.2922983 -1.2922983 :EIG00021: -1.2919535 -1.2919535 -1.2913808 -1.2913245 -0.3411397 :EIG00026: -0.1913230 0.0511020 0.1607494 0.2198282 0.2198282 :EIG00031: 0.2368792 0.3188513 0.3269646 0.3269646 0.3349581 :EIG00036: 0.3940461 0.4073595 0.4073595 0.4361361 0.5386320 :EIG00041: 0.6562682 0.6798126 0.6798126 0.7232336 0.7358214 :EIG00046: 0.8017342 0.8206394 0.8206394 0.9997892 1.0036282 :EIG00051: 1.0964426 1.1741152 1.1741152 1.2265058 1.2308896 :EIG00056: 1.3162453 1.3192252 1.3192252 1.5213336 1.5213336 :EIG00061: 1.5232664 1.5232664 1.5713068 1.6143384 1.6514939 :EIG00066: 1.6514939 1.6726882 1.7213031 1.7273666 1.8539285 :EIG00071: 1.9641188 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182071 0.244200 2.00000000 :BAN00031: 31 0.222398 0.269075 2.00000000 :BAN00032: 32 0.235949 0.334422 2.00000000 :BAN00033: 33 0.265657 0.334422 2.00000000 :BAN00034: 34 0.273727 0.348412 2.00000000 :BAN00035: 35 0.288137 0.376602 2.00000000 :BAN00036: 36 0.299034 0.394050 1.93045825 :BAN00037: 37 0.339024 0.423046 1.89550459 :BAN00038: 38 0.339489 0.429794 1.86879761 :BAN00039: 39 0.369701 0.524395 0.19905595 :BAN00040: 40 0.370264 0.554719 0.10618360 :BAN00041: 41 0.440112 0.662236 0.00000000 :BAN00042: 42 0.440149 0.679841 0.00000000 :BAN00043: 43 0.601606 0.820701 0.00000000 :BAN00044: 44 0.605778 0.839694 0.00000000 :BAN00045: 45 0.631704 0.911841 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88800 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5085 6.2515 0.0254 2.1569 4.3516 0.0000 1.3191 1.2546 1.2165 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1632 -0.2511 6.0957 -3.4383 0.0150 -0.5043 0.0044 -0.6594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1789 0.4127 0.2130 6.2365 0.3250 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.162627 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124261 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6311 -0.2164 0.0770 -0.2020 9.9194 -1.2921 0.0002 -2.0334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3714 0.1369 1.0561 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.190341 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878412 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0409 -2.6364 0.0087 -0.2621 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3358 0.2222 0.0986 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117636 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302063254 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2920920274 = 26.1780942338 sum_i Sigma_oo(i)*n(i)/2= 81.9457085352 *n/2= 81.7996257864 :EORB -0.662595299396 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396867782 Ry :2S 001: 2S -59.323315811 Ry :2PP001: 2P* -51.025334841 Ry :2P 001: 2P -50.107927898 Ry :3S 001: 3S -5.989024413 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.608 0.000 0.000 -85.608 :1S 002: 1S -804.518851242 Ry :2S 002: 2S -99.917666867 Ry :2PP002: 2P* -88.775975753 Ry :2P 002: 2P -86.433443525 Ry :3S 002: 3S -11.515556382 Ry :3PP002: 3P* -7.843088317 Ry :3P 002: 3P -7.528840278 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.924 0.000 0.000 44.924 :1S 003: 1S -91.802658478 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056230 0.000000 14883.186640 14889.242869 :RTO002: 2 27.393397 0.000000 31233.450006 31260.843402 :RTO003: 3 71.057651 0.000000 1081.933934 1152.991585 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345436 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230584 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278627 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345972 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230998 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783716 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000729 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000389 :DIS : CHARGE DISTANCE ( 0.0005519 for atom 1 spin 1) 0.0002212 :BIG check (qbig,qrms,qtot) 0.184D-03 0.228D-03 0.221D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42148 DISTAN 0.0001648 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003167 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 35.6727 Expected 0.5526 Next 0.0219 All 41.3259 :INFO : Bounds 0.905D-01 0.200D+00 0.456D+01 0.905D-01 :DIRM : MEMORY 8/8 RESCALE 3.628 RED 35.673 PRED 0.553 NEXT 0.022 :INFO : DMIXM and Projections 0.905D-01 0.219D-01 :DIRP : |BROYD|= 0.692D-04 |PRATT|= 0.231D-03 ANGLE= 65.6 DEGREES :DIRB : |BROYD|= 0.221D-03 |PRATT|= 0.143D-02 ANGLE= 51.9 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278422 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231004 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.409726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.053 0.000 0.000 17.053 partial forces :FOR003: 3.ATOM 89.445 0.000 0.000 -89.445 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.053 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.445 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.053000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.445000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE481:481. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42269E+00 :EFG001: EFG = 0.29475 *10**21 V / m**2 V20 TOT/SRF= 0.25526 0.02274 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14738 0.00000 0.00000 -0.14738 0.00000 0.00000 0.00000 -0.14738 0.00000 0.00000 -0.14738 0.00000 0.00000 0.00000 0.29475 0.00000 0.00000 0.29475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17769 *10**21 V / m**2 V20 TOT/SRF= -1.88594 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08885 0.00000 0.00000 1.08885 0.00000 0.00000 0.00000 1.08885 0.00000 0.00000 1.08885 0.00000 0.00000 0.00000 -2.17769 0.00000 0.00000 -2.17769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12258 *10**21 V / m**2 V20 TOT/SRF= -0.97218 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56129 0.00000 0.00000 0.56129 0.00000 0.00000 0.00000 0.56129 0.00000 0.00000 0.56129 0.00000 0.00000 0.00000 -1.12258 0.00000 0.00000 -1.12258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.667 0.000 0.000 102.667 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.339 0.000 0.000 -134.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130770E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130770E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227941E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227941E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883581E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883581E-02 :DEN : DENSITY INTEGRALS = -6085.449999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52139 -0.54925 v5,v5c,v5x -1.21351 -0.45871 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69710 v5,v5c,v5x 0.00110 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992207 -5.0991860 -3.4996299 -3.4996299 -3.4935320 :EIG00006: -3.4935320 -3.4921078 -3.4907720 -2.6569841 -2.6569841 :EIG00011: -2.6567650 -2.6567650 -2.6544653 -2.6541720 -1.2935022 :EIG00016: -1.2933179 -1.2928237 -1.2925519 -1.2922989 -1.2922989 :EIG00021: -1.2919540 -1.2919540 -1.2913815 -1.2913251 -0.3411402 :EIG00026: -0.1913231 0.0511012 0.1607494 0.2198286 0.2198286 :EIG00031: 0.2368809 0.3188517 0.3269651 0.3269651 0.3349587 :EIG00036: 0.3940483 0.4073596 0.4073596 0.4361388 0.5386315 :EIG00041: 0.6562674 0.6798130 0.6798130 0.7232340 0.7358219 :EIG00046: 0.8017345 0.8206389 0.8206389 0.9997887 1.0036278 :EIG00051: 1.0964426 1.1741145 1.1741145 1.2265058 1.2308892 :EIG00056: 1.3162450 1.3192250 1.3192250 1.5213328 1.5213328 :EIG00061: 1.5232661 1.5232661 1.5713063 1.6143372 1.6514938 :EIG00066: 1.6514938 1.6726887 1.7213033 1.7273654 1.8539281 :EIG00071: 1.9641190 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182070 0.244200 2.00000000 :BAN00031: 31 0.222398 0.269076 2.00000000 :BAN00032: 32 0.235948 0.334422 2.00000000 :BAN00033: 33 0.265656 0.334422 2.00000000 :BAN00034: 34 0.273727 0.348412 2.00000000 :BAN00035: 35 0.288138 0.376602 2.00000000 :BAN00036: 36 0.299034 0.394053 1.93045935 :BAN00037: 37 0.339025 0.423046 1.89550175 :BAN00038: 38 0.339490 0.429794 1.86879236 :BAN00039: 39 0.369702 0.524395 0.19906028 :BAN00040: 40 0.370265 0.554718 0.10618626 :BAN00041: 41 0.440113 0.662235 0.00000000 :BAN00042: 42 0.440151 0.679842 0.00000000 :BAN00043: 43 0.601606 0.820701 0.00000000 :BAN00044: 44 0.605778 0.839694 0.00000000 :BAN00045: 45 0.631704 0.911840 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235162 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5085 6.2515 0.0254 2.1569 4.3516 0.0000 1.3191 1.2546 1.2165 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1632 -0.2511 6.0957 -3.4383 0.0150 -0.5043 0.0044 -0.6594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1789 0.4127 0.2130 6.2365 0.3250 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.161881 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6311 -0.2164 0.0770 -0.2020 9.9194 -1.2921 0.0002 -2.0334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3714 0.1369 1.0561 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.190385 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878414 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0409 -2.6364 0.0087 -0.2621 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3358 0.2222 0.0986 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117640 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302059979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2920920274 = 26.1780942338 sum_i Sigma_oo(i)*n(i)/2= 81.9457085352 *n/2= 81.7996257864 :EORB -0.662595299396 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396866271 Ry :2S 001: 2S -59.323313998 Ry :2PP001: 2P* -51.025333079 Ry :2P 001: 2P -50.107926131 Ry :3S 001: 3S -5.989022498 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.604 0.000 0.000 -85.604 :1S 002: 1S -804.518853884 Ry :2S 002: 2S -99.917668782 Ry :2PP002: 2P* -88.775977806 Ry :2P 002: 2P -86.433445561 Ry :3S 002: 3S -11.515556862 Ry :3PP002: 3P* -7.843088795 Ry :3P 002: 3P -7.528840737 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.913 0.000 0.000 44.913 :1S 003: 1S -91.802660460 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056239 0.000000 14883.186581 14889.242820 :RTO002: 2 27.393404 0.000000 31233.449932 31260.843336 :RTO003: 3 71.057706 0.000000 1081.933941 1152.991648 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230610 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784145 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278422 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346070 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231004 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005447 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000686 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000405 :DIS : CHARGE DISTANCE ( 0.0005447 for atom 1 spin 1) 0.0002180 :BIG check (qbig,qrms,qtot) 0.182D-03 0.225D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42151 DISTAN 0.0001629 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003134 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 0.9889 Expected 0.0219 Next 0.0193 All 0.9893 :INFO : Bounds 0.915D-01 0.200D+00 0.519D+01 0.915D-01 :DIRM : MEMORY 8/8 RESCALE 3.595 RED 0.989 PRED 0.022 NEXT 0.019 :INFO : DMIXM and Projections 0.915D-01 0.193D-01 :DIRP : |BROYD|= 0.427D-04 |PRATT|= 0.228D-03 ANGLE= 135.0 DEGREES :DIRB : |BROYD|= 0.182D-03 |PRATT|= 0.143D-02 ANGLE= 132.8 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278475 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346026 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230996 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783741 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.409723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.063 0.000 0.000 17.063 partial forces :FOR003: 3.ATOM 89.426 0.000 0.000 -89.426 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.063 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.426 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.063000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.426000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE482:482. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42269E+00 :EFG001: EFG = 0.29496 *10**21 V / m**2 V20 TOT/SRF= 0.25545 0.02274 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14748 0.00000 0.00000 -0.14748 0.00000 0.00000 0.00000 -0.14748 0.00000 0.00000 -0.14748 0.00000 0.00000 0.00000 0.29496 0.00000 0.00000 0.29496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17747 *10**21 V / m**2 V20 TOT/SRF= -1.88574 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08873 0.00000 0.00000 1.08873 0.00000 0.00000 0.00000 1.08873 0.00000 0.00000 1.08873 0.00000 0.00000 0.00000 -2.17747 0.00000 0.00000 -2.17747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12257 *10**21 V / m**2 V20 TOT/SRF= -0.97217 -0.02404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56128 0.00000 0.00000 0.56128 0.00000 0.00000 0.00000 0.56128 0.00000 0.00000 0.56128 0.00000 0.00000 0.00000 -1.12257 0.00000 0.00000 -1.12257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.677 0.000 0.000 102.677 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.367 0.000 0.000 -134.367 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227932E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227932E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883640E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883640E-02 :DEN : DENSITY INTEGRALS = -6085.450029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52139 -0.54925 v5,v5c,v5x -1.21351 -0.45871 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69710 v5,v5c,v5x 0.00110 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992206 -5.0991859 -3.4996301 -3.4996301 -3.4935323 :EIG00006: -3.4935323 -3.4921075 -3.4907717 -2.6569841 -2.6569841 :EIG00011: -2.6567650 -2.6567650 -2.6544651 -2.6541718 -1.2935024 :EIG00016: -1.2933181 -1.2928239 -1.2925520 -1.2922989 -1.2922989 :EIG00021: -1.2919541 -1.2919541 -1.2913815 -1.2913251 -0.3411400 :EIG00026: -0.1913233 0.0511017 0.1607505 0.2198288 0.2198288 :EIG00031: 0.2368812 0.3188516 0.3269651 0.3269651 0.3349586 :EIG00036: 0.3940485 0.4073598 0.4073598 0.4361385 0.5386314 :EIG00041: 0.6562678 0.6798125 0.6798125 0.7232335 0.7358222 :EIG00046: 0.8017339 0.8206390 0.8206390 0.9997889 1.0036282 :EIG00051: 1.0964424 1.1741150 1.1741150 1.2265052 1.2308893 :EIG00056: 1.3162449 1.3192249 1.3192249 1.5213333 1.5213333 :EIG00061: 1.5232659 1.5232659 1.5713064 1.6143383 1.6514938 :EIG00066: 1.6514938 1.6726881 1.7213033 1.7273663 1.8539282 :EIG00071: 1.9641186 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182071 0.244200 2.00000000 :BAN00031: 31 0.222398 0.269076 2.00000000 :BAN00032: 32 0.235949 0.334423 2.00000000 :BAN00033: 33 0.265657 0.334423 2.00000000 :BAN00034: 34 0.273728 0.348413 2.00000000 :BAN00035: 35 0.288138 0.376602 2.00000000 :BAN00036: 36 0.299034 0.394053 1.93045888 :BAN00037: 37 0.339026 0.423046 1.89550095 :BAN00038: 38 0.339490 0.429794 1.86879137 :BAN00039: 39 0.369702 0.524395 0.19906256 :BAN00040: 40 0.370265 0.554718 0.10618624 :BAN00041: 41 0.440113 0.662235 0.00000000 :BAN00042: 42 0.440150 0.679841 0.00000000 :BAN00043: 43 0.601606 0.820701 0.00000000 :BAN00044: 44 0.605778 0.839694 0.00000000 :BAN00045: 45 0.631704 0.911841 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5085 6.2515 0.0254 2.1569 4.3516 0.0000 1.3191 1.2546 1.2165 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1632 -0.2511 6.0957 -3.4383 0.0150 -0.5043 0.0044 -0.6594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1789 0.4127 0.2130 6.2365 0.3250 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.161996 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6311 -0.2164 0.0770 -0.2020 9.9194 -1.2921 0.0002 -2.0334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3714 0.1369 1.0561 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.190325 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878415 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0409 -2.6364 0.0087 -0.2621 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3358 0.2222 0.0986 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117644 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302056271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2920920274 = 26.1780942338 sum_i Sigma_oo(i)*n(i)/2= 81.9457085352 *n/2= 81.7996257864 :EORB -0.662595299396 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396865396 Ry :2S 001: 2S -59.323314004 Ry :2PP001: 2P* -51.025332972 Ry :2P 001: 2P -50.107926035 Ry :3S 001: 3S -5.989022649 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.620 0.000 0.000 -85.620 :1S 002: 1S -804.518851879 Ry :2S 002: 2S -99.917667528 Ry :2PP002: 2P* -88.775976420 Ry :2P 002: 2P -86.433444192 Ry :3S 002: 3S -11.515556925 Ry :3PP002: 3P* -7.843088859 Ry :3P 002: 3P -7.528840818 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.923 0.000 0.000 44.923 :1S 003: 1S -91.802661655 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056229 0.000000 14883.186568 14889.242797 :RTO002: 2 27.393410 0.000000 31233.449893 31260.843303 :RTO003: 3 71.057706 0.000000 1081.933944 1152.991650 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345300 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230622 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278475 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346026 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230996 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783741 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000689 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000385 :DIS : CHARGE DISTANCE ( 0.0005472 for atom 1 spin 1) 0.0002182 :BIG check (qbig,qrms,qtot) 0.182D-03 0.226D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42149 DISTAN 0.0001652 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003162 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 1.0115 Expected 0.0193 Next 0.0122 All 1.0091 :INFO : Bounds 0.906D-01 0.200D+00 0.817D+01 0.906D-01 :DIRM : MEMORY 8/8 RESCALE 3.562 RED 1.011 PRED 0.019 NEXT 0.012 :INFO : DMIXM and Projections 0.906D-01 0.122D-01 :DIRP : |BROYD|= 0.464D-04 |PRATT|= 0.227D-03 ANGLE= 141.4 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.143D-02 ANGLE= 141.9 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278539 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345973 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230991 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.409722 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.057 0.000 0.000 17.057 partial forces :FOR003: 3.ATOM 89.444 0.000 0.000 -89.444 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.057 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.444 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.057000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.444000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE483:483. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42270E+00 :EFG001: EFG = 0.29499 *10**21 V / m**2 V20 TOT/SRF= 0.25547 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14750 0.00000 0.00000 -0.14750 0.00000 0.00000 0.00000 -0.14750 0.00000 0.00000 -0.14750 0.00000 0.00000 0.00000 0.29499 0.00000 0.00000 0.29499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17732 *10**21 V / m**2 V20 TOT/SRF= -1.88562 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08866 0.00000 0.00000 1.08866 0.00000 0.00000 0.00000 1.08866 0.00000 0.00000 1.08866 0.00000 0.00000 0.00000 -2.17732 0.00000 0.00000 -2.17732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12255 *10**21 V / m**2 V20 TOT/SRF= -0.97215 -0.02405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56127 0.00000 0.00000 0.56127 0.00000 0.00000 0.00000 0.56127 0.00000 0.00000 0.56127 0.00000 0.00000 0.00000 -1.12255 0.00000 0.00000 -1.12255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.690 0.000 0.000 102.690 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.399 0.000 0.000 -134.399 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131252E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131252E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227937E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227937E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883696E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883696E-02 :DEN : DENSITY INTEGRALS = -6085.449978 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52139 -0.54925 v5,v5c,v5x -1.21350 -0.45871 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69710 v5,v5c,v5x 0.00110 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992212 -5.0991865 -3.4996312 -3.4996312 -3.4935333 :EIG00006: -3.4935333 -3.4921077 -3.4907718 -2.6569850 -2.6569850 :EIG00011: -2.6567659 -2.6567659 -2.6544656 -2.6541723 -1.2935028 :EIG00016: -1.2933185 -1.2928243 -1.2925524 -1.2922991 -1.2922991 :EIG00021: -1.2919542 -1.2919542 -1.2913815 -1.2913251 -0.3411396 :EIG00026: -0.1913235 0.0511022 0.1607515 0.2198288 0.2198288 :EIG00031: 0.2368810 0.3188513 0.3269649 0.3269649 0.3349582 :EIG00036: 0.3940480 0.4073599 0.4073599 0.4361375 0.5386313 :EIG00041: 0.6562684 0.6798118 0.6798118 0.7232328 0.7358222 :EIG00046: 0.8017332 0.8206391 0.8206391 0.9997891 1.0036285 :EIG00051: 1.0964422 1.1741156 1.1741156 1.2265045 1.2308894 :EIG00056: 1.3162447 1.3192247 1.3192247 1.5213337 1.5213337 :EIG00061: 1.5232657 1.5232657 1.5713066 1.6143397 1.6514937 :EIG00066: 1.6514937 1.6726874 1.7213033 1.7273672 1.8539285 :EIG00071: 1.9641181 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182072 0.244200 2.00000000 :BAN00031: 31 0.222398 0.269076 2.00000000 :BAN00032: 32 0.235950 0.334422 2.00000000 :BAN00033: 33 0.265658 0.334422 2.00000000 :BAN00034: 34 0.273728 0.348412 2.00000000 :BAN00035: 35 0.288138 0.376602 2.00000000 :BAN00036: 36 0.299034 0.394052 1.93045824 :BAN00037: 37 0.339026 0.423047 1.89550100 :BAN00038: 38 0.339490 0.429794 1.86879179 :BAN00039: 39 0.369701 0.524394 0.19906354 :BAN00040: 40 0.370265 0.554719 0.10618542 :BAN00041: 41 0.440112 0.662236 0.00000000 :BAN00042: 42 0.440150 0.679841 0.00000000 :BAN00043: 43 0.601606 0.820700 0.00000000 :BAN00044: 44 0.605777 0.839694 0.00000000 :BAN00045: 45 0.631704 0.911841 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5085 6.2515 0.0254 2.1569 4.3516 0.0000 1.3191 1.2546 1.2165 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1632 -0.2511 6.0957 -3.4383 0.0150 -0.5043 0.0044 -0.6594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1789 0.4127 0.2130 6.2365 0.3250 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.162240 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6311 -0.2164 0.0770 -0.2020 9.9194 -1.2921 0.0002 -2.0334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3714 0.1369 1.0561 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.190237 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878415 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0409 -2.6364 0.0087 -0.2621 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3358 0.2222 0.0986 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117648 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302081430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2920920274 = 26.1780942338 sum_i Sigma_oo(i)*n(i)/2= 81.9457085352 *n/2= 81.7996257864 :EORB -0.662595299396 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396866164 Ry :2S 001: 2S -59.323315471 Ry :2PP001: 2P* -51.025334360 Ry :2P 001: 2P -50.107927430 Ry :3S 001: 3S -5.989023487 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.634 0.000 0.000 -85.634 :1S 002: 1S -804.518850360 Ry :2S 002: 2S -99.917666753 Ry :2PP002: 2P* -88.775975524 Ry :2P 002: 2P -86.433443310 Ry :3S 002: 3S -11.515557143 Ry :3PP002: 3P* -7.843089074 Ry :3P 002: 3P -7.528841043 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.933 0.000 0.000 44.933 :1S 003: 1S -91.802665218 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056216 0.000000 14883.186571 14889.242787 :RTO002: 2 27.393414 0.000000 31233.449866 31260.843280 :RTO003: 3 71.057741 0.000000 1081.933950 1152.991691 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242516 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345312 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230626 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278539 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345973 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230991 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000700 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000357 :DIS : CHARGE DISTANCE ( 0.0005532 for atom 1 spin 1) 0.0002196 :BIG check (qbig,qrms,qtot) 0.184D-03 0.228D-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 5.42149 DISTAN 0.0001679 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003194 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 1.0133 Expected 0.0122 Next 0.0119 All 1.0103 :INFO : Bounds 0.897D-01 0.200D+00 0.839D+01 0.897D-01 :DIRM : MEMORY 8/8 RESCALE 3.532 RED 1.013 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.897D-01 0.119D-01 :DIRP : |BROYD|= 0.217D-04 |PRATT|= 0.227D-03 ANGLE= 41.3 DEGREES :DIRB : |BROYD|= 0.808D-04 |PRATT|= 0.143D-02 ANGLE= 44.0 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278521 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345993 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230992 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.409723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.056 0.000 0.000 17.056 partial forces :FOR003: 3.ATOM 89.466 0.000 0.000 -89.466 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.056 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.466 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.056000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.466000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE484:484. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42270E+00 :EFG001: EFG = 0.29462 *10**21 V / m**2 V20 TOT/SRF= 0.25515 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14731 0.00000 0.00000 -0.14731 0.00000 0.00000 0.00000 -0.14731 0.00000 0.00000 -0.14731 0.00000 0.00000 0.00000 0.29462 0.00000 0.00000 0.29462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17731 *10**21 V / m**2 V20 TOT/SRF= -1.88560 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08865 0.00000 0.00000 1.08865 0.00000 0.00000 0.00000 1.08865 0.00000 0.00000 1.08865 0.00000 0.00000 0.00000 -2.17731 0.00000 0.00000 -2.17731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12256 *10**21 V / m**2 V20 TOT/SRF= -0.97216 -0.02405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56128 0.00000 0.00000 0.56128 0.00000 0.00000 0.00000 0.56128 0.00000 0.00000 0.56128 0.00000 0.00000 0.00000 -1.12256 0.00000 0.00000 -1.12256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.683 0.000 0.000 102.683 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.385 0.000 0.000 -134.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131158E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131158E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227927E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227927E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883676E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883676E-02 :DEN : DENSITY INTEGRALS = -6085.450033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52139 -0.54925 v5,v5c,v5x -1.21351 -0.45871 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69710 v5,v5c,v5x 0.00110 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992208 -5.0991861 -3.4996315 -3.4996315 -3.4935336 :EIG00006: -3.4935336 -3.4921066 -3.4907708 -2.6569845 -2.6569845 :EIG00011: -2.6567654 -2.6567654 -2.6544653 -2.6541720 -1.2935025 :EIG00016: -1.2933182 -1.2928240 -1.2925521 -1.2922990 -1.2922990 :EIG00021: -1.2919541 -1.2919541 -1.2913816 -1.2913252 -0.3411398 :EIG00026: -0.1913233 0.0511018 0.1607504 0.2198289 0.2198289 :EIG00031: 0.2368802 0.3188519 0.3269651 0.3269651 0.3349589 :EIG00036: 0.3940473 0.4073599 0.4073599 0.4361370 0.5386313 :EIG00041: 0.6562681 0.6798123 0.6798123 0.7232334 0.7358219 :EIG00046: 0.8017338 0.8206389 0.8206389 0.9997891 1.0036282 :EIG00051: 1.0964422 1.1741153 1.1741153 1.2265049 1.2308893 :EIG00056: 1.3162449 1.3192249 1.3192249 1.5213335 1.5213335 :EIG00061: 1.5232657 1.5232657 1.5713065 1.6143389 1.6514937 :EIG00066: 1.6514937 1.6726878 1.7213031 1.7273669 1.8539283 :EIG00071: 1.9641183 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182071 0.244200 2.00000000 :BAN00031: 31 0.222398 0.269076 2.00000000 :BAN00032: 32 0.235949 0.334423 2.00000000 :BAN00033: 33 0.265657 0.334423 2.00000000 :BAN00034: 34 0.273727 0.348413 2.00000000 :BAN00035: 35 0.288138 0.376602 2.00000000 :BAN00036: 36 0.299034 0.394052 1.93045827 :BAN00037: 37 0.339026 0.423046 1.89550286 :BAN00038: 38 0.339490 0.429794 1.86879520 :BAN00039: 39 0.369702 0.524395 0.19905859 :BAN00040: 40 0.370265 0.554718 0.10618507 :BAN00041: 41 0.440113 0.662236 0.00000000 :BAN00042: 42 0.440150 0.679841 0.00000000 :BAN00043: 43 0.601606 0.820700 0.00000000 :BAN00044: 44 0.605778 0.839693 0.00000000 :BAN00045: 45 0.631703 0.911840 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235162 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5085 6.2515 0.0254 2.1569 4.3516 0.0000 1.3191 1.2546 1.2165 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1632 -0.2511 6.0957 -3.4383 0.0150 -0.5043 0.0044 -0.6594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1789 0.4127 0.2130 6.2365 0.3250 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.162687 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6311 -0.2164 0.0770 -0.2020 9.9194 -1.2921 0.0002 -2.0334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3714 0.1369 1.0561 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.190310 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878415 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0409 -2.6364 0.0087 -0.2621 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3358 0.2222 0.0986 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117646 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302073156 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2920920274 = 26.1780942338 sum_i Sigma_oo(i)*n(i)/2= 81.9457085352 *n/2= 81.7996257864 :EORB -0.662595299396 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396863492 Ry :2S 001: 2S -59.323313510 Ry :2PP001: 2P* -51.025332289 Ry :2P 001: 2P -50.107925369 Ry :3S 001: 3S -5.989023253 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.629 0.000 0.000 -85.629 :1S 002: 1S -804.518850973 Ry :2S 002: 2S -99.917667021 Ry :2PP002: 2P* -88.775975845 Ry :2P 002: 2P -86.433443624 Ry :3S 002: 3S -11.515557039 Ry :3PP002: 3P* -7.843088968 Ry :3P 002: 3P -7.528840933 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.930 0.000 0.000 44.930 :1S 003: 1S -91.802663207 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056225 0.000000 14883.186530 14889.242755 :RTO002: 2 27.393408 0.000000 31233.449856 31260.843264 :RTO003: 3 71.057719 0.000000 1081.933948 1152.991667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345322 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230617 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278521 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345993 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230992 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005505 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000705 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000367 :DIS : CHARGE DISTANCE ( 0.0005505 for atom 1 spin 1) 0.0002193 :BIG check (qbig,qrms,qtot) 0.184D-03 0.227D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42149 DISTAN 0.0001666 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003177 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 0.9934 Expected 0.0119 Next 0.0124 All 0.9947 :INFO : Bounds 0.902D-01 0.200D+00 0.808D+01 0.902D-01 :DIRM : MEMORY 8/8 RESCALE 3.777 RED 0.993 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.902D-01 0.124D-01 :DIRP : |BROYD|= 0.145D-04 |PRATT|= 0.242D-03 ANGLE= 153.5 DEGREES :DIRB : |BROYD|= 0.694D-04 |PRATT|= 0.143D-02 ANGLE= 151.2 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278528 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345976 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231002 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.409723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.054 0.000 0.000 17.054 partial forces :FOR003: 3.ATOM 89.455 0.000 0.000 -89.455 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.054 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.455 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.054000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.455000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE485:485. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42270E+00 :EFG001: EFG = 0.29516 *10**21 V / m**2 V20 TOT/SRF= 0.25561 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14758 0.00000 0.00000 -0.14758 0.00000 0.00000 0.00000 -0.14758 0.00000 0.00000 -0.14758 0.00000 0.00000 0.00000 0.29516 0.00000 0.00000 0.29516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17727 *10**21 V / m**2 V20 TOT/SRF= -1.88557 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08864 0.00000 0.00000 1.08864 0.00000 0.00000 0.00000 1.08864 0.00000 0.00000 1.08864 0.00000 0.00000 0.00000 -2.17727 0.00000 0.00000 -2.17727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12255 *10**21 V / m**2 V20 TOT/SRF= -0.97216 -0.02405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56128 0.00000 0.00000 0.56128 0.00000 0.00000 0.00000 0.56128 0.00000 0.00000 0.56128 0.00000 0.00000 0.00000 -1.12255 0.00000 0.00000 -1.12255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.701 0.000 0.000 102.701 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.396 0.000 0.000 -134.396 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131240E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131240E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227951E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883690E-02 :DEN : DENSITY INTEGRALS = -6085.450028 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52139 -0.54925 v5,v5c,v5x -1.21351 -0.45871 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69710 v5,v5c,v5x 0.00110 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992210 -5.0991862 -3.4996308 -3.4996308 -3.4935329 :EIG00006: -3.4935329 -3.4921078 -3.4907720 -2.6569847 -2.6569847 :EIG00011: -2.6567655 -2.6567655 -2.6544654 -2.6541721 -1.2935023 :EIG00016: -1.2933180 -1.2928238 -1.2925519 -1.2922987 -1.2922987 :EIG00021: -1.2919539 -1.2919539 -1.2913812 -1.2913249 -0.3411395 :EIG00026: -0.1913231 0.0511020 0.1607514 0.2198288 0.2198288 :EIG00031: 0.2368811 0.3188513 0.3269651 0.3269651 0.3349583 :EIG00036: 0.3940484 0.4073600 0.4073600 0.4361378 0.5386312 :EIG00041: 0.6562684 0.6798122 0.6798122 0.7232330 0.7358225 :EIG00046: 0.8017335 0.8206390 0.8206390 0.9997891 1.0036283 :EIG00051: 1.0964421 1.1741156 1.1741156 1.2265047 1.2308893 :EIG00056: 1.3162449 1.3192249 1.3192249 1.5213337 1.5213337 :EIG00061: 1.5232656 1.5232656 1.5713066 1.6143395 1.6514937 :EIG00066: 1.6514937 1.6726875 1.7213033 1.7273672 1.8539283 :EIG00071: 1.9641182 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182072 0.244200 2.00000000 :BAN00031: 31 0.222398 0.269076 2.00000000 :BAN00032: 32 0.235950 0.334423 2.00000000 :BAN00033: 33 0.265658 0.334423 2.00000000 :BAN00034: 34 0.273728 0.348412 2.00000000 :BAN00035: 35 0.288138 0.376602 2.00000000 :BAN00036: 36 0.299034 0.394053 1.93045834 :BAN00037: 37 0.339026 0.423047 1.89550063 :BAN00038: 38 0.339490 0.429794 1.86879099 :BAN00039: 39 0.369701 0.524395 0.19906421 :BAN00040: 40 0.370265 0.554719 0.10618583 :BAN00041: 41 0.440112 0.662236 0.00000000 :BAN00042: 42 0.440150 0.679841 0.00000000 :BAN00043: 43 0.601606 0.820700 0.00000000 :BAN00044: 44 0.605777 0.839694 0.00000000 :BAN00045: 45 0.631704 0.911841 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5085 6.2515 0.0254 2.1569 4.3516 0.0000 1.3191 1.2546 1.2165 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1632 -0.2511 6.0957 -3.4383 0.0150 -0.5043 0.0044 -0.6594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1789 0.4127 0.2130 6.2365 0.3250 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.162089 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6311 -0.2164 0.0770 -0.2020 9.9194 -1.2921 0.0002 -2.0334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3714 0.1369 1.0561 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.190281 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878415 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0409 -2.6364 0.0087 -0.2621 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3358 0.2222 0.0986 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117648 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302063740 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2920920274 = 26.1780942338 sum_i Sigma_oo(i)*n(i)/2= 81.9457085352 *n/2= 81.7996257864 :EORB -0.662595299396 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396864497 Ry :2S 001: 2S -59.323314181 Ry :2PP001: 2P* -51.025333008 Ry :2P 001: 2P -50.107926084 Ry :3S 001: 3S -5.989023230 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.641 0.000 0.000 -85.641 :1S 002: 1S -804.518851024 Ry :2S 002: 2S -99.917667068 Ry :2PP002: 2P* -88.775975900 Ry :2P 002: 2P -86.433443678 Ry :3S 002: 3S -11.515556790 Ry :3PP002: 3P* -7.843088716 Ry :3P 002: 3P -7.528840675 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.932 0.000 0.000 44.932 :1S 003: 1S -91.802663623 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056220 0.000000 14883.186550 14889.242770 :RTO002: 2 27.393402 0.000000 31233.449885 31260.843287 :RTO003: 3 71.057727 0.000000 1081.933947 1152.991674 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242528 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345314 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230614 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278528 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345976 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231002 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005516 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000714 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000369 :DIS : CHARGE DISTANCE ( 0.0005516 for atom 1 spin 1) 0.0002199 :BIG check (qbig,qrms,qtot) 0.184D-03 0.228D-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 5.42149 DISTAN 0.0001676 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003194 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 1.0057 Expected 0.0124 Next 0.0126 All 1.0053 :INFO : Bounds 0.897D-01 0.200D+00 0.795D+01 0.897D-01 :DIRM : MEMORY 8/8 RESCALE 4.101 RED 1.006 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.897D-01 0.126D-01 :DIRP : |BROYD|= 0.121D-04 |PRATT|= 0.263D-03 ANGLE= 51.8 DEGREES :DIRB : |BROYD|= 0.453D-04 |PRATT|= 0.144D-02 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278506 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345994 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230989 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.409723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.060 0.000 0.000 17.060 partial forces :FOR003: 3.ATOM 89.464 0.000 0.000 -89.464 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.060 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.464 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.060000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.464000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE486:486. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42270E+00 :EFG001: EFG = 0.29489 *10**21 V / m**2 V20 TOT/SRF= 0.25539 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14745 0.00000 0.00000 -0.14745 0.00000 0.00000 0.00000 -0.14745 0.00000 0.00000 -0.14745 0.00000 0.00000 0.00000 0.29489 0.00000 0.00000 0.29489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17722 *10**21 V / m**2 V20 TOT/SRF= -1.88553 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08861 0.00000 0.00000 1.08861 0.00000 0.00000 0.00000 1.08861 0.00000 0.00000 1.08861 0.00000 0.00000 0.00000 -2.17722 0.00000 0.00000 -2.17722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12256 *10**21 V / m**2 V20 TOT/SRF= -0.97217 -0.02405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56128 0.00000 0.00000 0.56128 0.00000 0.00000 0.00000 0.56128 0.00000 0.00000 0.56128 0.00000 0.00000 0.00000 -1.12256 0.00000 0.00000 -1.12256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.680 0.000 0.000 102.680 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.387 0.000 0.000 -134.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227954E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883682E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883682E-02 :DEN : DENSITY INTEGRALS = -6085.450024 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52139 -0.54925 v5,v5c,v5x -1.21351 -0.45871 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69710 v5,v5c,v5x 0.00110 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992205 -5.0991857 -3.4996312 -3.4996312 -3.4935333 :EIG00006: -3.4935333 -3.4921072 -3.4907714 -2.6569842 -2.6569842 :EIG00011: -2.6567650 -2.6567650 -2.6544649 -2.6541716 -1.2935026 :EIG00016: -1.2933183 -1.2928241 -1.2925522 -1.2922990 -1.2922990 :EIG00021: -1.2919542 -1.2919542 -1.2913815 -1.2913252 -0.3411399 :EIG00026: -0.1913235 0.0511019 0.1607508 0.2198287 0.2198287 :EIG00031: 0.2368806 0.3188516 0.3269650 0.3269650 0.3349585 :EIG00036: 0.3940478 0.4073598 0.4073598 0.4361374 0.5386313 :EIG00041: 0.6562681 0.6798121 0.6798121 0.7232332 0.7358220 :EIG00046: 0.8017335 0.8206390 0.8206390 0.9997890 1.0036284 :EIG00051: 1.0964422 1.1741153 1.1741153 1.2265048 1.2308893 :EIG00056: 1.3162447 1.3192248 1.3192248 1.5213335 1.5213335 :EIG00061: 1.5232657 1.5232657 1.5713065 1.6143391 1.6514937 :EIG00066: 1.6514937 1.6726877 1.7213031 1.7273669 1.8539284 :EIG00071: 1.9641182 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182072 0.244200 2.00000000 :BAN00031: 31 0.222398 0.269076 2.00000000 :BAN00032: 32 0.235950 0.334422 2.00000000 :BAN00033: 33 0.265657 0.334422 2.00000000 :BAN00034: 34 0.273727 0.348412 2.00000000 :BAN00035: 35 0.288138 0.376602 2.00000000 :BAN00036: 36 0.299034 0.394052 1.93045836 :BAN00037: 37 0.339026 0.423046 1.89550174 :BAN00038: 38 0.339490 0.429794 1.86879310 :BAN00039: 39 0.369702 0.524395 0.19906137 :BAN00040: 40 0.370265 0.554718 0.10618544 :BAN00041: 41 0.440113 0.662236 0.00000000 :BAN00042: 42 0.440150 0.679841 0.00000000 :BAN00043: 43 0.601606 0.820700 0.00000000 :BAN00044: 44 0.605778 0.839693 0.00000000 :BAN00045: 45 0.631704 0.911841 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5085 6.2515 0.0254 2.1569 4.3516 0.0000 1.3191 1.2546 1.2165 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1632 -0.2511 6.0957 -3.4383 0.0150 -0.5043 0.0044 -0.6594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1789 0.4127 0.2130 6.2365 0.3250 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.162377 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6311 -0.2164 0.0770 -0.2020 9.9194 -1.2921 0.0002 -2.0334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3714 0.1369 1.0561 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.190281 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878415 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0409 -2.6364 0.0087 -0.2621 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3358 0.2222 0.0986 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117647 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302068020 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2920920274 = 26.1780942338 sum_i Sigma_oo(i)*n(i)/2= 81.9457085352 *n/2= 81.7996257864 :EORB -0.662595299396 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396864999 Ry :2S 001: 2S -59.323314525 Ry :2PP001: 2P* -51.025333380 Ry :2P 001: 2P -50.107926452 Ry :3S 001: 3S -5.989023263 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.629 0.000 0.000 -85.629 :1S 002: 1S -804.518850401 Ry :2S 002: 2S -99.917666643 Ry :2PP002: 2P* -88.775975434 Ry :2P 002: 2P -86.433443218 Ry :3S 002: 3S -11.515557042 Ry :3PP002: 3P* -7.843088976 Ry :3P 002: 3P -7.528840947 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.930 0.000 0.000 44.930 :1S 003: 1S -91.802662927 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056222 0.000000 14883.186548 14889.242770 :RTO002: 2 27.393413 0.000000 31233.449846 31260.843260 :RTO003: 3 71.057706 0.000000 1081.933948 1152.991654 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345313 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230625 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278506 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345994 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230989 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000696 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000359 :DIS : CHARGE DISTANCE ( 0.0005509 for atom 1 spin 1) 0.0002188 :BIG check (qbig,qrms,qtot) 0.184D-03 0.227D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42149 DISTAN 0.0001671 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003184 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 0.9968 Expected 0.0126 Next 0.0158 All 0.9970 :INFO : Bounds 0.900D-01 0.200D+00 0.632D+01 0.900D-01 :DIRM : MEMORY 8/8 RESCALE 4.400 RED 0.997 PRED 0.013 NEXT 0.016 :INFO : DMIXM and Projections 0.900D-01 0.158D-01 :DIRP : |BROYD|= 0.430D-04 |PRATT|= 0.282D-03 ANGLE= 31.5 DEGREES :DIRB : |BROYD|= 0.206D-03 |PRATT|= 0.144D-02 ANGLE= 24.4 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346003 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230977 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.409723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.051 0.000 0.000 17.051 partial forces :FOR003: 3.ATOM 89.457 0.000 0.000 -89.457 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.051 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.457 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.051000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.457000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE487:487. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42270E+00 :EFG001: EFG = 0.29427 *10**21 V / m**2 V20 TOT/SRF= 0.25485 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14714 0.00000 0.00000 -0.14714 0.00000 0.00000 0.00000 -0.14714 0.00000 0.00000 -0.14714 0.00000 0.00000 0.00000 0.29427 0.00000 0.00000 0.29427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17761 *10**21 V / m**2 V20 TOT/SRF= -1.88587 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08881 0.00000 0.00000 1.08881 0.00000 0.00000 0.00000 1.08881 0.00000 0.00000 1.08881 0.00000 0.00000 0.00000 -2.17761 0.00000 0.00000 -2.17761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12256 *10**21 V / m**2 V20 TOT/SRF= -0.97216 -0.02405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56128 0.00000 0.00000 0.56128 0.00000 0.00000 0.00000 0.56128 0.00000 0.00000 0.56128 0.00000 0.00000 0.00000 -1.12256 0.00000 0.00000 -1.12256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.651 0.000 0.000 102.651 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.374 0.000 0.000 -134.374 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131086E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227782E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227782E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883666E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883666E-02 :DEN : DENSITY INTEGRALS = -6085.449998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52139 -0.54925 v5,v5c,v5x -1.21351 -0.45871 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69710 v5,v5c,v5x 0.00110 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992210 -5.0991863 -3.4996316 -3.4996316 -3.4935338 :EIG00006: -3.4935338 -3.4921066 -3.4907708 -2.6569847 -2.6569847 :EIG00011: -2.6567656 -2.6567656 -2.6544655 -2.6541722 -1.2935033 :EIG00016: -1.2933190 -1.2928248 -1.2925529 -1.2922996 -1.2922996 :EIG00021: -1.2919548 -1.2919548 -1.2913821 -1.2913258 -0.3411403 :EIG00026: -0.1913239 0.0511020 0.1607499 0.2198285 0.2198285 :EIG00031: 0.2368802 0.3188519 0.3269648 0.3269648 0.3349587 :EIG00036: 0.3940469 0.4073596 0.4073596 0.4361371 0.5386316 :EIG00041: 0.6562677 0.6798120 0.6798120 0.7232335 0.7358214 :EIG00046: 0.8017334 0.8206393 0.8206393 0.9997890 1.0036284 :EIG00051: 1.0964424 1.1741149 1.1741149 1.2265050 1.2308895 :EIG00056: 1.3162445 1.3192246 1.3192246 1.5213333 1.5213333 :EIG00061: 1.5232661 1.5232661 1.5713065 1.6143383 1.6514938 :EIG00066: 1.6514938 1.6726878 1.7213032 1.7273662 1.8539286 :EIG00071: 1.9641184 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182071 0.244200 2.00000000 :BAN00031: 31 0.222398 0.269076 2.00000000 :BAN00032: 32 0.235949 0.334422 2.00000000 :BAN00033: 33 0.265657 0.334422 2.00000000 :BAN00034: 34 0.273727 0.348412 2.00000000 :BAN00035: 35 0.288138 0.376602 2.00000000 :BAN00036: 36 0.299034 0.394051 1.93045842 :BAN00037: 37 0.339025 0.423046 1.89550333 :BAN00038: 38 0.339489 0.429794 1.86879611 :BAN00039: 39 0.369702 0.524395 0.19905746 :BAN00040: 40 0.370265 0.554718 0.10618467 :BAN00041: 41 0.440113 0.662235 0.00000000 :BAN00042: 42 0.440150 0.679841 0.00000000 :BAN00043: 43 0.601606 0.820700 0.00000000 :BAN00044: 44 0.605778 0.839693 0.00000000 :BAN00045: 45 0.631704 0.911840 0.00000000 Energy to separate low and high energystates: -0.00625 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235163 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5085 6.2515 0.0254 2.1569 4.3516 0.0000 1.3191 1.2546 1.2165 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1632 -0.2511 6.0957 -3.4383 0.0150 -0.5043 0.0044 -0.6594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1789 0.4127 0.2130 6.2365 0.3250 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.162745 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6311 -0.2164 0.0770 -0.2020 9.9194 -1.2921 0.0002 -2.0334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3714 0.1369 1.0561 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.190279 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878414 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0409 -2.6364 0.0087 -0.2621 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3358 0.2222 0.0986 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117644 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302098706 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2920920274 = 26.1780942338 sum_i Sigma_oo(i)*n(i)/2= 81.9457085352 *n/2= 81.7996257864 :EORB -0.662595299396 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396863368 Ry :2S 001: 2S -59.323313267 Ry :2PP001: 2P* -51.025332056 Ry :2P 001: 2P -50.107925135 Ry :3S 001: 3S -5.989023339 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.605 0.000 0.000 -85.605 :1S 002: 1S -804.518850755 Ry :2S 002: 2S -99.917667058 Ry :2PP002: 2P* -88.775975834 Ry :2P 002: 2P -86.433443619 Ry :3S 002: 3S -11.515557698 Ry :3PP002: 3P* -7.843089630 Ry :3P 002: 3P -7.528841604 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.926 0.000 0.000 44.926 :1S 003: 1S -91.802664116 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056227 0.000000 14883.186520 14889.242746 :RTO002: 2 27.393424 0.000000 31233.449811 31260.843235 :RTO003: 3 71.057728 0.000000 1081.933952 1152.991680 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242500 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345328 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230630 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346003 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230977 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005499 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000688 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000361 :DIS : CHARGE DISTANCE ( 0.0005499 for atom 1 spin 1) 0.0002183 :BIG check (qbig,qrms,qtot) 0.183D-03 0.227D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42148 DISTAN 0.0001649 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003143 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 0.9872 Expected 0.0158 Next 0.0094 All 0.9871 :INFO : Bounds 0.912D-01 0.200D+00 0.106D+02 0.912D-01 :DIRM : MEMORY 8/8 RESCALE 4.576 RED 0.987 PRED 0.016 NEXT 0.009 :INFO : DMIXM and Projections 0.912D-01 0.941D-02 :DIRP : |BROYD|= 0.777D-04 |PRATT|= 0.293D-03 ANGLE= 144.8 DEGREES :DIRB : |BROYD|= 0.397D-03 |PRATT|= 0.144D-02 ANGLE= 154.3 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278596 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345955 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231002 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.409723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.046 0.000 0.000 17.046 partial forces :FOR003: 3.ATOM 89.448 0.000 0.000 -89.448 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.046 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.448 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.046000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.448000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE488:488. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42270E+00 :EFG001: EFG = 0.29530 *10**21 V / m**2 V20 TOT/SRF= 0.25574 0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14765 0.00000 0.00000 -0.14765 0.00000 0.00000 0.00000 -0.14765 0.00000 0.00000 -0.14765 0.00000 0.00000 0.00000 0.29530 0.00000 0.00000 0.29530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17752 *10**21 V / m**2 V20 TOT/SRF= -1.88579 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08876 0.00000 0.00000 1.08876 0.00000 0.00000 0.00000 1.08876 0.00000 0.00000 1.08876 0.00000 0.00000 0.00000 -2.17752 0.00000 0.00000 -2.17752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12250 *10**21 V / m**2 V20 TOT/SRF= -0.97211 -0.02405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56125 0.00000 0.00000 0.56125 0.00000 0.00000 0.00000 0.56125 0.00000 0.00000 0.56125 0.00000 0.00000 0.00000 -1.12250 0.00000 0.00000 -1.12250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.733 0.000 0.000 102.733 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.407 0.000 0.000 -134.407 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131468E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131468E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227982E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3227982E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883695E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883695E-02 :DEN : DENSITY INTEGRALS = -6085.450033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45871 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52139 -0.54925 v5,v5c,v5x -1.21351 -0.45871 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69820 -0.69710 v5,v5c,v5x 0.00110 0.69820 -0.69710 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992208 -5.0991861 -3.4996308 -3.4996308 -3.4935329 :EIG00006: -3.4935329 -3.4921079 -3.4907721 -2.6569844 -2.6569844 :EIG00011: -2.6567653 -2.6567653 -2.6544652 -2.6541719 -1.2935018 :EIG00016: -1.2933174 -1.2928232 -1.2925514 -1.2922981 -1.2922981 :EIG00021: -1.2919532 -1.2919532 -1.2913806 -1.2913242 -0.3411390 :EIG00026: -0.1913226 0.0511021 0.1607522 0.2198293 0.2198293 :EIG00031: 0.2368814 0.3188513 0.3269655 0.3269655 0.3349585 :EIG00036: 0.3940488 0.4073603 0.4073603 0.4361378 0.5386310 :EIG00041: 0.6562688 0.6798123 0.6798123 0.7232328 0.7358229 :EIG00046: 0.8017338 0.8206389 0.8206389 0.9997893 1.0036283 :EIG00051: 1.0964422 1.1741161 1.1741161 1.2265046 1.2308891 :EIG00056: 1.3162453 1.3192251 1.3192251 1.5213341 1.5213341 :EIG00061: 1.5232655 1.5232655 1.5713067 1.6143403 1.6514937 :EIG00066: 1.6514937 1.6726875 1.7213034 1.7273680 1.8539281 :EIG00071: 1.9641183 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182073 0.244201 2.00000000 :BAN00031: 31 0.222398 0.269076 2.00000000 :BAN00032: 32 0.235950 0.334423 2.00000000 :BAN00033: 33 0.265658 0.334423 2.00000000 :BAN00034: 34 0.273728 0.348413 2.00000000 :BAN00035: 35 0.288138 0.376602 2.00000000 :BAN00036: 36 0.299034 0.394053 1.93045815 :BAN00037: 37 0.339026 0.423047 1.89550007 :BAN00038: 38 0.339491 0.429795 1.86878998 :BAN00039: 39 0.369702 0.524395 0.19906574 :BAN00040: 40 0.370265 0.554719 0.10618606 :BAN00041: 41 0.440112 0.662236 0.00000000 :BAN00042: 42 0.440150 0.679841 0.00000000 :BAN00043: 43 0.601606 0.820700 0.00000000 :BAN00044: 44 0.605777 0.839694 0.00000000 :BAN00045: 45 0.631703 0.911841 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48212 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4437 6.5085 6.2515 0.0254 2.1569 4.3516 0.0000 1.3191 1.2546 1.2165 2.4613 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1632 -0.2511 6.0957 -3.4383 0.0150 -0.5043 0.0044 -0.6594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1789 0.4127 0.2130 6.2365 0.3250 0.0210 0.2635 :VZZ001: EFG INSIDE SPHERE 1 = 0.162032 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6311 -0.2164 0.0770 -0.2020 9.9194 -1.2921 0.0002 -2.0334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3714 0.1369 1.0561 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.190294 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878416 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1362 -4.7866 6.0409 -2.6364 0.0087 -0.2621 0.0015 -0.4343 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3358 0.2222 0.0986 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117646 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302039234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2920920274 = 26.1780942338 sum_i Sigma_oo(i)*n(i)/2= 81.9457085352 *n/2= 81.7996257864 :EORB -0.662595299396 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396867943 Ry :2S 001: 2S -59.323316285 Ry :2PP001: 2P* -51.025335302 Ry :2P 001: 2P -50.107928360 Ry :3S 001: 3S -5.989023354 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.662 0.000 0.000 -85.662 :1S 002: 1S -804.518850366 Ry :2S 002: 2S -99.917666314 Ry :2PP002: 2P* -88.775975150 Ry :2P 002: 2P -86.433442928 Ry :3S 002: 3S -11.515556150 Ry :3PP002: 3P* -7.843088084 Ry :3P 002: 3P -7.528840047 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.935 0.000 0.000 44.935 :1S 003: 1S -91.802662195 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056212 0.000000 14883.186654 14889.242865 :RTO002: 2 27.393398 0.000000 31233.449993 31260.843391 :RTO003: 3 71.057718 0.000000 1081.933938 1152.991656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5242538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345307 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230610 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8784161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278596 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345955 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231002 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005546 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000720 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000392 :DIS : CHARGE DISTANCE ( 0.0005546 for atom 1 spin 1) 0.0002219 :BIG check (qbig,qrms,qtot) 0.185D-03 0.229D-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 5.42148 DISTAN 0.0001687 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0003224 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 1.0243 Expected 0.0094 Next 0.1964 All 1.0258 :INFO : Bounds 0.889D-01 0.200D+00 0.509D+00 0.889D-01 :DIRM : MEMORY 8/8 RESCALE 4.700 RED 1.024 PRED 0.009 NEXT 0.196 :INFO : DMIXM and Projections 0.889D-01 0.196D+00 :DIRP : |BROYD|= 0.299D-02 |PRATT|= 0.300D-03 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.140D-01 |PRATT|= 0.144D-02 ANGLE= 19.6 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278161 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347552 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230087 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783280 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.409723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.071 0.000 0.000 17.071 partial forces :FOR003: 3.ATOM 89.472 0.000 0.000 -89.472 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.071 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.472 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.071000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.472000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE489:489. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.24310 *10**21 V / m**2 V20 TOT/SRF= 0.21053 0.02257 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12155 0.00000 0.00000 -0.12155 0.00000 0.00000 0.00000 -0.12155 0.00000 0.00000 -0.12155 0.00000 0.00000 0.00000 0.24310 0.00000 0.00000 0.24310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19341 *10**21 V / m**2 V20 TOT/SRF= -1.89955 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09671 0.00000 0.00000 1.09671 0.00000 0.00000 0.00000 1.09671 0.00000 0.00000 1.09671 0.00000 0.00000 0.00000 -2.19341 0.00000 0.00000 -2.19341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12301 *10**21 V / m**2 V20 TOT/SRF= -0.97256 -0.02395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56151 0.00000 0.00000 0.56151 0.00000 0.00000 0.00000 0.56151 0.00000 0.00000 0.56151 0.00000 0.00000 0.00000 -1.12301 0.00000 0.00000 -1.12301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.004 0.000 0.000 99.004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.847 0.000 0.000 -132.847 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121601E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121601E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219947E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882023E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882023E-02 :DEN : DENSITY INTEGRALS = -6085.449815 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52161 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52161 -0.54931 v5,v5c,v5x -1.21365 -0.45883 -0.75482 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69819 -0.69709 v5,v5c,v5x 0.00110 0.69819 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992023 -5.0991676 -3.4996719 -3.4996719 -3.4935735 :EIG00006: -3.4935735 -3.4920153 -3.4906793 -2.6569645 -2.6569645 :EIG00011: -2.6567454 -2.6567454 -2.6544510 -2.6541577 -1.2935462 :EIG00016: -1.2933618 -1.2928679 -1.2925961 -1.2923413 -1.2923413 :EIG00021: -1.2919964 -1.2919964 -1.2914231 -1.2913667 -0.3411880 :EIG00026: -0.1913607 0.0511032 0.1606450 0.2198099 0.2198099 :EIG00031: 0.2368099 0.3188984 0.3269513 0.3269513 0.3349931 :EIG00036: 0.3939592 0.4073405 0.4073405 0.4360911 0.5386678 :EIG00041: 0.6562279 0.6798202 0.6798202 0.7232800 0.7357587 :EIG00046: 0.8017399 0.8206580 0.8206580 0.9997888 1.0036316 :EIG00051: 1.0964646 1.1740706 1.1740706 1.2265378 1.2309077 :EIG00056: 1.3162243 1.3192157 1.3192157 1.5213100 1.5213100 :EIG00061: 1.5232996 1.5232996 1.5713043 1.6142588 1.6515057 :EIG00066: 1.6515057 1.6727189 1.7212941 1.7273027 1.8539510 :EIG00071: 1.9641374 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181983 0.244176 2.00000000 :BAN00031: 31 0.222384 0.269066 2.00000000 :BAN00032: 32 0.235899 0.334411 2.00000000 :BAN00033: 33 0.265617 0.334411 2.00000000 :BAN00034: 34 0.273700 0.348427 2.00000000 :BAN00035: 35 0.288129 0.376601 2.00000000 :BAN00036: 36 0.299068 0.393963 1.93046964 :BAN00037: 37 0.338993 0.423009 1.89569245 :BAN00038: 38 0.339440 0.429747 1.86913815 :BAN00039: 39 0.369712 0.524404 0.19858741 :BAN00040: 40 0.370276 0.554721 0.10611235 :BAN00041: 41 0.440145 0.662198 0.00000000 :BAN00042: 42 0.440182 0.679849 0.00000000 :BAN00043: 43 0.601622 0.820726 0.00000000 :BAN00044: 44 0.605807 0.839684 0.00000000 :BAN00045: 45 0.631723 0.911820 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88797 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5086 6.2514 0.0254 2.1569 4.3516 0.0000 1.3188 1.2553 1.2166 2.4607 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1633 -0.2511 6.0958 -3.4383 0.0150 -0.5043 0.0044 -0.6595 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2805 0.1789 0.4128 0.2130 6.2364 0.3250 0.0210 0.2634 :VZZ001: EFG INSIDE SPHERE 1 = 0.205721 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124330 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0025 1.1331 9.9773 0.0093 0.3881 0.7450 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6310 -0.2164 0.0770 -0.2020 9.9194 -1.2921 0.0002 -2.0330 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3714 0.1369 1.0561 0.2174 0.0579 0.3051 0.0091 0.3230 :VZZ002: EFG INSIDE SPHERE 2 = -2.190917 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878316 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3766 0.1073 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1361 -4.7867 6.0409 -2.6364 0.0087 -0.2621 0.0015 -0.4344 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2407 0.1896 0.3358 0.2222 0.0986 0.2565 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117438 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303361362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2920920274 = 26.1780942338 sum_i Sigma_oo(i)*n(i)/2= 81.9457085352 *n/2= 81.7996257864 :EORB -0.662595299396 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396759404 Ry :2S 001: 2S -59.323220099 Ry :2PP001: 2P* -51.025236415 Ry :2P 001: 2P -50.107829730 Ry :3S 001: 3S -5.989014159 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.075 0.000 0.000 -83.075 :1S 002: 1S -804.518862454 Ry :2S 002: 2S -99.917683607 Ry :2PP002: 2P* -88.775991260 Ry :2P 002: 2P -86.433459190 Ry :3S 002: 3S -11.515598749 Ry :3PP002: 3P* -7.843130931 Ry :3P 002: 3P -7.528883333 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.498 0.000 0.000 44.498 :1S 003: 1S -91.802651217 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.056877 0.000000 14883.184143 14889.241020 :RTO002: 2 27.394378 0.000000 31233.446805 31260.841183 :RTO003: 3 71.056857 0.000000 1081.934146 1152.991003 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5241121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231282 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278161 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347552 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230087 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783280 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001258 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000311 :DIS : CHARGE DISTANCE ( 0.0003426 for atom 1 spin 1) 0.0001665 :BIG check (qbig,qrms,qtot) 0.114D-03 0.150D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42132 DISTAN 0.0000285 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0000556 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 0.1706 Expected 0.1964 Next 0.9912 All 0.1723 :INFO : Bounds 0.178D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.704 RED 0.171 PRED 0.196 NEXT 0.991 :INFO : DMIXM and Projections 0.101D+00 0.991D+00 :DIRP : |BROYD|= 0.663D-04 |PRATT|= 0.576D-04 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.317D-03 |PRATT|= 0.282D-03 ANGLE= 16.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230193 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783270 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.409743 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.929 0.000 0.000 15.929 partial forces :FOR003: 3.ATOM 88.349 0.000 0.000 -88.349 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.929 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.349 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.929000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.349000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE490:490. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.24130 *10**21 V / m**2 V20 TOT/SRF= 0.20897 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12065 0.00000 0.00000 -0.12065 0.00000 0.00000 0.00000 -0.12065 0.00000 0.00000 -0.12065 0.00000 0.00000 0.00000 0.24130 0.00000 0.00000 0.24130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19357 *10**21 V / m**2 V20 TOT/SRF= -1.89969 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09679 0.00000 0.00000 1.09679 0.00000 0.00000 0.00000 1.09679 0.00000 0.00000 1.09679 0.00000 0.00000 0.00000 -2.19357 0.00000 0.00000 -2.19357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12289 *10**21 V / m**2 V20 TOT/SRF= -0.97245 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56144 0.00000 0.00000 0.56144 0.00000 0.00000 0.00000 0.56144 0.00000 0.00000 0.56144 0.00000 0.00000 0.00000 -1.12289 0.00000 0.00000 -1.12289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.889 0.000 0.000 98.889 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.856 0.000 0.000 -132.856 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122232E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3122232E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219840E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219840E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882067E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882067E-02 :DEN : DENSITY INTEGRALS = -6085.450054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52161 -0.45884 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02770 0.52161 -0.54931 v5,v5c,v5x -1.21366 -0.45884 -0.75482 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69819 -0.69709 v5,v5c,v5x 0.00110 0.69819 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992026 -5.0991679 -3.4996734 -3.4996734 -3.4935749 :EIG00006: -3.4935749 -3.4920077 -3.4906716 -2.6569650 -2.6569650 :EIG00011: -2.6567459 -2.6567459 -2.6544517 -2.6541584 -1.2935426 :EIG00016: -1.2933582 -1.2928643 -1.2925925 -1.2923377 -1.2923377 :EIG00021: -1.2919928 -1.2919928 -1.2914195 -1.2913631 -0.3411872 :EIG00026: -0.1913588 0.0511041 0.1606420 0.2198115 0.2198115 :EIG00031: 0.2368064 0.3189026 0.3269531 0.3269531 0.3349974 :EIG00036: 0.3939560 0.4073418 0.4073418 0.4360881 0.5386705 :EIG00041: 0.6562290 0.6798233 0.6798233 0.7232828 0.7357578 :EIG00046: 0.8017424 0.8206588 0.8206588 0.9997904 1.0036317 :EIG00051: 1.0964660 1.1740706 1.1740706 1.2265403 1.2309096 :EIG00056: 1.3162258 1.3192174 1.3192174 1.5213104 1.5213104 :EIG00061: 1.5233013 1.5233013 1.5713060 1.6142583 1.6515069 :EIG00066: 1.6515069 1.6727212 1.7212939 1.7273031 1.8539518 :EIG00071: 1.9641389 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181981 0.244177 2.00000000 :BAN00031: 31 0.222385 0.269067 2.00000000 :BAN00032: 32 0.235899 0.334413 2.00000000 :BAN00033: 33 0.265617 0.334413 2.00000000 :BAN00034: 34 0.273701 0.348430 2.00000000 :BAN00035: 35 0.288130 0.376604 2.00000000 :BAN00036: 36 0.299070 0.393960 1.93046909 :BAN00037: 37 0.338994 0.423010 1.89570291 :BAN00038: 38 0.339439 0.429748 1.86915704 :BAN00039: 39 0.369715 0.524407 0.19856243 :BAN00040: 40 0.370279 0.554722 0.10610853 :BAN00041: 41 0.440147 0.662199 0.00000000 :BAN00042: 42 0.440184 0.679852 0.00000000 :BAN00043: 43 0.601624 0.820728 0.00000000 :BAN00044: 44 0.605810 0.839685 0.00000000 :BAN00045: 45 0.631723 0.911821 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88797 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2520 0.0254 2.1568 4.3515 0.0000 1.3185 1.2617 1.2115 2.4603 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2513 6.0953 -3.4385 0.0150 -0.5037 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1793 0.4130 0.2130 6.2370 0.3251 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.279529 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124335 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2163 0.0765 -0.2023 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1373 1.0567 0.2171 0.0579 0.3050 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.169494 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878219 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1360 -4.7870 6.0410 -2.6364 0.0087 -0.2620 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2408 0.1895 0.3357 0.2217 0.0986 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117553 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303622516 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3145086405 = 26.180846837 sum_i Sigma_oo(i)*n(i)/2= 81.9629099932 *n/2= 81.8305073247 :EORB -0.66383962057 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396756286 Ry :2S 001: 2S -59.323215659 Ry :2PP001: 2P* -51.025232063 Ry :2P 001: 2P -50.107825373 Ry :3S 001: 3S -5.989012170 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.016 0.000 0.000 -83.016 :1S 002: 1S -804.518862432 Ry :2S 002: 2S -99.917683173 Ry :2PP002: 2P* -88.775990965 Ry :2P 002: 2P -86.433458878 Ry :3S 002: 3S -11.515595135 Ry :3PP002: 3P* -7.843127305 Ry :3P 002: 3P -7.528879657 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.503 0.000 0.000 44.503 :1S 003: 1S -91.802655913 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058032 0.000000 14883.184164 14889.242196 :RTO002: 2 27.392292 0.000000 31233.447130 31260.839422 :RTO003: 3 71.056663 0.000000 1081.934137 1152.990800 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5234447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350605 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231329 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782189 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230193 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783270 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004473 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001255 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001069 :DIS : CHARGE DISTANCE ( 0.0004473 for atom 1 spin 1) 0.0002266 :BIG check (qbig,qrms,qtot) 0.149D-03 0.195D-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 5.42131 DISTAN 0.0002324 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004331 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 7.9804 Expected 0.9912 Next 0.1279 All 7.8058 :INFO : Bounds 0.504D-01 0.200D+00 0.782D+00 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 4.696 RED 7.980 PRED 0.991 NEXT 0.128 :INFO : DMIXM and Projections 0.504D-01 0.128D+00 :DIRP : |BROYD|= 0.416D-04 |PRATT|= 0.235D-03 ANGLE= 61.7 DEGREES :DIRB : |BROYD|= 0.193D-03 |PRATT|= 0.110D-02 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278179 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347488 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230149 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783273 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.411352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.873 0.000 0.000 15.873 partial forces :FOR003: 3.ATOM 88.353 0.000 0.000 -88.353 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.873 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.353 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.873000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.353000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE491:491. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.24257 *10**21 V / m**2 V20 TOT/SRF= 0.21007 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12128 0.00000 0.00000 -0.12128 0.00000 0.00000 0.00000 -0.12128 0.00000 0.00000 -0.12128 0.00000 0.00000 0.00000 0.24257 0.00000 0.00000 0.24257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24281E+00 :EFG002: EFG = -2.19339 *10**21 V / m**2 V20 TOT/SRF= -1.89953 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09669 0.00000 0.00000 1.09669 0.00000 0.00000 0.00000 1.09669 0.00000 0.00000 1.09669 0.00000 0.00000 0.00000 -2.19339 0.00000 0.00000 -2.19339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12296 *10**21 V / m**2 V20 TOT/SRF= -0.97251 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56148 0.00000 0.00000 0.56148 0.00000 0.00000 0.00000 0.56148 0.00000 0.00000 0.56148 0.00000 0.00000 0.00000 -1.12296 0.00000 0.00000 -1.12296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.970 0.000 0.000 98.970 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 132.854 0.000 0.000 -132.854 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3121897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219963E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219963E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882041E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882041E-02 :DEN : DENSITY INTEGRALS = -6085.449938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52161 -0.45883 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02770 0.52161 -0.54931 v5,v5c,v5x -1.21366 -0.45883 -0.75482 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69819 -0.69709 v5,v5c,v5x 0.00110 0.69819 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992026 -5.0991679 -3.4996721 -3.4996721 -3.4935736 :EIG00006: -3.4935736 -3.4920123 -3.4906762 -2.6569648 -2.6569648 :EIG00011: -2.6567458 -2.6567458 -2.6544514 -2.6541582 -1.2935440 :EIG00016: -1.2933596 -1.2928658 -1.2925939 -1.2923392 -1.2923392 :EIG00021: -1.2919943 -1.2919943 -1.2914210 -1.2913646 -0.3411874 :EIG00026: -0.1913595 0.0511035 0.1606441 0.2198108 0.2198108 :EIG00031: 0.2368087 0.3189002 0.3269523 0.3269523 0.3349951 :EIG00036: 0.3939583 0.4073412 0.4073412 0.4360902 0.5386689 :EIG00041: 0.6562286 0.6798219 0.6798219 0.7232812 0.7357587 :EIG00046: 0.8017412 0.8206582 0.8206582 0.9997895 1.0036316 :EIG00051: 1.0964651 1.1740707 1.1740707 1.2265390 1.2309085 :EIG00056: 1.3162252 1.3192166 1.3192166 1.5213102 1.5213102 :EIG00061: 1.5233003 1.5233003 1.5713051 1.6142588 1.6515062 :EIG00066: 1.6515062 1.6727200 1.7212941 1.7273031 1.8539511 :EIG00071: 1.9641381 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181983 0.244176 2.00000000 :BAN00031: 31 0.222385 0.269066 2.00000000 :BAN00032: 32 0.235899 0.334412 2.00000000 :BAN00033: 33 0.265617 0.334412 2.00000000 :BAN00034: 34 0.273701 0.348428 2.00000000 :BAN00035: 35 0.288130 0.376602 2.00000000 :BAN00036: 36 0.299069 0.393963 1.93046944 :BAN00037: 37 0.338994 0.423009 1.89569619 :BAN00038: 38 0.339440 0.429748 1.86914487 :BAN00039: 39 0.369714 0.524405 0.19857830 :BAN00040: 40 0.370277 0.554721 0.10611119 :BAN00041: 41 0.440146 0.662199 0.00000000 :BAN00042: 42 0.440183 0.679850 0.00000000 :BAN00043: 43 0.601623 0.820727 0.00000000 :BAN00044: 44 0.605808 0.839684 0.00000000 :BAN00045: 45 0.631723 0.911821 0.00000000 Energy to separate low and high energystates: -0.00627 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88797 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235687 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2520 0.0254 2.1568 4.3515 0.0000 1.3185 1.2616 1.2115 2.4603 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2513 6.0953 -3.4385 0.0150 -0.5037 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1793 0.4130 0.2130 6.2370 0.3251 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.277688 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124337 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2163 0.0765 -0.2023 9.9194 -1.2921 0.0002 -2.0334 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1373 1.0567 0.2171 0.0579 0.3050 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.169475 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878220 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1360 -4.7870 6.0410 -2.6364 0.0087 -0.2620 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2408 0.1895 0.3357 0.2217 0.0986 0.2562 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117555 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.303662032 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3145086405 = 26.180846837 sum_i Sigma_oo(i)*n(i)/2= 81.9629099932 *n/2= 81.8305073247 :EORB -0.66383962057 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396758470 Ry :2S 001: 2S -59.323218260 Ry :2PP001: 2P* -51.025234657 Ry :2P 001: 2P -50.107827966 Ry :3S 001: 3S -5.989013033 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.060 0.000 0.000 -83.060 :1S 002: 1S -804.518862898 Ry :2S 002: 2S -99.917683608 Ry :2PP002: 2P* -88.775991374 Ry :2P 002: 2P -86.433459290 Ry :3S 002: 3S -11.515596630 Ry :3PP002: 3P* -7.843128803 Ry :3P 002: 3P -7.528881173 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.501 0.000 0.000 44.501 :1S 003: 1S -91.802653217 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058017 0.000000 14883.184166 14889.242182 :RTO002: 2 27.392318 0.000000 31233.446992 31260.839309 :RTO003: 3 71.056653 0.000000 1081.934140 1152.990793 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5234456 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350567 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231352 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278179 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2347488 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230149 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783273 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001321 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001068 :DIS : CHARGE DISTANCE ( 0.0004613 for atom 1 spin 1) 0.0002334 :BIG check (qbig,qrms,qtot) 0.154D-03 0.201D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42132 DISTAN 0.0002312 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004310 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 0.9948 Expected 0.1279 Next 0.0566 All 0.9950 :INFO : Bounds 0.507D-01 0.200D+00 0.177D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.689 RED 0.995 PRED 0.128 NEXT 0.057 :INFO : DMIXM and Projections 0.507D-01 0.566D-01 :DIRP : |BROYD|= 0.585D-03 |PRATT|= 0.234D-03 ANGLE= 68.8 DEGREES :DIRB : |BROYD|= 0.233D-02 |PRATT|= 0.110D-02 ANGLE= 54.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278957 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230776 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783317 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.411351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.910 0.000 0.000 15.910 partial forces :FOR003: 3.ATOM 88.353 0.000 0.000 -88.353 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.910 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.353 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.910000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.353000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE492:492. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42257E+00 :EFG001: EFG = 0.23739 *10**21 V / m**2 V20 TOT/SRF= 0.20559 0.02255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11870 0.00000 0.00000 -0.11870 0.00000 0.00000 0.00000 -0.11870 0.00000 0.00000 -0.11870 0.00000 0.00000 0.00000 0.23739 0.00000 0.00000 0.23739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.19286 *10**21 V / m**2 V20 TOT/SRF= -1.89907 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09643 0.00000 0.00000 1.09643 0.00000 0.00000 0.00000 1.09643 0.00000 0.00000 1.09643 0.00000 0.00000 0.00000 -2.19286 0.00000 0.00000 -2.19286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43284E+00 :EFG003: EFG = -1.12211 *10**21 V / m**2 V20 TOT/SRF= -0.97178 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56106 0.00000 0.00000 0.56106 0.00000 0.00000 0.00000 0.56106 0.00000 0.00000 0.56106 0.00000 0.00000 0.00000 -1.12211 0.00000 0.00000 -1.12211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.701 0.000 0.000 98.701 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.132 0.000 0.000 -133.132 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127241E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219865E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3219865E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882608E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882608E-02 :DEN : DENSITY INTEGRALS = -6085.451390 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52160 -0.45889 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02770 0.52160 -0.54929 v5,v5c,v5x -1.21369 -0.45889 -0.75481 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992064 -5.0991716 -3.4996760 -3.4996760 -3.4935776 :EIG00006: -3.4935776 -3.4919748 -3.4906387 -2.6569698 -2.6569698 :EIG00011: -2.6567507 -2.6567507 -2.6544565 -2.6541632 -1.2935216 :EIG00016: -1.2933373 -1.2928435 -1.2925716 -1.2923162 -1.2923162 :EIG00021: -1.2919713 -1.2919713 -1.2913978 -1.2913414 -0.3411779 :EIG00026: -0.1913463 0.0511098 0.1606412 0.2198232 0.2198232 :EIG00031: 0.2367975 0.3189207 0.3269649 0.3269649 0.3350174 :EIG00036: 0.3939499 0.4073515 0.4073515 0.4360781 0.5386803 :EIG00041: 0.6562398 0.6798372 0.6798372 0.7232915 0.7357608 :EIG00046: 0.8017524 0.8206616 0.8206616 0.9997990 1.0036330 :EIG00051: 1.0964711 1.1740767 1.1740767 1.2265479 1.2309172 :EIG00056: 1.3162343 1.3192264 1.3192264 1.5213164 1.5213164 :EIG00061: 1.5233062 1.5233062 1.5713149 1.6142669 1.6515120 :EIG00066: 1.6515120 1.6727282 1.7212946 1.7273144 1.8539543 :EIG00071: 1.9641435 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181984 0.244185 2.00000000 :BAN00031: 31 0.222395 0.269074 2.00000000 :BAN00032: 32 0.235906 0.334426 2.00000000 :BAN00033: 33 0.265624 0.334426 2.00000000 :BAN00034: 34 0.273710 0.348446 2.00000000 :BAN00035: 35 0.288138 0.376618 2.00000000 :BAN00036: 36 0.299080 0.393954 1.93046395 :BAN00037: 37 0.339002 0.423019 1.89573481 :BAN00038: 38 0.339443 0.429756 1.86921728 :BAN00039: 39 0.369729 0.524417 0.19848682 :BAN00040: 40 0.370293 0.554729 0.10609714 :BAN00041: 41 0.440155 0.662210 0.00000000 :BAN00042: 42 0.440193 0.679866 0.00000000 :BAN00043: 43 0.601633 0.820736 0.00000000 :BAN00044: 44 0.605820 0.839691 0.00000000 :BAN00045: 45 0.631724 0.911829 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88797 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2520 0.0254 2.1568 4.3515 0.0000 1.3184 1.2618 1.2116 2.4602 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0954 -3.4385 0.0150 -0.5037 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1793 0.4130 0.2130 6.2370 0.3251 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.290606 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124308 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2163 0.0765 -0.2023 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1373 1.0566 0.2171 0.0579 0.3050 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.169565 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878228 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1360 -4.7870 6.0410 -2.6364 0.0087 -0.2620 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2408 0.1895 0.3357 0.2217 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117575 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302944508 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3145086405 = 26.180846837 sum_i Sigma_oo(i)*n(i)/2= 81.9629099932 *n/2= 81.8305073247 :EORB -0.66383962057 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396748357 Ry :2S 001: 2S -59.323201269 Ry :2PP001: 2P* -51.025218195 Ry :2P 001: 2P -50.107811466 Ry :3S 001: 3S -5.989001637 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.004 0.000 0.000 -83.004 :1S 002: 1S -804.518855987 Ry :2S 002: 2S -99.917676382 Ry :2PP002: 2P* -88.775984594 Ry :2P 002: 2P -86.433452455 Ry :3S 002: 3S -11.515573806 Ry :3PP002: 3P* -7.843105889 Ry :3P 002: 3P -7.528857998 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.592 0.000 0.000 44.592 :1S 003: 1S -91.802684509 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058072 0.000000 14883.184542 14889.242614 :RTO002: 2 27.391899 0.000000 31233.449043 31260.840942 :RTO003: 3 71.056909 0.000000 1081.934078 1152.990987 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5234822 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231056 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782283 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278957 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230776 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783317 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000999 :DIS : CHARGE DISTANCE ( 0.0003479 for atom 1 spin 1) 0.0001629 :BIG check (qbig,qrms,qtot) 0.116D-03 0.149D-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 5.42125 DISTAN 0.0002230 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0004097 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 0.9577 Expected 0.0566 Next 0.0543 All 0.9513 :INFO : Bounds 0.533D-01 0.200D+00 0.184D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.680 RED 0.958 PRED 0.057 NEXT 0.054 :INFO : DMIXM and Projections 0.533D-01 0.543D-01 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.237D-03 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.528D-03 |PRATT|= 0.110D-02 ANGLE= 18.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278995 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346354 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230813 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783336 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.411352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.697 0.000 0.000 15.697 partial forces :FOR003: 3.ATOM 88.540 0.000 0.000 -88.540 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.697 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.540 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.697000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.540000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE493:493. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42257E+00 :EFG001: EFG = 0.23964 *10**21 V / m**2 V20 TOT/SRF= 0.20753 0.02255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.11982 0.00000 0.00000 -0.11982 0.00000 0.00000 0.00000 -0.11982 0.00000 0.00000 -0.11982 0.00000 0.00000 0.00000 0.23964 0.00000 0.00000 0.23964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.19229 *10**21 V / m**2 V20 TOT/SRF= -1.89858 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09615 0.00000 0.00000 1.09615 0.00000 0.00000 0.00000 1.09615 0.00000 0.00000 1.09615 0.00000 0.00000 0.00000 -2.19229 0.00000 0.00000 -2.19229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12207 *10**21 V / m**2 V20 TOT/SRF= -0.97174 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56103 0.00000 0.00000 0.56103 0.00000 0.00000 0.00000 0.56103 0.00000 0.00000 0.56103 0.00000 0.00000 0.00000 -1.12207 0.00000 0.00000 -1.12207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 98.842 0.000 0.000 98.842 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.192 0.000 0.000 -133.192 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3127741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882679E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882679E-02 :DEN : DENSITY INTEGRALS = -6085.451519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52159 -0.45888 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02770 0.52159 -0.54929 v5,v5c,v5x -1.21369 -0.45888 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992066 -5.0991719 -3.4996720 -3.4996720 -3.4935735 :EIG00006: -3.4935735 -3.4919762 -3.4906401 -2.6569701 -2.6569701 :EIG00011: -2.6567510 -2.6567510 -2.6544566 -2.6541633 -1.2935202 :EIG00016: -1.2933358 -1.2928420 -1.2925701 -1.2923147 -1.2923147 :EIG00021: -1.2919699 -1.2919699 -1.2913963 -1.2913399 -0.3411760 :EIG00026: -0.1913449 0.0511102 0.1606465 0.2198251 0.2198251 :EIG00031: 0.2368021 0.3189203 0.3269665 0.3269665 0.3350177 :EIG00036: 0.3939556 0.4073530 0.4073530 0.4360822 0.5386790 :EIG00041: 0.6562413 0.6798375 0.6798375 0.7232902 0.7357640 :EIG00046: 0.8017522 0.8206612 0.8206612 0.9997994 1.0036332 :EIG00051: 1.0964708 1.1740786 1.1740786 1.2265468 1.2309166 :EIG00056: 1.3162350 1.3192269 1.3192269 1.5213175 1.5213175 :EIG00061: 1.5233052 1.5233052 1.5713152 1.6142702 1.6515119 :EIG00066: 1.6515119 1.6727272 1.7212956 1.7273170 1.8539537 :EIG00071: 1.9641431 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181989 0.244188 2.00000000 :BAN00031: 31 0.222397 0.269076 2.00000000 :BAN00032: 32 0.235909 0.334428 2.00000000 :BAN00033: 33 0.265627 0.334428 2.00000000 :BAN00034: 34 0.273712 0.348447 2.00000000 :BAN00035: 35 0.288140 0.376619 2.00000000 :BAN00036: 36 0.299080 0.393960 1.93046383 :BAN00037: 37 0.339005 0.423021 1.89572520 :BAN00038: 38 0.339447 0.429759 1.86920114 :BAN00039: 39 0.369730 0.524418 0.19850785 :BAN00040: 40 0.370294 0.554729 0.10610198 :BAN00041: 41 0.440156 0.662211 0.00000000 :BAN00042: 42 0.440193 0.679866 0.00000000 :BAN00043: 43 0.601633 0.820735 0.00000000 :BAN00044: 44 0.605819 0.839691 0.00000000 :BAN00045: 45 0.631724 0.911830 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88797 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2520 0.0254 2.1568 4.3515 0.0000 1.3185 1.2618 1.2116 2.4602 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0953 -3.4385 0.0150 -0.5037 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1793 0.4130 0.2130 6.2370 0.3251 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.288832 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2162 0.0765 -0.2023 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1373 1.0566 0.2171 0.0579 0.3050 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.169525 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878235 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1360 -4.7870 6.0410 -2.6364 0.0087 -0.2620 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2408 0.1895 0.3357 0.2217 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117586 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302833833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3145086405 = 26.180846837 sum_i Sigma_oo(i)*n(i)/2= 81.9629099932 *n/2= 81.8305073247 :EORB -0.66383962057 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396750285 Ry :2S 001: 2S -59.323202062 Ry :2PP001: 2P* -51.025219159 Ry :2P 001: 2P -50.107812414 Ry :3S 001: 3S -5.988999474 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.103 0.000 0.000 -83.103 :1S 002: 1S -804.518855407 Ry :2S 002: 2S -99.917675801 Ry :2PP002: 2P* -88.775984028 Ry :2P 002: 2P -86.433451887 Ry :3S 002: 3S -11.515572386 Ry :3PP002: 3P* -7.843104457 Ry :3P 002: 3P -7.528856549 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.609 0.000 0.000 44.609 :1S 003: 1S -91.802684034 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058046 0.000000 14883.184642 14889.242688 :RTO002: 2 27.391878 0.000000 31233.449205 31260.841083 :RTO003: 3 71.056927 0.000000 1081.934065 1152.990992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235033 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350411 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231074 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278995 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346354 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230813 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783336 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003355 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000379 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000954 :DIS : CHARGE DISTANCE ( 0.0003355 for atom 1 spin 1) 0.0001563 :BIG check (qbig,qrms,qtot) 0.112D-03 0.143D-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 5.42125 DISTAN 0.0002179 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003983 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 0.9745 Expected 0.0543 Next 0.0432 All 0.9724 :INFO : Bounds 0.548D-01 0.200D+00 0.231D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.669 RED 0.974 PRED 0.054 NEXT 0.043 :INFO : DMIXM and Projections 0.548D-01 0.432D-01 :DIRP : |BROYD|= 0.353D-03 |PRATT|= 0.238D-03 ANGLE= 33.3 DEGREES :DIRB : |BROYD|= 0.162D-02 |PRATT|= 0.110D-02 ANGLE= 17.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.411348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.739 0.000 0.000 15.739 partial forces :FOR003: 3.ATOM 88.583 0.000 0.000 -88.583 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.739 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.583 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.739000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.583000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE494:494. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.24791 *10**21 V / m**2 V20 TOT/SRF= 0.21470 0.02258 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12396 0.00000 0.00000 -0.12396 0.00000 0.00000 0.00000 -0.12396 0.00000 0.00000 -0.12396 0.00000 0.00000 0.00000 0.24791 0.00000 0.00000 0.24791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.19054 *10**21 V / m**2 V20 TOT/SRF= -1.89706 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09527 0.00000 0.00000 1.09527 0.00000 0.00000 0.00000 1.09527 0.00000 0.00000 1.09527 0.00000 0.00000 0.00000 -2.19054 0.00000 0.00000 -2.19054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12196 *10**21 V / m**2 V20 TOT/SRF= -0.97165 -0.02395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56098 0.00000 0.00000 0.56098 0.00000 0.00000 0.00000 0.56098 0.00000 0.00000 0.56098 0.00000 0.00000 0.00000 -1.12196 0.00000 0.00000 -1.12196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.268 0.000 0.000 99.268 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.339 0.000 0.000 -133.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220887E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220887E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882862E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882862E-02 :DEN : DENSITY INTEGRALS = -6085.451835 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52157 -0.45886 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02772 0.52157 -0.54929 v5,v5c,v5x -1.21366 -0.45886 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992045 -5.0991698 -3.4996583 -3.4996583 -3.4935598 :EIG00006: -3.4935598 -3.4919851 -3.4906490 -2.6569680 -2.6569680 :EIG00011: -2.6567489 -2.6567489 -2.6544538 -2.6541605 -1.2935177 :EIG00016: -1.2933333 -1.2928395 -1.2925676 -1.2923121 -1.2923121 :EIG00021: -1.2919672 -1.2919672 -1.2913937 -1.2913373 -0.3411713 :EIG00026: -0.1913420 0.0511111 0.1606629 0.2198291 0.2198291 :EIG00031: 0.2368174 0.3189171 0.3269699 0.3269699 0.3350158 :EIG00036: 0.3939746 0.4073564 0.4073564 0.4360966 0.5386747 :EIG00041: 0.6562451 0.6798368 0.6798368 0.7232855 0.7357742 :EIG00046: 0.8017506 0.8206605 0.8206605 0.9998002 1.0036346 :EIG00051: 1.0964695 1.1740837 1.1740837 1.2265434 1.2309143 :EIG00056: 1.3162361 1.3192279 1.3192279 1.5213205 1.5213205 :EIG00061: 1.5233027 1.5233027 1.5713158 1.6142795 1.6515112 :EIG00066: 1.6515112 1.6727239 1.7212986 1.7273236 1.8539522 :EIG00071: 1.9641422 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182000 0.244193 2.00000000 :BAN00031: 31 0.222399 0.269081 2.00000000 :BAN00032: 32 0.235915 0.334431 2.00000000 :BAN00033: 33 0.265633 0.334431 2.00000000 :BAN00034: 34 0.273718 0.348449 2.00000000 :BAN00035: 35 0.288145 0.376620 2.00000000 :BAN00036: 36 0.299078 0.393979 1.93046431 :BAN00037: 37 0.339014 0.423026 1.89569108 :BAN00038: 38 0.339459 0.429765 1.86914236 :BAN00039: 39 0.369733 0.524418 0.19858405 :BAN00040: 40 0.370297 0.554730 0.10611821 :BAN00041: 41 0.440157 0.662215 0.00000000 :BAN00042: 42 0.440194 0.679865 0.00000000 :BAN00043: 43 0.601633 0.820732 0.00000000 :BAN00044: 44 0.605817 0.839693 0.00000000 :BAN00045: 45 0.631725 0.911833 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88798 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235618 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2519 0.0254 2.1568 4.3515 0.0000 1.3185 1.2616 1.2115 2.4603 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0953 -3.4385 0.0150 -0.5037 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1793 0.4130 0.2130 6.2369 0.3251 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.281562 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124318 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2162 0.0765 -0.2023 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1373 1.0566 0.2171 0.0579 0.3050 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.169371 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1360 -4.7870 6.0410 -2.6364 0.0087 -0.2620 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2408 0.1896 0.3357 0.2217 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117616 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302518593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3145086405 = 26.180846837 sum_i Sigma_oo(i)*n(i)/2= 81.9629099932 *n/2= 81.8305073247 :EORB -0.66383962057 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396760037 Ry :2S 001: 2S -59.323207006 Ry :2PP001: 2P* -51.025224818 Ry :2P 001: 2P -50.107818009 Ry :3S 001: 3S -5.988993628 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.395 0.000 0.000 -83.395 :1S 002: 1S -804.518852939 Ry :2S 002: 2S -99.917673859 Ry :2PP002: 2P* -88.775982010 Ry :2P 002: 2P -86.433449878 Ry :3S 002: 3S -11.515569917 Ry :3PP002: 3P* -7.843101962 Ry :3P 002: 3P -7.528854032 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.652 0.000 0.000 44.652 :1S 003: 1S -91.802675539 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057972 0.000000 14883.184962 14889.242934 :RTO002: 2 27.391855 0.000000 31233.449590 31260.841445 :RTO003: 3 71.056846 0.000000 1081.934020 1152.990866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235609 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782506 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002988 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000354 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000842 :DIS : CHARGE DISTANCE ( 0.0002988 for atom 1 spin 1) 0.0001395 :BIG check (qbig,qrms,qtot) 0.996D-04 0.128D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42125 DISTAN 0.0002019 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003627 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 0.9187 Expected 0.0432 Next 0.0433 All 0.9114 :INFO : Bounds 0.601D-01 0.200D+00 0.231D+01 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 4.654 RED 0.919 PRED 0.043 NEXT 0.043 :INFO : DMIXM and Projections 0.601D-01 0.433D-01 :DIRP : |BROYD|= 0.543D-04 |PRATT|= 0.241D-03 ANGLE= 110.4 DEGREES :DIRB : |BROYD|= 0.231D-03 |PRATT|= 0.110D-02 ANGLE= 132.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279130 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346187 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230849 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783399 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.411335 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.873 0.000 0.000 15.873 partial forces :FOR003: 3.ATOM 88.687 0.000 0.000 -88.687 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.873 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.687 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.873000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.687000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE495:495. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42258E+00 :EFG001: EFG = 0.24812 *10**21 V / m**2 V20 TOT/SRF= 0.21487 0.02257 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12406 0.00000 0.00000 -0.12406 0.00000 0.00000 0.00000 -0.12406 0.00000 0.00000 -0.12406 0.00000 0.00000 0.00000 0.24812 0.00000 0.00000 0.24812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.19076 *10**21 V / m**2 V20 TOT/SRF= -1.89725 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09538 0.00000 0.00000 1.09538 0.00000 0.00000 0.00000 1.09538 0.00000 0.00000 1.09538 0.00000 0.00000 0.00000 -2.19076 0.00000 0.00000 -2.19076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12196 *10**21 V / m**2 V20 TOT/SRF= -0.97165 -0.02395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56098 0.00000 0.00000 0.56098 0.00000 0.00000 0.00000 0.56098 0.00000 0.00000 0.56098 0.00000 0.00000 0.00000 -1.12196 0.00000 0.00000 -1.12196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.174 0.000 0.000 99.174 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.284 0.000 0.000 -133.284 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128898E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128898E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220739E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220739E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882821E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882821E-02 :DEN : DENSITY INTEGRALS = -6085.451796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52157 -0.45887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52157 -0.54929 v5,v5c,v5x -1.21367 -0.45887 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992015 -5.0991668 -3.4996586 -3.4996586 -3.4935601 :EIG00006: -3.4935601 -3.4919867 -3.4906506 -2.6569649 -2.6569649 :EIG00011: -2.6567458 -2.6567458 -2.6544508 -2.6541575 -1.2935191 :EIG00016: -1.2933348 -1.2928410 -1.2925691 -1.2923135 -1.2923135 :EIG00021: -1.2919686 -1.2919686 -1.2913950 -1.2913386 -0.3411729 :EIG00026: -0.1913434 0.0511112 0.1606606 0.2198271 0.2198271 :EIG00031: 0.2368161 0.3189166 0.3269682 0.3269682 0.3350145 :EIG00036: 0.3939736 0.4073550 0.4073550 0.4360963 0.5386759 :EIG00041: 0.6562439 0.6798363 0.6798363 0.7232863 0.7357731 :EIG00046: 0.8017503 0.8206615 0.8206615 0.9998001 1.0036353 :EIG00051: 1.0964701 1.1740824 1.1740824 1.2265446 1.2309150 :EIG00056: 1.3162353 1.3192276 1.3192276 1.5213199 1.5213199 :EIG00061: 1.5233041 1.5233041 1.5713160 1.6142771 1.6515114 :EIG00066: 1.6515114 1.6727245 1.7212983 1.7273216 1.8539532 :EIG00071: 1.9641429 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181998 0.244192 2.00000000 :BAN00031: 31 0.222398 0.269080 2.00000000 :BAN00032: 32 0.235913 0.334429 2.00000000 :BAN00033: 33 0.265631 0.334429 2.00000000 :BAN00034: 34 0.273717 0.348447 2.00000000 :BAN00035: 35 0.288144 0.376619 2.00000000 :BAN00036: 36 0.299078 0.393978 1.93046502 :BAN00037: 37 0.339012 0.423024 1.89569245 :BAN00038: 38 0.339457 0.429762 1.86914386 :BAN00039: 39 0.369731 0.524418 0.19858167 :BAN00040: 40 0.370295 0.554730 0.10611700 :BAN00041: 41 0.440157 0.662214 0.00000000 :BAN00042: 42 0.440194 0.679865 0.00000000 :BAN00043: 43 0.601633 0.820733 0.00000000 :BAN00044: 44 0.605818 0.839693 0.00000000 :BAN00045: 45 0.631726 0.911832 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88798 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48216 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235628 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2519 0.0254 2.1568 4.3515 0.0000 1.3185 1.2616 1.2115 2.4603 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0953 -3.4385 0.0150 -0.5037 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1793 0.4130 0.2130 6.2369 0.3251 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.281150 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124319 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2162 0.0765 -0.2023 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1373 1.0566 0.2171 0.0579 0.3050 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.169361 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878245 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1360 -4.7870 6.0410 -2.6364 0.0087 -0.2620 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2408 0.1896 0.3357 0.2217 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117605 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302542900 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3145086405 = 26.180846837 sum_i Sigma_oo(i)*n(i)/2= 81.9629099932 *n/2= 81.8305073247 :EORB -0.66383962057 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396762661 Ry :2S 001: 2S -59.323207869 Ry :2PP001: 2P* -51.025225894 Ry :2P 001: 2P -50.107819067 Ry :3S 001: 3S -5.988994213 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.331 0.000 0.000 -83.331 :1S 002: 1S -804.518851868 Ry :2S 002: 2S -99.917673407 Ry :2PP002: 2P* -88.775981433 Ry :2P 002: 2P -86.433449317 Ry :3S 002: 3S -11.515571249 Ry :3PP002: 3P* -7.843103304 Ry :3P 002: 3P -7.528855401 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.638 0.000 0.000 44.638 :1S 003: 1S -91.802670281 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057993 0.000000 14883.184963 14889.242956 :RTO002: 2 27.391887 0.000000 31233.449526 31260.841413 :RTO003: 3 71.056712 0.000000 1081.934015 1152.990728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349978 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231172 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782453 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279130 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346187 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230849 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783399 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002971 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000398 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000892 :DIS : CHARGE DISTANCE ( 0.0002971 for atom 1 spin 1) 0.0001420 :BIG check (qbig,qrms,qtot) 0.990D-04 0.128D-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 5.42124 DISTAN 0.0002030 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003662 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 1.0076 Expected 0.0433 Next 0.0416 All 1.0093 :INFO : Bounds 0.596D-01 0.200D+00 0.240D+01 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 4.639 RED 1.008 PRED 0.043 NEXT 0.042 :INFO : DMIXM and Projections 0.596D-01 0.416D-01 :DIRP : |BROYD|= 0.720D-04 |PRATT|= 0.239D-03 ANGLE= 125.6 DEGREES :DIRB : |BROYD|= 0.314D-03 |PRATT|= 0.110D-02 ANGLE= 152.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346228 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230820 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783388 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.411338 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.843 0.000 0.000 15.843 partial forces :FOR003: 3.ATOM 88.646 0.000 0.000 -88.646 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.843 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.646 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.843000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.646000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE496:496. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42257E+00 :EFG001: EFG = 0.24729 *10**21 V / m**2 V20 TOT/SRF= 0.21416 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12364 0.00000 0.00000 -0.12364 0.00000 0.00000 0.00000 -0.12364 0.00000 0.00000 -0.12364 0.00000 0.00000 0.00000 0.24729 0.00000 0.00000 0.24729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.19109 *10**21 V / m**2 V20 TOT/SRF= -1.89754 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09555 0.00000 0.00000 1.09555 0.00000 0.00000 0.00000 1.09555 0.00000 0.00000 1.09555 0.00000 0.00000 0.00000 -2.19109 0.00000 0.00000 -2.19109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12197 *10**21 V / m**2 V20 TOT/SRF= -0.97166 -0.02395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56099 0.00000 0.00000 0.56099 0.00000 0.00000 0.00000 0.56099 0.00000 0.00000 0.56099 0.00000 0.00000 0.00000 -1.12197 0.00000 0.00000 -1.12197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.067 0.000 0.000 99.067 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.226 0.000 0.000 -133.226 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128607E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128607E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220553E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220553E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882768E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882768E-02 :DEN : DENSITY INTEGRALS = -6085.451733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52158 -0.45887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52158 -0.54929 v5,v5c,v5x -1.21367 -0.45887 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992002 -5.0991655 -3.4996600 -3.4996600 -3.4935615 :EIG00006: -3.4935615 -3.4919865 -3.4906504 -2.6569635 -2.6569635 :EIG00011: -2.6567444 -2.6567444 -2.6544496 -2.6541564 -1.2935204 :EIG00016: -1.2933360 -1.2928423 -1.2925704 -1.2923147 -1.2923147 :EIG00021: -1.2919699 -1.2919699 -1.2913962 -1.2913398 -0.3411746 :EIG00026: -0.1913447 0.0511111 0.1606573 0.2198255 0.2198255 :EIG00031: 0.2368137 0.3189168 0.3269669 0.3269669 0.3350142 :EIG00036: 0.3939711 0.4073537 0.4073537 0.4360948 0.5386770 :EIG00041: 0.6562425 0.6798361 0.6798361 0.7232874 0.7357713 :EIG00046: 0.8017504 0.8206622 0.8206622 0.9997999 1.0036356 :EIG00051: 1.0964706 1.1740809 1.1740809 1.2265458 1.2309156 :EIG00056: 1.3162345 1.3192273 1.3192273 1.5213191 1.5213191 :EIG00061: 1.5233054 1.5233054 1.5713160 1.6142743 1.6515116 :EIG00066: 1.6515116 1.6727255 1.7212977 1.7273194 1.8539541 :EIG00071: 1.9641435 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181995 0.244191 2.00000000 :BAN00031: 31 0.222397 0.269079 2.00000000 :BAN00032: 32 0.235911 0.334428 2.00000000 :BAN00033: 33 0.265630 0.334428 2.00000000 :BAN00034: 34 0.273715 0.348446 2.00000000 :BAN00035: 35 0.288143 0.376618 2.00000000 :BAN00036: 36 0.299079 0.393975 1.93046555 :BAN00037: 37 0.339010 0.423022 1.89569695 :BAN00038: 38 0.339455 0.429760 1.86915114 :BAN00039: 39 0.369730 0.524418 0.19857165 :BAN00040: 40 0.370294 0.554730 0.10611471 :BAN00041: 41 0.440157 0.662212 0.00000000 :BAN00042: 42 0.440194 0.679864 0.00000000 :BAN00043: 43 0.601633 0.820734 0.00000000 :BAN00044: 44 0.605818 0.839692 0.00000000 :BAN00045: 45 0.631726 0.911832 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88798 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2519 0.0254 2.1568 4.3515 0.0000 1.3185 1.2617 1.2115 2.4603 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0953 -3.4385 0.0150 -0.5037 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1793 0.4130 0.2130 6.2369 0.3251 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.281679 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2162 0.0765 -0.2023 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1373 1.0566 0.2171 0.0579 0.3050 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.169376 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878240 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1360 -4.7870 6.0410 -2.6364 0.0087 -0.2620 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2408 0.1895 0.3357 0.2217 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117596 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302596079 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3145086405 = 26.180846837 sum_i Sigma_oo(i)*n(i)/2= 81.9629099932 *n/2= 81.8305073247 :EORB -0.66383962057 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396763431 Ry :2S 001: 2S -59.323207746 Ry :2PP001: 2P* -51.025225868 Ry :2P 001: 2P -50.107819033 Ry :3S 001: 3S -5.988994923 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.255 0.000 0.000 -83.255 :1S 002: 1S -804.518851302 Ry :2S 002: 2S -99.917673215 Ry :2PP002: 2P* -88.775981159 Ry :2P 002: 2P -86.433449054 Ry :3S 002: 3S -11.515572448 Ry :3PP002: 3P* -7.843104513 Ry :3P 002: 3P -7.528856632 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.623 0.000 0.000 44.623 :1S 003: 1S -91.802668656 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058015 0.000000 14883.184929 14889.242944 :RTO002: 2 27.391915 0.000000 31233.449430 31260.841345 :RTO003: 3 71.056652 0.000000 1081.934018 1152.990671 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235365 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350083 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231178 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782403 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346228 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230820 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783388 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002973 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000440 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000931 :DIS : CHARGE DISTANCE ( 0.0002973 for atom 1 spin 1) 0.0001448 :BIG check (qbig,qrms,qtot) 0.991D-04 0.128D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42123 DISTAN 0.0002055 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003724 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 1.0146 Expected 0.0416 Next 0.0363 All 1.0169 :INFO : Bounds 0.586D-01 0.200D+00 0.275D+01 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 4.626 RED 1.015 PRED 0.042 NEXT 0.036 :INFO : DMIXM and Projections 0.586D-01 0.363D-01 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.237D-03 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.318D-03 |PRATT|= 0.110D-02 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346301 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230817 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.411339 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.812 0.000 0.000 15.812 partial forces :FOR003: 3.ATOM 88.603 0.000 0.000 -88.603 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.812 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.603 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.812000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.603000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE497:497. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42257E+00 :EFG001: EFG = 0.24773 *10**21 V / m**2 V20 TOT/SRF= 0.21454 0.02255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12387 0.00000 0.00000 -0.12387 0.00000 0.00000 0.00000 -0.12387 0.00000 0.00000 -0.12387 0.00000 0.00000 0.00000 0.24773 0.00000 0.00000 0.24773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.19067 *10**21 V / m**2 V20 TOT/SRF= -1.89718 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09533 0.00000 0.00000 1.09533 0.00000 0.00000 0.00000 1.09533 0.00000 0.00000 1.09533 0.00000 0.00000 0.00000 -2.19067 0.00000 0.00000 -2.19067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12202 *10**21 V / m**2 V20 TOT/SRF= -0.97169 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56101 0.00000 0.00000 0.56101 0.00000 0.00000 0.00000 0.56101 0.00000 0.00000 0.56101 0.00000 0.00000 0.00000 -1.12202 0.00000 0.00000 -1.12202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.160 0.000 0.000 99.160 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.206 0.000 0.000 -133.206 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128216E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128216E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220753E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220753E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882722E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882722E-02 :DEN : DENSITY INTEGRALS = -6085.451596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52158 -0.45887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52158 -0.54929 v5,v5c,v5x -1.21367 -0.45887 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992050 -5.0991703 -3.4996585 -3.4996585 -3.4935600 :EIG00006: -3.4935600 -3.4919878 -3.4906517 -2.6569684 -2.6569684 :EIG00011: -2.6567493 -2.6567493 -2.6544547 -2.6541614 -1.2935195 :EIG00016: -1.2933351 -1.2928415 -1.2925696 -1.2923142 -1.2923142 :EIG00021: -1.2919693 -1.2919693 -1.2913957 -1.2913393 -0.3411746 :EIG00026: -0.1913443 0.0511101 0.1606579 0.2198258 0.2198258 :EIG00031: 0.2368147 0.3189166 0.3269671 0.3269671 0.3350145 :EIG00036: 0.3939731 0.4073535 0.4073535 0.4360961 0.5386758 :EIG00041: 0.6562420 0.6798361 0.6798361 0.7232873 0.7357723 :EIG00046: 0.8017513 0.8206613 0.8206613 0.9997994 1.0036348 :EIG00051: 1.0964705 1.1740806 1.1740806 1.2265453 1.2309147 :EIG00056: 1.3162344 1.3192270 1.3192270 1.5213185 1.5213185 :EIG00061: 1.5233045 1.5233045 1.5713155 1.6142741 1.6515109 :EIG00066: 1.6515109 1.6727260 1.7212971 1.7273193 1.8539533 :EIG00071: 1.9641437 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181995 0.244191 2.00000000 :BAN00031: 31 0.222397 0.269079 2.00000000 :BAN00032: 32 0.235911 0.334428 2.00000000 :BAN00033: 33 0.265629 0.334428 2.00000000 :BAN00034: 34 0.273716 0.348446 2.00000000 :BAN00035: 35 0.288143 0.376617 2.00000000 :BAN00036: 36 0.299078 0.393977 1.93046603 :BAN00037: 37 0.339011 0.423022 1.89569352 :BAN00038: 38 0.339456 0.429760 1.86914498 :BAN00039: 39 0.369730 0.524418 0.19857835 :BAN00040: 40 0.370294 0.554729 0.10611712 :BAN00041: 41 0.440157 0.662212 0.00000000 :BAN00042: 42 0.440194 0.679864 0.00000000 :BAN00043: 43 0.601632 0.820733 0.00000000 :BAN00044: 44 0.605818 0.839692 0.00000000 :BAN00045: 45 0.631726 0.911832 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88798 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235632 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2519 0.0254 2.1568 4.3515 0.0000 1.3185 1.2616 1.2115 2.4603 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0953 -3.4385 0.0150 -0.5037 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1793 0.4130 0.2130 6.2369 0.3251 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.280752 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2162 0.0765 -0.2023 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1373 1.0566 0.2171 0.0579 0.3050 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.169424 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878243 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1360 -4.7870 6.0410 -2.6364 0.0087 -0.2620 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2408 0.1896 0.3357 0.2217 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117598 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302647028 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3145086405 = 26.180846837 sum_i Sigma_oo(i)*n(i)/2= 81.9629099932 *n/2= 81.8305073247 :EORB -0.66383962057 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396770298 Ry :2S 001: 2S -59.323211724 Ry :2PP001: 2P* -51.025230272 Ry :2P 001: 2P -50.107823398 Ry :3S 001: 3S -5.988994400 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.297 0.000 0.000 -83.297 :1S 002: 1S -804.518849528 Ry :2S 002: 2S -99.917671446 Ry :2PP002: 2P* -88.775979361 Ry :2P 002: 2P -86.433447260 Ry :3S 002: 3S -11.515571743 Ry :3PP002: 3P* -7.843103818 Ry :3P 002: 3P -7.528855955 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.613 0.000 0.000 44.613 :1S 003: 1S -91.802677985 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058013 0.000000 14883.185000 14889.243013 :RTO002: 2 27.391913 0.000000 31233.449351 31260.841263 :RTO003: 3 71.056859 0.000000 1081.934031 1152.990891 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2350017 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231179 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346301 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230817 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002847 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000454 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000879 :DIS : CHARGE DISTANCE ( 0.0002847 for atom 1 spin 1) 0.0001393 :BIG check (qbig,qrms,qtot) 0.949D-04 0.123D-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 5.42125 DISTAN 0.0002009 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003665 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 0.9809 Expected 0.0363 Next 0.0364 All 0.9839 :INFO : Bounds 0.596D-01 0.200D+00 0.275D+01 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 4.614 RED 0.981 PRED 0.036 NEXT 0.036 :INFO : DMIXM and Projections 0.596D-01 0.364D-01 :DIRP : |BROYD|= 0.517D-04 |PRATT|= 0.235D-03 ANGLE= 27.3 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.110D-02 ANGLE= 17.1 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5279001 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346322 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230822 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783355 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.411338 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.863 0.000 0.000 15.863 partial forces :FOR003: 3.ATOM 88.593 0.000 0.000 -88.593 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.863 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.593 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.863000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.593000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE498:498. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42257E+00 :EFG001: EFG = 0.24799 *10**21 V / m**2 V20 TOT/SRF= 0.21476 0.02255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12399 0.00000 0.00000 -0.12399 0.00000 0.00000 0.00000 -0.12399 0.00000 0.00000 -0.12399 0.00000 0.00000 0.00000 0.24799 0.00000 0.00000 0.24799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24283E+00 :EFG002: EFG = -2.19043 *10**21 V / m**2 V20 TOT/SRF= -1.89697 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.09521 0.00000 0.00000 1.09521 0.00000 0.00000 0.00000 1.09521 0.00000 0.00000 1.09521 0.00000 0.00000 0.00000 -2.19043 0.00000 0.00000 -2.19043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43283E+00 :EFG003: EFG = -1.12203 *10**21 V / m**2 V20 TOT/SRF= -0.97171 -0.02394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56102 0.00000 0.00000 0.56102 0.00000 0.00000 0.00000 0.56102 0.00000 0.00000 0.56102 0.00000 0.00000 0.00000 -1.12203 0.00000 0.00000 -1.12203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.212 0.000 0.000 99.212 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.208 0.000 0.000 -133.208 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128108E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3128108E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220874E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3220874E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882713E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882713E-02 :DEN : DENSITY INTEGRALS = -6085.451565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52158 -0.45887 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02771 0.52158 -0.54929 v5,v5c,v5x -1.21366 -0.45887 -0.75480 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00109 0.69818 -0.69709 v5,v5c,v5x 0.00109 0.69818 -0.69709 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992066 -5.0991718 -3.4996578 -3.4996578 -3.4935593 :EIG00006: -3.4935593 -3.4919883 -3.4906522 -2.6569700 -2.6569700 :EIG00011: -2.6567509 -2.6567509 -2.6544563 -2.6541630 -1.2935189 :EIG00016: -1.2933346 -1.2928410 -1.2925691 -1.2923137 -1.2923137 :EIG00021: -1.2919689 -1.2919689 -1.2913953 -1.2913389 -0.3411743 :EIG00026: -0.1913440 0.0511097 0.1606586 0.2198262 0.2198262 :EIG00031: 0.2368153 0.3189165 0.3269674 0.3269674 0.3350148 :EIG00036: 0.3939742 0.4073537 0.4073537 0.4360967 0.5386752 :EIG00041: 0.6562421 0.6798361 0.6798361 0.7232872 0.7357730 :EIG00046: 0.8017517 0.8206608 0.8206608 0.9997993 1.0036345 :EIG00051: 1.0964703 1.1740807 1.1740807 1.2265449 1.2309143 :EIG00056: 1.3162345 1.3192270 1.3192270 1.5213184 1.5213184 :EIG00061: 1.5233039 1.5233039 1.5713154 1.6142745 1.6515106 :EIG00066: 1.6515106 1.6727261 1.7212969 1.7273196 1.8539529 :EIG00071: 1.9641437 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181996 0.244191 2.00000000 :BAN00031: 31 0.222398 0.269079 2.00000000 :BAN00032: 32 0.235911 0.334429 2.00000000 :BAN00033: 33 0.265630 0.334429 2.00000000 :BAN00034: 34 0.273716 0.348446 2.00000000 :BAN00035: 35 0.288143 0.376617 2.00000000 :BAN00036: 36 0.299078 0.393978 1.93046610 :BAN00037: 37 0.339011 0.423022 1.89569164 :BAN00038: 38 0.339456 0.429761 1.86914171 :BAN00039: 39 0.369731 0.524418 0.19858221 :BAN00040: 40 0.370294 0.554729 0.10611834 :BAN00041: 41 0.440157 0.662212 0.00000000 :BAN00042: 42 0.440194 0.679865 0.00000000 :BAN00043: 43 0.601632 0.820733 0.00000000 :BAN00044: 44 0.605818 0.839692 0.00000000 :BAN00045: 45 0.631726 0.911832 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88798 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235628 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2519 0.0254 2.1568 4.3515 0.0000 1.3185 1.2616 1.2115 2.4603 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1627 -0.2512 6.0953 -3.4385 0.0150 -0.5037 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2811 0.1793 0.4130 0.2130 6.2369 0.3251 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.280348 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6325 -0.2162 0.0765 -0.2023 9.9194 -1.2921 0.0002 -2.0333 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3699 0.1373 1.0566 0.2171 0.0579 0.3050 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.169439 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878245 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3766 0.1072 0.0146 2.1460 4.2306 0.0000 0.0263 0.0308 0.0129 0.0371 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1360 -4.7870 6.0410 -2.6364 0.0087 -0.2620 0.0015 -0.4346 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2408 0.1896 0.3357 0.2217 0.0986 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117600 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302650441 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3145086405 = 26.180846837 sum_i Sigma_oo(i)*n(i)/2= 81.9629099932 *n/2= 81.8305073247 :EORB -0.66383962057 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396772732 Ry :2S 001: 2S -59.323213229 Ry :2PP001: 2P* -51.025231919 Ry :2P 001: 2P -50.107825032 Ry :3S 001: 3S -5.988994097 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.324 0.000 0.000 -83.324 :1S 002: 1S -804.518849099 Ry :2S 002: 2S -99.917670921 Ry :2PP002: 2P* -88.775978845 Ry :2P 002: 2P -86.433446743 Ry :3S 002: 3S -11.515571276 Ry :3PP002: 3P* -7.843103352 Ry :3P 002: 3P -7.528855490 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.612 0.000 0.000 44.612 :1S 003: 1S -91.802680601 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058009 0.000000 14883.185031 14889.243040 :RTO002: 2 27.391906 0.000000 31233.449339 31260.841245 :RTO003: 3 71.056927 0.000000 1081.934034 1152.990962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5235489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2349978 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231178 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8782446 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5279001 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346322 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230822 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783355 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000448 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000860 :DIS : CHARGE DISTANCE ( 0.0002801 for atom 1 spin 1) 0.0001370 :BIG check (qbig,qrms,qtot) 0.934D-04 0.121D-03 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 5.42127 DISTAN 0.0001984 :CHARG: CLM CHARGE TOTAL 3.35143 DISTAN 0.0003629 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 0.9890 Expected 0.0364 Next 0.1629 All 0.9899 :INFO : Bounds 0.602D-01 0.200D+00 0.614D+00 0.602D-01 :DIRM : MEMORY 8/8 RESCALE 4.598 RED 0.989 PRED 0.036 NEXT 0.163 :INFO : DMIXM and Projections 0.602D-01 0.163D+00 :DIRP : |BROYD|= 0.363D-02 |PRATT|= 0.234D-03 ANGLE= 10.8 DEGREES :DIRB : |BROYD|= 0.165D-01 |PRATT|= 0.110D-02 ANGLE= 12.2 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277685 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231784 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783426 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.411337 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.888 0.000 0.000 15.888 partial forces :FOR003: 3.ATOM 88.596 0.000 0.000 -88.596 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.888 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.596 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.888000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.596000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE499:499. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42265E+00 :EFG001: EFG = 0.28211 *10**21 V / m**2 V20 TOT/SRF= 0.24432 0.02249 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14106 0.00000 0.00000 -0.14106 0.00000 0.00000 0.00000 -0.14106 0.00000 0.00000 -0.14106 0.00000 0.00000 0.00000 0.28211 0.00000 0.00000 0.28211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.17017 *10**21 V / m**2 V20 TOT/SRF= -1.87942 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08509 0.00000 0.00000 1.08509 0.00000 0.00000 0.00000 1.08509 0.00000 0.00000 1.08509 0.00000 0.00000 0.00000 -2.17017 0.00000 0.00000 -2.17017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43278E+00 :EFG003: EFG = -1.12215 *10**21 V / m**2 V20 TOT/SRF= -0.97181 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56108 0.00000 0.00000 0.56108 0.00000 0.00000 0.00000 0.56108 0.00000 0.00000 0.56108 0.00000 0.00000 0.00000 -1.12215 0.00000 0.00000 -1.12215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 103.084 0.000 0.000 103.084 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.407 0.000 0.000 -134.407 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231160E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231160E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883623E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883623E-02 :DEN : DENSITY INTEGRALS = -6085.453581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52138 -0.45874 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02787 0.52138 -0.54925 v5,v5c,v5x -1.21351 -0.45874 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992242 -5.0991895 -3.4995852 -3.4995852 -3.4934879 :EIG00006: -3.4934879 -3.4920165 -3.4906808 -2.6569867 -2.6569867 :EIG00011: -2.6567676 -2.6567676 -2.6544686 -2.6541753 -1.2934734 :EIG00016: -1.2932891 -1.2927967 -1.2925248 -1.2922739 -1.2922739 :EIG00021: -1.2919290 -1.2919290 -1.2913563 -1.2912999 -0.3411302 :EIG00026: -0.1913037 0.0510994 0.1607598 0.2198700 0.2198700 :EIG00031: 0.2368894 0.3189113 0.3270049 0.3270049 0.3350310 :EIG00036: 0.3940858 0.4073837 0.4073837 0.4361589 0.5386344 :EIG00041: 0.6562743 0.6798453 0.6798453 0.7232596 0.7358466 :EIG00046: 0.8017666 0.8206303 0.8206303 0.9998030 1.0036272 :EIG00051: 1.0964531 1.1741188 1.1741188 1.2265118 1.2308922 :EIG00056: 1.3162513 1.3192357 1.3192357 1.5213322 1.5213322 :EIG00061: 1.5232640 1.5232640 1.5713164 1.6143467 1.6514981 :EIG00066: 1.6514981 1.6727142 1.7212986 1.7273818 1.8539296 :EIG00071: 1.9641328 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182076 0.244233 2.00000000 :BAN00031: 31 0.222430 0.269111 2.00000000 :BAN00032: 32 0.235963 0.334469 2.00000000 :BAN00033: 33 0.265675 0.334469 2.00000000 :BAN00034: 34 0.273764 0.348474 2.00000000 :BAN00035: 35 0.288177 0.376638 2.00000000 :BAN00036: 36 0.299057 0.394090 1.93046313 :BAN00037: 37 0.339072 0.423065 1.89550898 :BAN00038: 38 0.339532 0.429810 1.86882200 :BAN00039: 39 0.369761 0.524425 0.19898479 :BAN00040: 40 0.370324 0.554725 0.10622110 :BAN00041: 41 0.440157 0.662242 0.00000000 :BAN00042: 42 0.440194 0.679874 0.00000000 :BAN00043: 43 0.601628 0.820714 0.00000000 :BAN00044: 44 0.605802 0.839701 0.00000000 :BAN00045: 45 0.631709 0.911854 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88804 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48220 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5083 6.2517 0.0254 2.1568 4.3515 0.0000 1.3186 1.2610 1.2115 2.4605 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1626 -0.2512 6.0953 -3.4385 0.0150 -0.5037 0.0044 -0.6600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2812 0.1793 0.4130 0.2131 6.2366 0.3251 0.0210 0.2631 :VZZ001: EFG INSIDE SPHERE 1 = 0.246748 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124309 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1332 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9943 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6326 -0.2162 0.0765 -0.2023 9.9194 -1.2921 0.0002 -2.0336 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3698 0.1373 1.0567 0.2171 0.0579 0.3051 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.169378 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878394 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1360 -4.7870 6.0410 -2.6364 0.0087 -0.2619 0.0015 -0.4345 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2409 0.1896 0.3357 0.2217 0.0986 0.2563 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.117930 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.300452697 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3145086405 = 26.180846837 sum_i Sigma_oo(i)*n(i)/2= 81.9629099932 *n/2= 81.8305073247 :EORB -0.66383962057 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396850716 Ry :2S 001: 2S -59.323263316 Ry :2PP001: 2P* -51.025286633 Ry :2P 001: 2P -50.107879322 Ry :3S 001: 3S -5.988957798 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.735 0.000 0.000 -85.735 :1S 002: 1S -804.518849750 Ry :2S 002: 2S -99.917660941 Ry :2PP002: 2P* -88.775970884 Ry :2P 002: 2P -86.433438526 Ry :3S 002: 3S -11.515531112 Ry :3PP002: 3P* -7.843062873 Ry :3P 002: 3P -7.528814495 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.884 0.000 0.000 44.884 :1S 003: 1S -91.802649031 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.057519 0.000000 14883.187018 14889.244538 :RTO002: 2 27.391076 0.000000 31233.451457 31260.842533 :RTO003: 3 71.057692 0.000000 1081.933796 1152.991489 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5239970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231067 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277685 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231784 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783426 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005715 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000887 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000565 :DIS : CHARGE DISTANCE ( 0.0005715 for atom 1 spin 1) 0.0002389 :BIG check (qbig,qrms,qtot) 0.190D-03 0.237D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42177 DISTAN 0.0000388 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0001209 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 0.2731 Expected 0.1629 Next 0.8752 All 0.3278 :INFO : Bounds 0.120D+00 0.200D+00 0.114D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 4.702 RED 0.273 PRED 0.163 NEXT 0.875 :INFO : DMIXM and Projections 0.114D+00 0.875D+00 :DIRP : |BROYD|= 0.541D-03 |PRATT|= 0.888D-04 ANGLE= 109.8 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.686D-03 ANGLE= 83.1 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278458 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231686 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783624 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.411264 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.349 0.000 0.000 17.349 partial forces :FOR003: 3.ATOM 89.523 0.000 0.000 -89.523 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.349 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.523 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.349000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.523000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE500:500. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.29052 *10**21 V / m**2 V20 TOT/SRF= 0.25159 0.02254 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14526 0.00000 0.00000 -0.14526 0.00000 0.00000 0.00000 -0.14526 0.00000 0.00000 -0.14526 0.00000 0.00000 0.00000 0.29052 0.00000 0.00000 0.29052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.17197 *10**21 V / m**2 V20 TOT/SRF= -1.88098 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08598 0.00000 0.00000 1.08598 0.00000 0.00000 0.00000 1.08598 0.00000 0.00000 1.08598 0.00000 0.00000 0.00000 -2.17197 0.00000 0.00000 -2.17197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43280E+00 :EFG003: EFG = -1.12178 *10**21 V / m**2 V20 TOT/SRF= -0.97149 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56089 0.00000 0.00000 0.56089 0.00000 0.00000 0.00000 0.56089 0.00000 0.00000 0.56089 0.00000 0.00000 0.00000 -1.12178 0.00000 0.00000 -1.12178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.282 0.000 0.000 102.282 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.265 0.000 0.000 -134.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3133876E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3133876E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230092E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230092E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883859E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883859E-02 :DEN : DENSITY INTEGRALS = -6085.454924 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52142 -0.45877 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02784 0.52142 -0.54925 v5,v5c,v5x -1.21353 -0.45877 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992078 -5.0991731 -3.4995723 -3.4995723 -3.4934749 :EIG00006: -3.4934749 -3.4920188 -3.4906831 -2.6569710 -2.6569710 :EIG00011: -2.6567519 -2.6567519 -2.6544530 -2.6541597 -1.2934788 :EIG00016: -1.2932944 -1.2928017 -1.2925298 -1.2922770 -1.2922770 :EIG00021: -1.2919321 -1.2919321 -1.2913590 -1.2913026 -0.3411366 :EIG00026: -0.1913106 0.0511066 0.1607597 0.2198637 0.2198637 :EIG00031: 0.2368956 0.3189106 0.3270003 0.3270003 0.3350245 :EIG00036: 0.3940948 0.4073814 0.4073814 0.4361719 0.5386457 :EIG00041: 0.6562728 0.6798458 0.6798458 0.7232630 0.7358468 :EIG00046: 0.8017586 0.8206422 0.8206422 0.9998069 1.0036371 :EIG00051: 1.0964576 1.1741153 1.1741153 1.2265220 1.2309003 :EIG00056: 1.3162486 1.3192373 1.3192373 1.5213347 1.5213347 :EIG00061: 1.5232772 1.5232772 1.5713220 1.6143390 1.6515042 :EIG00066: 1.6515042 1.6727129 1.7213051 1.7273738 1.8539388 :EIG00071: 1.9641369 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182072 0.244233 2.00000000 :BAN00031: 31 0.222426 0.269112 2.00000000 :BAN00032: 32 0.235958 0.334464 2.00000000 :BAN00033: 33 0.265672 0.334464 2.00000000 :BAN00034: 34 0.273762 0.348470 2.00000000 :BAN00035: 35 0.288178 0.376635 2.00000000 :BAN00036: 36 0.299066 0.394099 1.93046820 :BAN00037: 37 0.339073 0.423060 1.89549919 :BAN00038: 38 0.339534 0.429804 1.86880020 :BAN00039: 39 0.369759 0.524428 0.19900953 :BAN00040: 40 0.370323 0.554731 0.10622287 :BAN00041: 41 0.440164 0.662241 0.00000000 :BAN00042: 42 0.440201 0.679874 0.00000000 :BAN00043: 43 0.601634 0.820719 0.00000000 :BAN00044: 44 0.605810 0.839704 0.00000000 :BAN00045: 45 0.631720 0.911855 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88805 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48215 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234130 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5085 6.2503 0.0254 2.1569 4.3516 0.0000 1.3160 1.2579 1.2125 2.4640 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1641 -0.2508 6.0965 -3.4378 0.0149 -0.5055 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2797 0.1797 0.4119 0.2136 6.2354 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.196090 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3881 0.7453 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6192 -0.2170 0.0807 -0.2012 9.9194 -1.2921 0.0002 -2.0196 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3832 0.1355 1.0527 0.2178 0.0579 0.3053 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.173758 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878588 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1399 -4.7785 6.0406 -2.6365 0.0086 -0.2631 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2370 0.1914 0.3362 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118355 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301061626 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3221273369 = 26.1824355991 sum_i Sigma_oo(i)*n(i)/2= 81.973156125 *n/2= 81.9992189072 :EORB -0.68751984013 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396798100 Ry :2S 001: 2S -59.323220400 Ry :2PP001: 2P* -51.025241972 Ry :2P 001: 2P -50.107834826 Ry :3S 001: 3S -5.988947982 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.347 0.000 0.000 -85.347 :1S 002: 1S -804.518836255 Ry :2S 002: 2S -99.917653562 Ry :2PP002: 2P* -88.775962439 Ry :2P 002: 2P -86.433430215 Ry :3S 002: 3S -11.515534391 Ry :3PP002: 3P* -7.843066225 Ry :3P 002: 3P -7.528818002 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.890 0.000 0.000 44.890 :1S 003: 1S -91.802643994 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058096 0.000000 14883.186521 14889.244617 :RTO002: 2 27.390418 0.000000 31233.451821 31260.842239 :RTO003: 3 71.057351 0.000000 1081.933778 1152.991129 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5255792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2334996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232578 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785877 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278458 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231686 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783624 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000998 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002220 :DIS : CHARGE DISTANCE ( 0.0012782 for atom 1 spin 1) 0.0005334 :BIG check (qbig,qrms,qtot) 0.426D-03 0.531D-03 0.533D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42159 DISTAN 0.0001087 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0003382 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 479 :INFO : Reduction 2.8001 Expected 0.8752 Next 0.2733 All 2.7986 :INFO : Bounds 0.571D-01 0.200D+00 0.366D+00 0.571D-01 :DIRM : MEMORY 8/8 RESCALE 4.814 RED 2.800 PRED 0.875 NEXT 0.273 :INFO : DMIXM and Projections 0.571D-01 0.273D+00 :DIRP : |BROYD|= 0.392D-03 |PRATT|= 0.127D-03 ANGLE= 51.6 DEGREES :DIRB : |BROYD|= 0.175D-02 |PRATT|= 0.961D-03 ANGLE= 42.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5278212 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345639 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231710 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783545 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435791 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.935 0.000 0.000 16.935 partial forces :FOR003: 3.ATOM 89.375 0.000 0.000 -89.375 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.935 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.375 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.935000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.375000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE501:501. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.27767 *10**21 V / m**2 V20 TOT/SRF= 0.24047 0.02253 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13883 0.00000 0.00000 -0.13883 0.00000 0.00000 0.00000 -0.13883 0.00000 0.00000 -0.13883 0.00000 0.00000 0.00000 0.27767 0.00000 0.00000 0.27767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.17317 *10**21 V / m**2 V20 TOT/SRF= -1.88202 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08658 0.00000 0.00000 1.08658 0.00000 0.00000 0.00000 1.08658 0.00000 0.00000 1.08658 0.00000 0.00000 0.00000 -2.17317 0.00000 0.00000 -2.17317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43280E+00 :EFG003: EFG = -1.12203 *10**21 V / m**2 V20 TOT/SRF= -0.97171 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56101 0.00000 0.00000 0.56101 0.00000 0.00000 0.00000 0.56101 0.00000 0.00000 0.56101 0.00000 0.00000 0.00000 -1.12203 0.00000 0.00000 -1.12203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.171 0.000 0.000 102.171 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.305 0.000 0.000 -134.305 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3132037E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3132037E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229843E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3229843E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883707E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883707E-02 :DEN : DENSITY INTEGRALS = -6085.453661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52141 -0.45878 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02784 0.52141 -0.54925 v5,v5c,v5x -1.21355 -0.45878 -0.75477 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00108 0.69815 -0.69708 v5,v5c,v5x 0.00108 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992117 -5.0991769 -3.4996087 -3.4996087 -3.4935103 :EIG00006: -3.4935103 -3.4920200 -3.4906840 -2.6569746 -2.6569746 :EIG00011: -2.6567555 -2.6567555 -2.6544567 -2.6541634 -1.2934772 :EIG00016: -1.2932928 -1.2928000 -1.2925281 -1.2922760 -1.2922760 :EIG00021: -1.2919312 -1.2919312 -1.2913583 -1.2913019 -0.3411365 :EIG00026: -0.1913091 0.0511027 0.1607391 0.2198562 0.2198562 :EIG00031: 0.2368667 0.3189045 0.3269930 0.3269930 0.3350183 :EIG00036: 0.3940565 0.4073761 0.4073761 0.4361360 0.5386458 :EIG00041: 0.6562728 0.6798431 0.6798431 0.7232617 0.7358319 :EIG00046: 0.8017613 0.8206372 0.8206372 0.9998035 1.0036307 :EIG00051: 1.0964537 1.1741137 1.1741137 1.2265200 1.2309001 :EIG00056: 1.3162508 1.3192359 1.3192359 1.5213324 1.5213324 :EIG00061: 1.5232728 1.5232728 1.5713191 1.6143359 1.6515017 :EIG00066: 1.6515017 1.6727131 1.7212974 1.7273736 1.8539358 :EIG00071: 1.9641325 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182061 0.244221 2.00000000 :BAN00031: 31 0.222421 0.269098 2.00000000 :BAN00032: 32 0.235953 0.334455 2.00000000 :BAN00033: 33 0.265664 0.334455 2.00000000 :BAN00034: 34 0.273749 0.348460 2.00000000 :BAN00035: 35 0.288162 0.376631 2.00000000 :BAN00036: 36 0.299059 0.394061 1.93045955 :BAN00037: 37 0.339053 0.423056 1.89555136 :BAN00038: 38 0.339510 0.429800 1.86889438 :BAN00039: 39 0.369746 0.524422 0.19890448 :BAN00040: 40 0.370310 0.554727 0.10619022 :BAN00041: 41 0.440149 0.662241 0.00000000 :BAN00042: 42 0.440186 0.679872 0.00000000 :BAN00043: 43 0.601628 0.820718 0.00000000 :BAN00044: 44 0.605804 0.839701 0.00000000 :BAN00045: 45 0.631710 0.911851 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88802 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5085 6.2505 0.0254 2.1569 4.3516 0.0000 1.3160 1.2580 1.2125 2.4639 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1641 -0.2508 6.0965 -3.4378 0.0149 -0.5055 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2797 0.1796 0.4119 0.2136 6.2355 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.207003 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124411 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3881 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6191 -0.2170 0.0807 -0.2012 9.9194 -1.2921 0.0002 -2.0197 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3832 0.1355 1.0526 0.2178 0.0579 0.3053 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.174018 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878566 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1399 -4.7785 6.0406 -2.6365 0.0086 -0.2631 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2370 0.1914 0.3362 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118324 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301673616 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3221273369 = 26.1824355991 sum_i Sigma_oo(i)*n(i)/2= 81.973156125 *n/2= 81.9992189072 :EORB -0.68751984013 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396808320 Ry :2S 001: 2S -59.323243848 Ry :2PP001: 2P* -51.025263861 Ry :2P 001: 2P -50.107856848 Ry :3S 001: 3S -5.988974581 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.246 0.000 0.000 -85.246 :1S 002: 1S -804.518848409 Ry :2S 002: 2S -99.917661311 Ry :2PP002: 2P* -88.775971004 Ry :2P 002: 2P -86.433438678 Ry :3S 002: 3S -11.515533501 Ry :3PP002: 3P* -7.843065306 Ry :3P 002: 3P -7.528816971 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.884 0.000 0.000 44.884 :1S 003: 1S -91.802645303 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058089 0.000000 14883.186301 14889.244389 :RTO002: 2 27.390219 0.000000 31233.451435 31260.841654 :RTO003: 3 71.057462 0.000000 1081.933824 1152.991286 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5254224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2336486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232091 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5278212 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345639 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231710 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783545 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010193 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000790 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002064 :DIS : CHARGE DISTANCE ( 0.0010193 for atom 1 spin 1) 0.0004349 :BIG check (qbig,qrms,qtot) 0.340D-03 0.426D-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 5.42165 DISTAN 0.0000964 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0002969 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 480 :INFO : Reduction 0.8824 Expected 0.2733 Next 0.1537 All 0.8779 :INFO : Bounds 0.651D-01 0.200D+00 0.650D+00 0.651D-01 :DIRM : MEMORY 8/8 RESCALE 4.936 RED 0.882 PRED 0.273 NEXT 0.154 :INFO : DMIXM and Projections 0.651D-01 0.154D+00 :DIRP : |BROYD|= 0.493D-03 |PRATT|= 0.132D-03 ANGLE= 117.5 DEGREES :DIRB : |BROYD|= 0.136D-02 |PRATT|= 0.961D-03 ANGLE= 80.2 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277627 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345995 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231760 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783432 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435816 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 16.925 0.000 0.000 16.925 partial forces :FOR003: 3.ATOM 89.421 0.000 0.000 -89.421 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 16.925 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.421 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 16.925000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.421000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE502:502. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42265E+00 :EFG001: EFG = 0.26980 *10**21 V / m**2 V20 TOT/SRF= 0.23366 0.02248 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13490 0.00000 0.00000 -0.13490 0.00000 0.00000 0.00000 -0.13490 0.00000 0.00000 -0.13490 0.00000 0.00000 0.00000 0.26980 0.00000 0.00000 0.26980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.17144 *10**21 V / m**2 V20 TOT/SRF= -1.88052 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08572 0.00000 0.00000 1.08572 0.00000 0.00000 0.00000 1.08572 0.00000 0.00000 1.08572 0.00000 0.00000 0.00000 -2.17144 0.00000 0.00000 -2.17144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12240 *10**21 V / m**2 V20 TOT/SRF= -0.97203 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56120 0.00000 0.00000 0.56120 0.00000 0.00000 0.00000 0.56120 0.00000 0.00000 0.56120 0.00000 0.00000 0.00000 -1.12240 0.00000 0.00000 -1.12240 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.517 0.000 0.000 102.517 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.359 0.000 0.000 -134.359 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129474E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3129474E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231077E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231077E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883495E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883495E-02 :DEN : DENSITY INTEGRALS = -6085.451820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52140 -0.45878 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52140 -0.54926 v5,v5c,v5x -1.21355 -0.45878 -0.75477 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69707 v5,v5c,v5x 0.00107 0.69815 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992174 -5.0991827 -3.4996380 -3.4996380 -3.4935399 :EIG00006: -3.4935399 -3.4920341 -3.4906982 -2.6569798 -2.6569798 :EIG00011: -2.6567607 -2.6567607 -2.6544618 -2.6541685 -1.2934734 :EIG00016: -1.2932891 -1.2927965 -1.2925246 -1.2922741 -1.2922741 :EIG00021: -1.2919292 -1.2919292 -1.2913567 -1.2913003 -0.3411340 :EIG00026: -0.1913053 0.0510956 0.1607273 0.2198497 0.2198497 :EIG00031: 0.2368446 0.3188943 0.3269862 0.3269862 0.3350103 :EIG00036: 0.3940314 0.4073705 0.4073705 0.4361065 0.5386403 :EIG00041: 0.6562735 0.6798388 0.6798388 0.7232572 0.7358244 :EIG00046: 0.8017664 0.8206285 0.8206285 0.9997988 1.0036231 :EIG00051: 1.0964482 1.1741141 1.1741141 1.2265142 1.2308963 :EIG00056: 1.3162529 1.3192339 1.3192339 1.5213294 1.5213294 :EIG00061: 1.5232642 1.5232642 1.5713153 1.6143373 1.6514962 :EIG00066: 1.6514962 1.6727135 1.7212872 1.7273773 1.8539302 :EIG00071: 1.9641277 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182057 0.244212 2.00000000 :BAN00031: 31 0.222417 0.269084 2.00000000 :BAN00032: 32 0.235948 0.334446 2.00000000 :BAN00033: 33 0.265657 0.334446 2.00000000 :BAN00034: 34 0.273739 0.348448 2.00000000 :BAN00035: 35 0.288147 0.376625 2.00000000 :BAN00036: 36 0.299049 0.394036 1.93045262 :BAN00037: 37 0.339036 0.423052 1.89557971 :BAN00038: 38 0.339491 0.429798 1.86894158 :BAN00039: 39 0.369732 0.524414 0.19885604 :BAN00040: 40 0.370295 0.554720 0.10617005 :BAN00041: 41 0.440131 0.662241 0.00000000 :BAN00042: 42 0.440168 0.679867 0.00000000 :BAN00043: 43 0.601618 0.820715 0.00000000 :BAN00044: 44 0.605795 0.839697 0.00000000 :BAN00045: 45 0.631698 0.911847 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88801 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48211 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234405 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2506 0.0254 2.1569 4.3516 0.0000 1.3160 1.2581 1.2126 2.4639 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1641 -0.2508 6.0965 -3.4379 0.0149 -0.5055 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2797 0.1796 0.4119 0.2135 6.2357 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.211368 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124363 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3880 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6192 -0.2170 0.0806 -0.2012 9.9194 -1.2921 0.0002 -2.0198 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3832 0.1355 1.0526 0.2178 0.0579 0.3053 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.174304 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878554 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1399 -4.7785 6.0406 -2.6365 0.0086 -0.2631 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2370 0.1914 0.3362 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118314 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.302230081 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3221273369 = 26.1824355991 sum_i Sigma_oo(i)*n(i)/2= 81.973156125 *n/2= 81.9992189072 :EORB -0.68751984013 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396869080 Ry :2S 001: 2S -59.323297696 Ry :2PP001: 2P* -51.025319019 Ry :2P 001: 2P -50.107911882 Ry :3S 001: 3S -5.989000849 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.386 0.000 0.000 -85.386 :1S 002: 1S -804.518859289 Ry :2S 002: 2S -99.917667194 Ry :2PP002: 2P* -88.775977744 Ry :2P 002: 2P -86.433445310 Ry :3S 002: 3S -11.515531358 Ry :3PP002: 3P* -7.843063115 Ry :3P 002: 3P -7.528814670 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.871 0.000 0.000 44.871 :1S 003: 1S -91.802640033 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058032 0.000000 14883.186709 14889.244742 :RTO002: 2 27.389996 0.000000 31233.451022 31260.841018 :RTO003: 3 71.057638 0.000000 1081.933844 1152.991482 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5252903 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2337748 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231605 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277627 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345995 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231760 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783432 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000845 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002052 :DIS : CHARGE DISTANCE ( 0.0008353 for atom 1 spin 1) 0.0003750 :BIG check (qbig,qrms,qtot) 0.278D-03 0.353D-03 0.375D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42180 DISTAN 0.0001095 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0002711 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.502D+01 :INFO : Number of Memory Steps 8 Skipping 481 :INFO : Reduction 1.0306 Expected 0.1537 Next 0.1315 All 0.9181 :INFO : Bounds 0.709D-01 0.200D+00 0.761D+00 0.709D-01 :DIRM : MEMORY 8/8 RESCALE 5.021 RED 1.031 PRED 0.154 NEXT 0.131 :INFO : DMIXM and Projections 0.709D-01 0.131D+00 :DIRP : |BROYD|= 0.346D-03 |PRATT|= 0.166D-03 ANGLE= 101.2 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.962D-03 ANGLE= 135.5 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277927 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231851 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435846 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.131 0.000 0.000 17.131 partial forces :FOR003: 3.ATOM 89.488 0.000 0.000 -89.488 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.131 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.488 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.131000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.488000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE503:503. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.27945 *10**21 V / m**2 V20 TOT/SRF= 0.24201 0.02250 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.13972 0.00000 0.00000 -0.13972 0.00000 0.00000 0.00000 -0.13972 0.00000 0.00000 -0.13972 0.00000 0.00000 0.00000 0.27945 0.00000 0.00000 0.27945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.17067 *10**21 V / m**2 V20 TOT/SRF= -1.87985 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08533 0.00000 0.00000 1.08533 0.00000 0.00000 0.00000 1.08533 0.00000 0.00000 1.08533 0.00000 0.00000 0.00000 -2.17067 0.00000 0.00000 -2.17067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12210 *10**21 V / m**2 V20 TOT/SRF= -0.97177 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56105 0.00000 0.00000 0.56105 0.00000 0.00000 0.00000 0.56105 0.00000 0.00000 0.56105 0.00000 0.00000 0.00000 -1.12210 0.00000 0.00000 -1.12210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.593 0.000 0.000 102.593 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.407 0.000 0.000 -134.407 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131777E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131777E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231103E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231103E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883760E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883760E-02 :DEN : DENSITY INTEGRALS = -6085.453672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45877 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52139 -0.54925 v5,v5c,v5x -1.21354 -0.45877 -0.75477 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69815 -0.69708 v5,v5c,v5x 0.00107 0.69815 -0.69708 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992162 -5.0991815 -3.4996062 -3.4996062 -3.4935079 :EIG00006: -3.4935079 -3.4920238 -3.4906878 -2.6569790 -2.6569790 :EIG00011: -2.6567599 -2.6567599 -2.6544608 -2.6541675 -1.2934697 :EIG00016: -1.2932854 -1.2927928 -1.2925209 -1.2922697 -1.2922697 :EIG00021: -1.2919248 -1.2919248 -1.2913521 -1.2912958 -0.3411319 :EIG00026: -0.1913038 0.0511000 0.1607454 0.2198593 0.2198593 :EIG00031: 0.2368688 0.3189033 0.3269956 0.3269956 0.3350198 :EIG00036: 0.3940630 0.4073778 0.4073778 0.4361364 0.5386415 :EIG00041: 0.6562760 0.6798443 0.6798443 0.7232594 0.7358380 :EIG00046: 0.8017650 0.8206325 0.8206325 0.9998033 1.0036284 :EIG00051: 1.0964513 1.1741168 1.1741168 1.2265167 1.2308978 :EIG00056: 1.3162530 1.3192368 1.3192368 1.5213327 1.5213327 :EIG00061: 1.5232678 1.5232678 1.5713191 1.6143420 1.6514995 :EIG00066: 1.6514995 1.6727131 1.7212951 1.7273799 1.8539327 :EIG00071: 1.9641313 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182067 0.244224 2.00000000 :BAN00031: 31 0.222423 0.269098 2.00000000 :BAN00032: 32 0.235956 0.334458 2.00000000 :BAN00033: 33 0.265666 0.334458 2.00000000 :BAN00034: 34 0.273752 0.348461 2.00000000 :BAN00035: 35 0.288163 0.376632 2.00000000 :BAN00036: 36 0.299056 0.394067 1.93045836 :BAN00037: 37 0.339056 0.423059 1.89554041 :BAN00038: 38 0.339514 0.429804 1.86887398 :BAN00039: 39 0.369747 0.524422 0.19893071 :BAN00040: 40 0.370310 0.554725 0.10619653 :BAN00041: 41 0.440146 0.662244 0.00000000 :BAN00042: 42 0.440183 0.679873 0.00000000 :BAN00043: 43 0.601626 0.820716 0.00000000 :BAN00044: 44 0.605802 0.839701 0.00000000 :BAN00045: 45 0.631706 0.911852 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88803 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234268 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2505 0.0254 2.1569 4.3516 0.0000 1.3160 1.2580 1.2125 2.4639 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1641 -0.2508 6.0965 -3.4378 0.0149 -0.5055 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2797 0.1796 0.4119 0.2136 6.2355 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.204729 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3881 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6192 -0.2170 0.0806 -0.2012 9.9194 -1.2920 0.0002 -2.0198 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3832 0.1355 1.0526 0.2178 0.0579 0.3053 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.174109 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878578 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1399 -4.7785 6.0406 -2.6365 0.0086 -0.2631 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2370 0.1914 0.3362 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118354 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301534653 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3221273369 = 26.1824355991 sum_i Sigma_oo(i)*n(i)/2= 81.973156125 *n/2= 81.9992189072 :EORB -0.68751984013 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396824826 Ry :2S 001: 2S -59.323256123 Ry :2PP001: 2P* -51.025276841 Ry :2P 001: 2P -50.107869764 Ry :3S 001: 3S -5.988974677 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.490 0.000 0.000 -85.490 :1S 002: 1S -804.518847508 Ry :2S 002: 2S -99.917658654 Ry :2PP002: 2P* -88.775968667 Ry :2P 002: 2P -86.433436300 Ry :3S 002: 3S -11.515526912 Ry :3PP002: 3P* -7.843058687 Ry :3P 002: 3P -7.528810290 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.902 0.000 0.000 44.902 :1S 003: 1S -91.802646202 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058053 0.000000 14883.186534 14889.244587 :RTO002: 2 27.390067 0.000000 31233.451561 31260.841627 :RTO003: 3 71.057650 0.000000 1081.933810 1152.991460 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5254447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2336380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231964 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785780 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231851 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000780 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002203 :DIS : CHARGE DISTANCE ( 0.0010134 for atom 1 spin 1) 0.0004373 :BIG check (qbig,qrms,qtot) 0.338D-03 0.425D-03 0.437D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42174 DISTAN 0.0001147 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0003117 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 482 :INFO : Reduction 1.0997 Expected 0.1315 Next 0.1166 All 1.1466 :INFO : Bounds 0.618D-01 0.200D+00 0.858D+00 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 5.140 RED 1.100 PRED 0.131 NEXT 0.117 :INFO : DMIXM and Projections 0.618D-01 0.117D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.155D-03 ANGLE= 152.0 DEGREES :DIRB : |BROYD|= 0.467D-03 |PRATT|= 0.962D-03 ANGLE= 147.5 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277871 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345651 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231912 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783502 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.103 0.000 0.000 17.103 partial forces :FOR003: 3.ATOM 89.505 0.000 0.000 -89.505 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.103 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.505 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.103000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.505000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE504:504. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.28034 *10**21 V / m**2 V20 TOT/SRF= 0.24278 0.02249 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14017 0.00000 0.00000 -0.14017 0.00000 0.00000 0.00000 -0.14017 0.00000 0.00000 -0.14017 0.00000 0.00000 0.00000 0.28034 0.00000 0.00000 0.28034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24288E+00 :EFG002: EFG = -2.17040 *10**21 V / m**2 V20 TOT/SRF= -1.87962 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08520 0.00000 0.00000 1.08520 0.00000 0.00000 0.00000 1.08520 0.00000 0.00000 1.08520 0.00000 0.00000 0.00000 -2.17040 0.00000 0.00000 -2.17040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12205 *10**21 V / m**2 V20 TOT/SRF= -0.97173 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56103 0.00000 0.00000 0.56103 0.00000 0.00000 0.00000 0.56103 0.00000 0.00000 0.56103 0.00000 0.00000 0.00000 -1.12205 0.00000 0.00000 -1.12205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.656 0.000 0.000 102.656 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.412 0.000 0.000 -134.412 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3132014E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3132014E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231082E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231082E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883807E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883807E-02 :DEN : DENSITY INTEGRALS = -6085.454207 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52139 -0.45877 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02786 0.52139 -0.54925 v5,v5c,v5x -1.21354 -0.45877 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4995 E(BOTTOM)= -3.527 E(TOP)= -3.472 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992196 -5.0991849 -3.4995981 -3.4995981 -3.4935009 :EIG00006: -3.4935009 -3.4920172 -3.4906815 -2.6569825 -2.6569825 :EIG00011: -2.6567634 -2.6567634 -2.6544645 -2.6541711 -1.2934667 :EIG00016: -1.2932824 -1.2927899 -1.2925180 -1.2922669 -1.2922669 :EIG00021: -1.2919220 -1.2919220 -1.2913493 -1.2912929 -0.3411309 :EIG00026: -0.1913024 0.0511004 0.1607492 0.2198635 0.2198635 :EIG00031: 0.2368743 0.3189085 0.3269998 0.3269998 0.3350260 :EIG00036: 0.3940707 0.4073806 0.4073806 0.4361438 0.5386414 :EIG00041: 0.6562764 0.6798472 0.6798472 0.7232613 0.7358416 :EIG00046: 0.8017666 0.8206324 0.8206324 0.9998046 1.0036286 :EIG00051: 1.0964522 1.1741171 1.1741171 1.2265172 1.2308978 :EIG00056: 1.3162533 1.3192378 1.3192378 1.5213328 1.5213328 :EIG00061: 1.5232679 1.5232679 1.5713199 1.6143429 1.6515000 :EIG00066: 1.6515000 1.6727142 1.7212966 1.7273806 1.8539325 :EIG00071: 1.9641327 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182069 0.244228 2.00000000 :BAN00031: 31 0.222427 0.269103 2.00000000 :BAN00032: 32 0.235958 0.334463 2.00000000 :BAN00033: 33 0.265669 0.334463 2.00000000 :BAN00034: 34 0.273757 0.348467 2.00000000 :BAN00035: 35 0.288168 0.376635 2.00000000 :BAN00036: 36 0.299058 0.394075 1.93045975 :BAN00037: 37 0.339062 0.423061 1.89553331 :BAN00038: 38 0.339520 0.429806 1.86886302 :BAN00039: 39 0.369753 0.524425 0.19894006 :BAN00040: 40 0.370317 0.554726 0.10620386 :BAN00041: 41 0.440152 0.662244 0.00000000 :BAN00042: 42 0.440189 0.679876 0.00000000 :BAN00043: 43 0.601628 0.820717 0.00000000 :BAN00044: 44 0.605804 0.839702 0.00000000 :BAN00045: 45 0.631708 0.911854 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88803 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48214 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234223 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5085 6.2504 0.0254 2.1569 4.3516 0.0000 1.3160 1.2580 1.2125 2.4639 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1641 -0.2508 6.0965 -3.4378 0.0149 -0.5055 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2797 0.1797 0.4119 0.2136 6.2355 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.204374 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3881 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6192 -0.2170 0.0806 -0.2012 9.9194 -1.2920 0.0002 -2.0196 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3832 0.1355 1.0526 0.2178 0.0579 0.3053 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.174126 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878588 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1399 -4.7785 6.0406 -2.6365 0.0086 -0.2631 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2370 0.1914 0.3362 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118372 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301345142 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3221273369 = 26.1824355991 sum_i Sigma_oo(i)*n(i)/2= 81.973156125 *n/2= 81.9992189072 :EORB -0.68751984013 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396813803 Ry :2S 001: 2S -59.323244684 Ry :2PP001: 2P* -51.025265406 Ry :2P 001: 2P -50.107858330 Ry :3S 001: 3S -5.988966089 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.529 0.000 0.000 -85.529 :1S 002: 1S -804.518844022 Ry :2S 002: 2S -99.917655515 Ry :2PP002: 2P* -88.775965480 Ry :2P 002: 2P -86.433433119 Ry :3S 002: 3S -11.515523939 Ry :3PP002: 3P* -7.843055718 Ry :3P 002: 3P -7.528807323 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.904 0.000 0.000 44.904 :1S 003: 1S -91.802653265 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058064 0.000000 14883.186487 14889.244551 :RTO002: 2 27.390057 0.000000 31233.451648 31260.841704 :RTO003: 3 71.057812 0.000000 1081.933810 1152.991622 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5254968 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277871 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345651 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231912 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783502 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011268 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000794 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002315 :DIS : CHARGE DISTANCE ( 0.0011268 for atom 1 spin 1) 0.0004792 :BIG check (qbig,qrms,qtot) 0.376D-03 0.471D-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 5.42175 DISTAN 0.0001194 :CHARG: CLM CHARGE TOTAL 3.35146 DISTAN 0.0003207 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.526D+01 :INFO : Number of Memory Steps 8 Skipping 483 :INFO : Reduction 1.0353 Expected 0.1166 Next 0.1064 All 1.0293 :INFO : Bounds 0.601D-01 0.200D+00 0.939D+00 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 5.263 RED 1.035 PRED 0.117 NEXT 0.106 :INFO : DMIXM and Projections 0.601D-01 0.106D+00 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.161D-03 ANGLE= 83.1 DEGREES :DIRB : |BROYD|= 0.652D-03 |PRATT|= 0.963D-03 ANGLE= 66.5 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277875 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345877 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231682 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.127 0.000 0.000 17.127 partial forces :FOR003: 3.ATOM 89.508 0.000 0.000 -89.508 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.127 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.508 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.127000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.508000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE505:505. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.28200 *10**21 V / m**2 V20 TOT/SRF= 0.24422 0.02249 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14100 0.00000 0.00000 -0.14100 0.00000 0.00000 0.00000 -0.14100 0.00000 0.00000 -0.14100 0.00000 0.00000 0.00000 0.28200 0.00000 0.00000 0.28200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.17060 *10**21 V / m**2 V20 TOT/SRF= -1.87979 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08530 0.00000 0.00000 1.08530 0.00000 0.00000 0.00000 1.08530 0.00000 0.00000 1.08530 0.00000 0.00000 0.00000 -2.17060 0.00000 0.00000 -2.17060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12217 *10**21 V / m**2 V20 TOT/SRF= -0.97183 -0.02401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56108 0.00000 0.00000 0.56108 0.00000 0.00000 0.00000 0.56108 0.00000 0.00000 0.56108 0.00000 0.00000 0.00000 -1.12217 0.00000 0.00000 -1.12217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.556 0.000 0.000 102.556 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.279 0.000 0.000 -134.279 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131068E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3131068E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231190E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883589E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883589E-02 :DEN : DENSITY INTEGRALS = -6085.452772 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52140 -0.45877 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02785 0.52140 -0.54926 v5,v5c,v5x -1.21353 -0.45877 -0.75477 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992136 -5.0991789 -3.4996033 -3.4996033 -3.4935050 :EIG00006: -3.4935050 -3.4920335 -3.4906976 -2.6569763 -2.6569763 :EIG00011: -2.6567572 -2.6567572 -2.6544583 -2.6541650 -1.2934773 :EIG00016: -1.2932930 -1.2928005 -1.2925286 -1.2922772 -1.2922772 :EIG00021: -1.2919323 -1.2919323 -1.2913596 -1.2913032 -0.3411355 :EIG00026: -0.1913084 0.0510996 0.1607457 0.2198557 0.2198557 :EIG00031: 0.2368720 0.3188997 0.3269922 0.3269922 0.3350153 :EIG00036: 0.3940672 0.4073748 0.4073748 0.4361409 0.5386406 :EIG00041: 0.6562721 0.6798404 0.6798404 0.7232586 0.7358374 :EIG00046: 0.8017632 0.8206340 0.8206340 0.9998015 1.0036296 :EIG00051: 1.0964525 1.1741147 1.1741147 1.2265165 1.2308965 :EIG00056: 1.3162498 1.3192346 1.3192346 1.5213312 1.5213312 :EIG00061: 1.5232692 1.5232692 1.5713177 1.6143386 1.6514986 :EIG00066: 1.6514986 1.6727137 1.7212946 1.7273758 1.8539336 :EIG00071: 1.9641323 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182065 0.244222 2.00000000 :BAN00031: 31 0.222421 0.269097 2.00000000 :BAN00032: 32 0.235953 0.334454 2.00000000 :BAN00033: 33 0.265664 0.334454 2.00000000 :BAN00034: 34 0.273750 0.348457 2.00000000 :BAN00035: 35 0.288161 0.376628 2.00000000 :BAN00036: 36 0.299055 0.394071 1.93046125 :BAN00037: 37 0.339054 0.423055 1.89553019 :BAN00038: 38 0.339514 0.429800 1.86885289 :BAN00039: 39 0.369743 0.524420 0.19895502 :BAN00040: 40 0.370307 0.554724 0.10620066 :BAN00041: 41 0.440145 0.662240 0.00000000 :BAN00042: 42 0.440183 0.679869 0.00000000 :BAN00043: 43 0.601625 0.820716 0.00000000 :BAN00044: 44 0.605801 0.839700 0.00000000 :BAN00045: 45 0.631708 0.911851 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88803 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2505 0.0254 2.1569 4.3516 0.0000 1.3160 1.2580 1.2125 2.4640 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1641 -0.2508 6.0965 -3.4378 0.0149 -0.5055 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2797 0.1796 0.4119 0.2136 6.2355 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.200720 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3881 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6192 -0.2170 0.0807 -0.2012 9.9194 -1.2921 0.0002 -2.0197 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3832 0.1355 1.0526 0.2178 0.0579 0.3053 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.174037 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878572 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1399 -4.7785 6.0406 -2.6365 0.0086 -0.2631 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2370 0.1914 0.3362 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118335 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301710495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3221273369 = 26.1824355991 sum_i Sigma_oo(i)*n(i)/2= 81.973156125 *n/2= 81.9992189072 :EORB -0.68751984013 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396869445 Ry :2S 001: 2S -59.323280614 Ry :2PP001: 2P* -51.025304060 Ry :2P 001: 2P -50.107896738 Ry :3S 001: 3S -5.988976144 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.435 0.000 0.000 -85.435 :1S 002: 1S -804.518847526 Ry :2S 002: 2S -99.917660164 Ry :2PP002: 2P* -88.775969818 Ry :2P 002: 2P -86.433437496 Ry :3S 002: 3S -11.515534450 Ry :3PP002: 3P* -7.843066247 Ry :3P 002: 3P -7.528817937 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.864 0.000 0.000 44.864 :1S 003: 1S -91.802639608 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058038 0.000000 14883.187018 14889.245056 :RTO002: 2 27.390239 0.000000 31233.451306 31260.841545 :RTO003: 3 71.057526 0.000000 1081.933806 1152.991331 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5254366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2336327 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345877 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231682 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783504 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010416 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000756 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002178 :DIS : CHARGE DISTANCE ( 0.0010416 for atom 1 spin 1) 0.0004450 :BIG check (qbig,qrms,qtot) 0.347D-03 0.436D-03 0.445D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42173 DISTAN 0.0001185 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0003143 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.539D+01 :INFO : Number of Memory Steps 8 Skipping 484 :INFO : Reduction 0.9859 Expected 0.1064 Next 0.1059 All 0.9803 :INFO : Bounds 0.613D-01 0.200D+00 0.944D+00 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 5.389 RED 0.986 PRED 0.106 NEXT 0.106 :INFO : DMIXM and Projections 0.613D-01 0.106D+00 :DIRP : |BROYD|= 0.259D-03 |PRATT|= 0.167D-03 ANGLE= 141.3 DEGREES :DIRB : |BROYD|= 0.634D-03 |PRATT|= 0.964D-03 ANGLE= 126.4 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277646 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231653 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.121 0.000 0.000 17.121 partial forces :FOR003: 3.ATOM 89.415 0.000 0.000 -89.415 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.121 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.415 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.121000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.415000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE506:506. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.28204 *10**21 V / m**2 V20 TOT/SRF= 0.24426 0.02247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14102 0.00000 0.00000 -0.14102 0.00000 0.00000 0.00000 -0.14102 0.00000 0.00000 -0.14102 0.00000 0.00000 0.00000 0.28204 0.00000 0.00000 0.28204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.17017 *10**21 V / m**2 V20 TOT/SRF= -1.87942 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08508 0.00000 0.00000 1.08508 0.00000 0.00000 0.00000 1.08508 0.00000 0.00000 1.08508 0.00000 0.00000 0.00000 -2.17017 0.00000 0.00000 -2.17017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12223 *10**21 V / m**2 V20 TOT/SRF= -0.97188 -0.02400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56111 0.00000 0.00000 0.56111 0.00000 0.00000 0.00000 0.56111 0.00000 0.00000 0.56111 0.00000 0.00000 0.00000 -1.12223 0.00000 0.00000 -1.12223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.647 0.000 0.000 102.647 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.217 0.000 0.000 -134.217 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130365E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130365E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231357E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231357E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883486E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883486E-02 :DEN : DENSITY INTEGRALS = -6085.452382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52141 -0.45876 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02785 0.52141 -0.54926 v5,v5c,v5x -1.21352 -0.45876 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992181 -5.0991834 -3.4995983 -3.4995983 -3.4935000 :EIG00006: -3.4935000 -3.4920319 -3.4906959 -2.6569807 -2.6569807 :EIG00011: -2.6567616 -2.6567616 -2.6544629 -2.6541696 -1.2934780 :EIG00016: -1.2932937 -1.2928015 -1.2925296 -1.2922784 -1.2922784 :EIG00021: -1.2919335 -1.2919335 -1.2913607 -1.2913044 -0.3411361 :EIG00026: -0.1913089 0.0510986 0.1607472 0.2198578 0.2198578 :EIG00031: 0.2368757 0.3189025 0.3269939 0.3269939 0.3350190 :EIG00036: 0.3940726 0.4073752 0.4073752 0.4361455 0.5386389 :EIG00041: 0.6562703 0.6798405 0.6798405 0.7232598 0.7358387 :EIG00046: 0.8017650 0.8206332 0.8206332 0.9998009 1.0036287 :EIG00051: 1.0964536 1.1741137 1.1741137 1.2265155 1.2308950 :EIG00056: 1.3162486 1.3192339 1.3192339 1.5213297 1.5213297 :EIG00061: 1.5232685 1.5232685 1.5713168 1.6143377 1.6514976 :EIG00066: 1.6514976 1.6727158 1.7212939 1.7273748 1.8539329 :EIG00071: 1.9641336 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182065 0.244224 2.00000000 :BAN00031: 31 0.222422 0.269100 2.00000000 :BAN00032: 32 0.235953 0.334456 2.00000000 :BAN00033: 33 0.265665 0.334456 2.00000000 :BAN00034: 34 0.273753 0.348460 2.00000000 :BAN00035: 35 0.288164 0.376629 2.00000000 :BAN00036: 36 0.299056 0.394077 1.93046302 :BAN00037: 37 0.339058 0.423055 1.89552389 :BAN00038: 38 0.339518 0.429800 1.86884206 :BAN00039: 39 0.369747 0.524421 0.19896427 :BAN00040: 40 0.370310 0.554724 0.10620675 :BAN00041: 41 0.440148 0.662238 0.00000000 :BAN00042: 42 0.440185 0.679869 0.00000000 :BAN00043: 43 0.601625 0.820716 0.00000000 :BAN00044: 44 0.605801 0.839700 0.00000000 :BAN00045: 45 0.631709 0.911851 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88803 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234228 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2504 0.0254 2.1569 4.3516 0.0000 1.3160 1.2579 1.2125 2.4640 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1641 -0.2508 6.0965 -3.4378 0.0149 -0.5055 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2797 0.1796 0.4119 0.2136 6.2355 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.199643 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3881 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6192 -0.2170 0.0806 -0.2012 9.9194 -1.2921 0.0002 -2.0197 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3832 0.1355 1.0527 0.2178 0.0579 0.3053 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.174068 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878580 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1399 -4.7785 6.0406 -2.6365 0.0086 -0.2631 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2370 0.1914 0.3362 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118341 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301713202 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3221273369 = 26.1824355991 sum_i Sigma_oo(i)*n(i)/2= 81.973156125 *n/2= 81.9992189072 :EORB -0.68751984013 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396900551 Ry :2S 001: 2S -59.323295285 Ry :2PP001: 2P* -51.025320958 Ry :2P 001: 2P -50.107913437 Ry :3S 001: 3S -5.988972329 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.456 0.000 0.000 -85.456 :1S 002: 1S -804.518846040 Ry :2S 002: 2S -99.917658958 Ry :2PP002: 2P* -88.775968517 Ry :2P 002: 2P -86.433436208 Ry :3S 002: 3S -11.515535447 Ry :3PP002: 3P* -7.843067256 Ry :3P 002: 3P -7.528818979 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.840 0.000 0.000 44.840 :1S 003: 1S -91.802644544 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058024 0.000000 14883.187389 14889.245412 :RTO002: 2 27.390298 0.000000 31233.451144 31260.841441 :RTO003: 3 71.057714 0.000000 1081.933811 1152.991525 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5254714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232211 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785797 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231653 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010942 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000798 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002297 :DIS : CHARGE DISTANCE ( 0.0010942 for atom 1 spin 1) 0.0004679 :BIG check (qbig,qrms,qtot) 0.365D-03 0.458D-03 0.468D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42176 DISTAN 0.0001277 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0003255 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.551D+01 :INFO : Number of Memory Steps 8 Skipping 485 :INFO : Reduction 1.0569 Expected 0.1059 Next 0.1029 All 1.0372 :INFO : Bounds 0.591D-01 0.200D+00 0.972D+00 0.591D-01 :DIRM : MEMORY 8/8 RESCALE 5.511 RED 1.057 PRED 0.106 NEXT 0.103 :INFO : DMIXM and Projections 0.591D-01 0.103D+00 :DIRP : |BROYD|= 0.254D-04 |PRATT|= 0.177D-03 ANGLE= 147.6 DEGREES :DIRB : |BROYD|= 0.763D-04 |PRATT|= 0.964D-03 ANGLE= 120.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277607 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346102 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231657 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783437 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435804 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.191 0.000 0.000 17.191 partial forces :FOR003: 3.ATOM 89.377 0.000 0.000 -89.377 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.191 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.377 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.191000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.377000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE507:507. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42264E+00 :EFG001: EFG = 0.28190 *10**21 V / m**2 V20 TOT/SRF= 0.24413 0.02247 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14095 0.00000 0.00000 -0.14095 0.00000 0.00000 0.00000 -0.14095 0.00000 0.00000 -0.14095 0.00000 0.00000 0.00000 0.28190 0.00000 0.00000 0.28190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.17012 *10**21 V / m**2 V20 TOT/SRF= -1.87938 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08506 0.00000 0.00000 1.08506 0.00000 0.00000 0.00000 1.08506 0.00000 0.00000 1.08506 0.00000 0.00000 0.00000 -2.17012 0.00000 0.00000 -2.17012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43279E+00 :EFG003: EFG = -1.12223 *10**21 V / m**2 V20 TOT/SRF= -0.97188 -0.02400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56112 0.00000 0.00000 0.56112 0.00000 0.00000 0.00000 0.56112 0.00000 0.00000 0.56112 0.00000 0.00000 0.00000 -1.12223 0.00000 0.00000 -1.12223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.681 0.000 0.000 102.681 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.223 0.000 0.000 -134.223 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130307E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130307E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231370E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231370E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883481E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883481E-02 :DEN : DENSITY INTEGRALS = -6085.452342 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52141 -0.45876 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02785 0.52141 -0.54926 v5,v5c,v5x -1.21352 -0.45876 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992188 -5.0991840 -3.4995975 -3.4995975 -3.4934992 :EIG00006: -3.4934992 -3.4920310 -3.4906950 -2.6569813 -2.6569813 :EIG00011: -2.6567622 -2.6567622 -2.6544635 -2.6541702 -1.2934779 :EIG00016: -1.2932936 -1.2928013 -1.2925295 -1.2922783 -1.2922783 :EIG00021: -1.2919335 -1.2919335 -1.2913607 -1.2913043 -0.3411358 :EIG00026: -0.1913086 0.0510985 0.1607480 0.2198587 0.2198587 :EIG00031: 0.2368766 0.3189032 0.3269947 0.3269947 0.3350201 :EIG00036: 0.3940735 0.4073757 0.4073757 0.4361464 0.5386384 :EIG00041: 0.6562703 0.6798407 0.6798407 0.7232598 0.7358391 :EIG00046: 0.8017654 0.8206329 0.8206329 0.9998009 1.0036284 :EIG00051: 1.0964537 1.1741140 1.1741140 1.2265150 1.2308946 :EIG00056: 1.3162486 1.3192338 1.3192338 1.5213297 1.5213297 :EIG00061: 1.5232680 1.5232680 1.5713167 1.6143382 1.6514974 :EIG00066: 1.6514974 1.6727159 1.7212940 1.7273751 1.8539326 :EIG00071: 1.9641337 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182066 0.244225 2.00000000 :BAN00031: 31 0.222423 0.269100 2.00000000 :BAN00032: 32 0.235953 0.334457 2.00000000 :BAN00033: 33 0.265665 0.334457 2.00000000 :BAN00034: 34 0.273754 0.348461 2.00000000 :BAN00035: 35 0.288165 0.376629 2.00000000 :BAN00036: 36 0.299056 0.394078 1.93046309 :BAN00037: 37 0.339059 0.423056 1.89552276 :BAN00038: 38 0.339519 0.429801 1.86884049 :BAN00039: 39 0.369747 0.524421 0.19896577 :BAN00040: 40 0.370311 0.554724 0.10620790 :BAN00041: 41 0.440149 0.662238 0.00000000 :BAN00042: 42 0.440186 0.679869 0.00000000 :BAN00043: 43 0.601625 0.820715 0.00000000 :BAN00044: 44 0.605800 0.839699 0.00000000 :BAN00045: 45 0.631709 0.911851 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88803 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234220 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5084 6.2504 0.0254 2.1569 4.3516 0.0000 1.3160 1.2579 1.2125 2.4640 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1641 -0.2508 6.0965 -3.4378 0.0149 -0.5055 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2797 0.1796 0.4119 0.2136 6.2355 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.199671 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3881 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6192 -0.2170 0.0806 -0.2012 9.9194 -1.2921 0.0002 -2.0197 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3832 0.1355 1.0527 0.2178 0.0579 0.3053 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.174068 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878582 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1399 -4.7785 6.0406 -2.6365 0.0086 -0.2631 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2370 0.1914 0.3362 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118345 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301694848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3221273369 = 26.1824355991 sum_i Sigma_oo(i)*n(i)/2= 81.973156125 *n/2= 81.9992189072 :EORB -0.68751984013 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396905075 Ry :2S 001: 2S -59.323297512 Ry :2PP001: 2P* -51.025323500 Ry :2P 001: 2P -50.107915951 Ry :3S 001: 3S -5.988971558 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.472 0.000 0.000 -85.472 :1S 002: 1S -804.518846356 Ry :2S 002: 2S -99.917659144 Ry :2PP002: 2P* -88.775968728 Ry :2P 002: 2P -86.433436416 Ry :3S 002: 3S -11.515535370 Ry :3PP002: 3P* -7.843067177 Ry :3P 002: 3P -7.528818896 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.840 0.000 0.000 44.840 :1S 003: 1S -91.802644487 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058015 0.000000 14883.187452 14889.245468 :RTO002: 2 27.390300 0.000000 31233.451137 31260.841437 :RTO003: 3 71.057741 0.000000 1081.933810 1152.991552 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5254802 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2335898 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232225 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785822 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277607 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346102 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231657 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783437 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011012 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000809 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002329 :DIS : CHARGE DISTANCE ( 0.0011012 for atom 1 spin 1) 0.0004716 :BIG check (qbig,qrms,qtot) 0.367D-03 0.461D-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 5.42176 DISTAN 0.0001286 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0003269 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.564D+01 :INFO : Number of Memory Steps 8 Skipping 486 :INFO : Reduction 1.0059 Expected 0.1029 Next 0.0985 All 1.0042 :INFO : Bounds 0.588D-01 0.200D+00 0.101D+01 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 5.638 RED 1.006 PRED 0.103 NEXT 0.099 :INFO : DMIXM and Projections 0.588D-01 0.985D-01 :DIRP : |BROYD|= 0.598D-04 |PRATT|= 0.182D-03 ANGLE= 61.3 DEGREES :DIRB : |BROYD|= 0.417D-03 |PRATT|= 0.965D-03 ANGLE= 80.8 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5277763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231600 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783459 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435802 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.209 0.000 0.000 17.209 partial forces :FOR003: 3.ATOM 89.383 0.000 0.000 -89.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.209 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.209000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.383000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE508:508. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42263E+00 :EFG001: EFG = 0.28218 *10**21 V / m**2 V20 TOT/SRF= 0.24438 0.02246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14109 0.00000 0.00000 -0.14109 0.00000 0.00000 0.00000 -0.14109 0.00000 0.00000 -0.14109 0.00000 0.00000 0.00000 0.28218 0.00000 0.00000 0.28218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24287E+00 :EFG002: EFG = -2.17024 *10**21 V / m**2 V20 TOT/SRF= -1.87948 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08512 0.00000 0.00000 1.08512 0.00000 0.00000 0.00000 1.08512 0.00000 0.00000 1.08512 0.00000 0.00000 0.00000 -2.17024 0.00000 0.00000 -2.17024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43280E+00 :EFG003: EFG = -1.12223 *10**21 V / m**2 V20 TOT/SRF= -0.97188 -0.02400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56112 0.00000 0.00000 0.56112 0.00000 0.00000 0.00000 0.56112 0.00000 0.00000 0.56112 0.00000 0.00000 0.00000 -1.12223 0.00000 0.00000 -1.12223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 102.436 0.000 0.000 102.436 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 134.112 0.000 0.000 -134.112 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3130154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231358E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231358E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883449E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1883449E-02 :DEN : DENSITY INTEGRALS = -6085.452767 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52142 -0.45877 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02784 0.52142 -0.54926 v5,v5c,v5x -1.21353 -0.45877 -0.75476 :VZERY:v0,v0c,v0x -0.70621 0.00000 -0.70621 v5,v5c,v5x -0.70621 0.00000 -0.70621 :VZERX:v0,v0c,v0x 0.00107 0.69814 -0.69707 v5,v5c,v5x 0.00107 0.69814 -0.69707 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0992192 -5.0991844 -3.4995982 -3.4995982 -3.4934998 :EIG00006: -3.4934998 -3.4920311 -3.4906951 -2.6569821 -2.6569821 :EIG00011: -2.6567630 -2.6567630 -2.6544647 -2.6541714 -1.2934788 :EIG00016: -1.2932945 -1.2928023 -1.2925304 -1.2922793 -1.2922793 :EIG00021: -1.2919344 -1.2919344 -1.2913616 -1.2913052 -0.3411392 :EIG00026: -0.1913109 0.0510983 0.1607419 0.2198547 0.2198547 :EIG00031: 0.2368715 0.3189024 0.3269916 0.3269916 0.3350177 :EIG00036: 0.3940704 0.4073731 0.4073731 0.4361441 0.5386416 :EIG00041: 0.6562685 0.6798413 0.6798413 0.7232619 0.7358372 :EIG00046: 0.8017647 0.8206347 0.8206347 0.9998014 1.0036302 :EIG00051: 1.0964540 1.1741110 1.1741110 1.2265191 1.2308970 :EIG00056: 1.3162480 1.3192338 1.3192338 1.5213288 1.5213288 :EIG00061: 1.5232712 1.5232712 1.5713177 1.6143325 1.6514989 :EIG00066: 1.6514989 1.6727167 1.7212936 1.7273710 1.8539349 :EIG00071: 1.9641347 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.182060 0.244222 2.00000000 :BAN00031: 31 0.222420 0.269097 2.00000000 :BAN00032: 32 0.235949 0.334454 2.00000000 :BAN00033: 33 0.265661 0.334454 2.00000000 :BAN00034: 34 0.273750 0.348458 2.00000000 :BAN00035: 35 0.288162 0.376626 2.00000000 :BAN00036: 36 0.299057 0.394075 1.93046428 :BAN00037: 37 0.339055 0.423052 1.89552953 :BAN00038: 38 0.339515 0.429796 1.86885033 :BAN00039: 39 0.369745 0.524421 0.19895184 :BAN00040: 40 0.370308 0.554724 0.10620402 :BAN00041: 41 0.440149 0.662237 0.00000000 :BAN00042: 42 0.440186 0.679870 0.00000000 :BAN00043: 43 0.601626 0.820717 0.00000000 :BAN00044: 44 0.605803 0.839700 0.00000000 :BAN00045: 45 0.631711 0.911850 0.00000000 Energy to separate low and high energystates: -0.00624 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88803 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48213 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.234247 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4438 6.5085 6.2504 0.0254 2.1569 4.3516 0.0000 1.3160 1.2579 1.2125 2.4640 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1641 -0.2508 6.0965 -3.4378 0.0149 -0.5055 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2797 0.1796 0.4119 0.2136 6.2355 0.3250 0.0210 0.2630 :VZZ001: EFG INSIDE SPHERE 1 = 0.199844 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1333 9.9773 0.0093 0.3881 0.7452 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6192 -0.2170 0.0807 -0.2012 9.9194 -1.2921 0.0002 -2.0197 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3832 0.1355 1.0526 0.2178 0.0579 0.3053 0.0091 0.3232 :VZZ002: EFG INSIDE SPHERE 2 = -2.174132 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878569 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3769 6.3768 0.1073 0.0146 2.1461 4.2307 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1399 -4.7785 6.0406 -2.6365 0.0086 -0.2631 0.0015 -0.4363 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2370 0.1914 0.3362 0.2219 0.0987 0.2564 0.0131 0.2594 :VZZ003: EFG INSIDE SPHERE 3 = -1.118326 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.301813651 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3221273369 = 26.1824355991 sum_i Sigma_oo(i)*n(i)/2= 81.973156125 *n/2= 81.9992189072 :EORB -0.68751984013 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396868522 Ry :2S 001: 2S -59.323275234 Ry :2PP001: 2P* -51.025299238 Ry :2P 001: 2P -50.107891867 Ry :3S 001: 3S -5.988971291 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 85.330 0.000 0.000 -85.330 :1S 002: 1S -804.518841839 Ry :2S 002: 2S -99.917655903 Ry :2PP002: 2P* -88.775965217 Ry :2P 002: 2P -86.433432938 Ry :3S 002: 3S -11.515536134 Ry :3PP002: 3P* -7.843067973 Ry :3P 002: 3P -7.528819756 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.819 0.000 0.000 44.819 :1S 003: 1S -91.802656214 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058100 0.000000 14883.186939 14889.245038 :RTO002: 2 27.390325 0.000000 31233.451050 31260.841375 :RTO003: 3 71.057777 0.000000 1081.933836 1152.991613 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5254531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2336175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1232213 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8785693 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5277763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2346059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1231600 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783459 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000784 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002182 :DIS : CHARGE DISTANCE ( 0.0010993 for atom 1 spin 1) 0.0004653 :BIG check (qbig,qrms,qtot) 0.366D-03 0.459D-03 0.465D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42175 DISTAN 0.0001271 :CHARG: CLM CHARGE TOTAL 3.35145 DISTAN 0.0003264 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.558D+01 :INFO : Number of Memory Steps 8 Skipping 487 :INFO : Reduction 0.9934 Expected 0.0985 Next 0.1855 All 0.9982 :INFO : Bounds 0.589D-01 0.200D+00 0.539D+00 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 5.580 RED 0.993 PRED 0.099 NEXT 0.186 :INFO : DMIXM and Projections 0.589D-01 0.186D+00 :DIRP : |BROYD|= 0.306D-02 |PRATT|= 0.178D-03 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.135D-01 |PRATT|= 0.965D-03 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345486 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.435807 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 17.106 0.000 0.000 17.106 partial forces :FOR003: 3.ATOM 89.293 0.000 0.000 -89.293 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 17.106 partial forces :FCA003: 3.ATOM 0.000 0.000 -89.293 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 17.106000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -89.293000000 partial forces ------- MgFeGe.scf0 -------- --------- :ITE509:509. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42259E+00 :EFG001: EFG = 0.25697 *10**21 V / m**2 V20 TOT/SRF= 0.22254 0.02256 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.12848 0.00000 0.00000 -0.12848 0.00000 0.00000 0.00000 -0.12848 0.00000 0.00000 -0.12848 0.00000 0.00000 0.00000 0.25697 0.00000 0.00000 0.25697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ge VCOUL-ZERO = 0.24284E+00 :EFG002: EFG = -2.17752 *10**21 V / m**2 V20 TOT/SRF= -1.88579 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.08876 0.00000 0.00000 1.08876 0.00000 0.00000 0.00000 1.08876 0.00000 0.00000 1.08876 0.00000 0.00000 0.00000 -2.17752 0.00000 0.00000 -2.17752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12311 *10**21 V / m**2 V20 TOT/SRF= -0.97265 -0.02400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 0.56156 0.00000 0.00000 0.56156 0.00000 0.00000 0.00000 -1.12311 0.00000 0.00000 -1.12311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 99.466 0.000 0.000 99.466 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.400 0.000 0.000 -133.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124724E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3124724E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230959E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3230959E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882674E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882674E-02 :DEN : DENSITY INTEGRALS = -6085.452661 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52156 -0.45898 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02772 0.52156 -0.54929 v5,v5c,v5x -1.21376 -0.45898 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00110 0.69821 -0.69711 v5,v5c,v5x 0.00110 0.69821 -0.69711 ------- MgFeGe.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5000 E(BOTTOM)= -3.527 E(TOP)= -3.473 LOCAL ORBITAL :E2_0001: E( 2)= 0.3050 E(BOTTOM)= 0.085 E(TOP)= 0.525 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ge :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -1.3110 E(BOTTOM)= -1.394 E(TOP)= -1.228 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= 0.3000 APW+lo :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mg :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -5.1000 E(BOTTOM)= -5.106 E(TOP)= -5.094 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo :E1_0003: E( 1)= -2.6595 E(BOTTOM)= -2.678 E(TOP)= -2.641 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 615LOs: 68 RKM= 8.00 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -5.0991752 -5.0991405 -3.4997447 -3.4997447 -3.4936465 :EIG00006: -3.4936465 -3.4921022 -3.4907662 -2.6569404 -2.6569404 :EIG00011: -2.6567213 -2.6567213 -2.6544237 -2.6541304 -1.2935263 :EIG00016: -1.2933420 -1.2928479 -1.2925761 -1.2923238 -1.2923238 :EIG00021: -1.2919789 -1.2919789 -1.2914066 -1.2913502 -0.3411778 :EIG00026: -0.1913448 0.0510893 0.1606254 0.2197648 0.2197648 :EIG00031: 0.2367280 0.3188275 0.3269114 0.3269114 0.3349166 :EIG00036: 0.3939040 0.4073182 0.4073182 0.4359964 0.5386714 :EIG00041: 0.6562533 0.6798149 0.6798149 0.7232536 0.7357649 :EIG00046: 0.8017345 0.8206450 0.8206450 0.9997918 1.0036405 :EIG00051: 1.0964336 1.1740832 1.1740832 1.2265478 1.2309181 :EIG00056: 1.3162463 1.3192214 1.3192214 1.5213235 1.5213235 :EIG00061: 1.5232901 1.5232901 1.5713151 1.6142758 1.6515083 :EIG00066: 1.6515083 1.6726981 1.7212723 1.7273311 1.8539549 :EIG00071: 1.9641157 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- MgFeGe.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00030: 30 0.181984 0.244137 2.00000000 :BAN00031: 31 0.222356 0.268993 2.00000000 :BAN00032: 32 0.235887 0.334361 2.00000000 :BAN00033: 33 0.265586 0.334361 2.00000000 :BAN00034: 34 0.273654 0.348352 2.00000000 :BAN00035: 35 0.288051 0.376560 2.00000000 :BAN00036: 36 0.299038 0.393908 1.93044822 :BAN00037: 37 0.338924 0.422994 1.89574264 :BAN00038: 38 0.339375 0.429735 1.86918817 :BAN00039: 39 0.369641 0.524381 0.19857788 :BAN00040: 40 0.370205 0.554712 0.10604310 :BAN00041: 41 0.440070 0.662222 0.00000000 :BAN00042: 42 0.440108 0.679843 0.00000000 :BAN00043: 43 0.601610 0.820723 0.00000000 :BAN00044: 44 0.605798 0.839690 0.00000000 :BAN00045: 45 0.631690 0.911818 0.00000000 Energy to separate low and high energystates: -0.00626 :NLDA : NUMBER OF ELECTRONS = 76.000 :FLDA : F E R M I - ENERGY = 0.88792 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 76.000 :FER : F E R M I - ENERGY = 0.48203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.235194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4439 6.5085 6.2513 0.0254 2.1569 4.3516 0.0000 1.3161 1.2585 1.2127 2.4641 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1642 -0.2508 6.0966 -3.4379 0.0149 -0.5055 0.0044 -0.6612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2797 0.1796 0.4119 0.2135 6.2364 0.3249 0.0210 0.2629 :VZZ001: EFG INSIDE SPHERE 1 = 0.223840 UP TO R = 2.46000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.124264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.0024 1.1331 9.9773 0.0093 0.3880 0.7451 0.0000 1.9974 1.9981 1.9942 3.9876 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.6191 -0.2170 0.0807 -0.2012 9.9194 -1.2921 0.0002 -2.0195 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.3833 0.1354 1.0525 0.2177 0.0579 0.3052 0.0091 0.3231 :VZZ002: EFG INSIDE SPHERE 2 = -2.174850 UP TO R = 2.18000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 8.878307 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.3768 6.3767 0.1073 0.0146 2.1461 4.2306 0.0000 0.0264 0.0308 0.0129 0.0372 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.1399 -4.7785 6.0406 -2.6365 0.0086 -0.2631 0.0015 -0.4364 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.2369 0.1913 0.3361 0.2218 0.0987 0.2563 0.0131 0.2593 :VZZ003: EFG INSIDE SPHERE 3 = -1.117954 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 75.999999 :SUM : SUM OF EIGENVALUES = -114.305683596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3221273369 = 26.1824355991 sum_i Sigma_oo(i)*n(i)/2= 81.973156125 *n/2= 81.9992189072 :EORB -0.68751984013 ------- MgFeGe.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.396392254 Ry :2S 001: 2S -59.323080057 Ry :2PP001: 2P* -51.025066663 Ry :2P 001: 2P -50.107662626 Ry :3S 001: 3S -5.989091762 Ry 2.ATOM Ge 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 83.637 0.000 0.000 -83.637 :1S 002: 1S -804.518875977 Ry :2S 002: 2S -99.917688756 Ry :2PP002: 2P* -88.775997875 Ry :2P 002: 2P -86.433465616 Ry :3S 002: 3S -11.515582160 Ry :3PP002: 3P* -7.843114095 Ry :3P 002: 3P -7.528866131 Ry 3.ATOM Mg 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 44.702 0.000 0.000 44.702 :1S 003: 1S -91.802661290 Ry ------- MgFeGe.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.058818 0.000000 14883.179314 14889.238132 :RTO002: 2 27.390379 0.000000 31233.449167 31260.839546 :RTO003: 3 71.055820 0.000000 1081.934110 1152.989931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5244055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230614 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99627 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5280554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345486 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008235 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000263 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000888 :DIS : CHARGE DISTANCE ( 0.0008235 for atom 1 spin 1) 0.0003129 :BIG check (qbig,qrms,qtot) 0.274D-03 0.338D-03 0.313D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 5.42149 DISTAN 0.0000328 :CHARG: CLM CHARGE TOTAL 3.35144 DISTAN 0.0001772 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.570D+01 :INFO : Number of Memory Steps 8 Skipping 488 :INFO : Reduction 0.4249 Expected 0.1855 Next 0.2297 All 0.5353 :INFO : Bounds 0.110D+00 0.200D+00 0.435D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 5.697 RED 0.425 PRED 0.186 NEXT 0.230 :INFO : DMIXM and Projections 0.110D+00 0.230D+00 :DIRP : |BROYD|= 0.278D-03 |PRATT|= 0.876D-04 ANGLE= 61.4 DEGREES :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.965D-03 ANGLE= 125.2 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5280896 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2345461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.1230236 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.8783855 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14289.436023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 15.829 0.000 0.000 15.829 partial forces :FOR003: 3.ATOM 88.698 0.000 0.000 -88.698 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 15.829 partial forces :FCA003: 3.ATOM 0.000 0.000 -88.698 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 15.829000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -88.698000000 partial forces