------- K122.scf0 -------- --------- :ITE844:844. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30420E+00 :EFG001: EFG = 0.81305 *10**21 V / m**2 V20 TOT/SRF= 0.70412 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40652 0.00000 0.00000 -0.40652 0.00000 0.00000 0.00000 -0.40652 0.00000 0.00000 -0.40652 0.00000 0.00000 0.00000 0.81305 0.00000 0.00000 0.81305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11523E+00 :EFG002: EFG = -1.95079 *10**21 V / m**2 V20 TOT/SRF= -1.68943 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97539 0.00000 0.00000 0.97539 0.00000 0.00000 0.00000 0.97539 0.00000 0.00000 0.97539 0.00000 0.00000 0.00000 -1.95079 0.00000 0.00000 -1.95079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36232E+00 :EFG003: EFG = -1.12297 *10**21 V / m**2 V20 TOT/SRF= -0.97252 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56149 0.00000 0.00000 0.56149 0.00000 0.00000 0.00000 0.56149 0.00000 0.00000 0.56149 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 962.873895411 0.000000000 0.000000000 -962.873895411 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197133E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197133E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482271E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482271E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949444E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949444E-02 :DEN : DENSITY INTEGRAL = -6463.81296634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11857 -0.11857 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84050 -0.84050 :VZERO:v0,v0c,v0x -0.72028 -0.11857 -0.60170 v5,v5c,v5x -0.72028 -0.11857 -0.60170 :VZERY:v0,v0c,v0x -1.54032 -0.84050 -0.69982 v5,v5c,v5x -1.54032 -0.84050 -0.69982 :VZERX:v0,v0c,v0x -0.67702 0.00000 -0.67702 v5,v5c,v5x -0.67702 0.00000 -0.67702 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6398 E(BOTTOM)= -3.676 E(TOP)= -3.603 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1771 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 119 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1880 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8670 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6388365 -3.6388365 -3.6320543 -3.6320543 -3.6266379 :EIG00006: -3.6251459 -2.1736959 -2.1735455 -2.1731403 -2.1731403 :EIG00011: -2.1730719 -2.1730719 -2.1725317 -2.1725036 -2.1720159 :EIG00016: -2.1719543 -1.8280385 -0.6220066 -0.6102595 -0.6102595 :EIG00021: -0.4977161 -0.3871208 0.0141274 0.0582057 0.0915725 :EIG00026: 0.0915725 0.1043578 0.1883097 0.1883097 0.2289097 :EIG00031: 0.2513957 0.2608656 0.3058432 0.3362726 0.3362726 :EIG00036: 0.5064909 0.5574231 0.5574231 0.6214581 0.6779021 :EIG00041: 0.7199473 0.7771385 0.7859928 0.8964852 0.8964852 :EIG00046: 0.9783036 1.0162805 1.1123969 1.1123969 1.1409747 :EIG00051: 1.1766279 1.1766279 1.2380014 1.2586166 1.3679180 :EIG00056: 1.3679180 1.3715953 1.3806966 1.4345492 1.6628238 :EIG00061: 1.6970922 1.7313134 1.7445853 1.7445853 1.8019293 :EIG00066: 1.8019293 1.8130875 1.8489143 1.9445975 1.9445975 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4705 6.0492 0.0291 2.1338 4.3366 0.0000 1.2708 1.1732 1.2092 2.3960 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0720 -3.5876 0.0925 -0.4313 0.0066 -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: 0.3243 0.0824 0.3984 0.1106 5.9567 0.2114 0.0225 0.1496 :VZZ001: EFG INSIDE SPHERE 1 = 0.852962 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769826 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1885 1.559810.0102 0.0092 0.5278 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0746 -0.4098 0.0196 -0.4802 9.9575 -2.1728 0.0003 -2.1342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1034 1.5402 0.1158 0.0526 0.1870 0.0089 0.2109 :VZZ002: EFG INSIDE SPHERE 2 = -1.964592 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4026 0.0002 -0.4304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1177 0.0728 0.1139 0.0565 0.1856 0.0034 0.1703 :VZZ003: EFG INSIDE SPHERE 3 = -1.084906 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06236408 1 5 9.18497564 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29398701 0.02228300 0.00153997 0.00164088 0.01230000 0.02228300 1.22055623 0.00062547 0.00131725 0.00091222 0.00153997 0.00062547 1.19857754 -0.00150492 0.03195231 0.00164088 0.00131725 -0.00150492 1.18335456 0.03228829 0.01230000 0.00091222 0.03195231 0.03228829 1.16588875 :NCOR 6.06196167 2 5 9.18437428 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29384146 -0.02244019 0.00164701 -0.00156301 0.01229782 -0.02244019 1.22055475 -0.00128345 0.00061082 -0.00092663 0.00164701 -0.00128345 1.18353584 0.00152702 0.03225565 -0.00156301 0.00061082 0.00152702 1.19815642 -0.03192328 0.01229782 -0.00092663 0.03225565 -0.03192328 1.16587320 # Ratio to renormalize= 1.000000032960 rho-rho_expected=-0.000002208320 :SUM : SUM OF EIGENVALUES = -91.999463503 :XSUM : SUM OF EIGENVALUES = -92.003913524 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.532442518 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.969412818 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.566943224 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.833682931 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.262061584 # Tr(Sigma*G)/2= 69.7295924535 # Tr(Sigma*G)/2-Phidc= -70.5324691301 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4462104391 # Tr(log(-Gimp))= -26.9690497174 # Eimpurity= -94.1174930635 69.7295924535 :XEORB -4.73670951618 :EORB -10.3680826367 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.534813987 Ry :2S 001: 2S -59.468405777 Ry :2PP001: 2P* -51.169665683 Ry :2P 001: 2P -50.252323522 Ry :3S 001: 3S -6.128072096 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.562939515 0.000000000 0.000000000 738.562939515 :1S 002: 1S -860.276633941 Ry :2S 002: 2S -108.409667648 Ry :2PP002: 2P* -96.766164106 Ry :2P 002: 2P -94.078888694 Ry :3S 002: 3S -13.166786713 Ry :3PP002: 3P* -9.255776204 Ry :3P 002: 3P -8.886736958 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071221346 Ry :2S 003: 2S -25.192861707 Ry :2PP003: 2P* -19.948106983 Ry :2P 003: 2P -19.735536173 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909773 :CINT Core integral, Spin Up atom 2 17.99914255 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.515407 0.000000 14883.356669 14889.872076 :RTO002: 2 39.817242 0.000000 34991.543674 35031.360916 :RTO003: 3 46.725848 0.000000 5093.991482 5140.717331 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9800935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689690 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7760092 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9814680 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684875 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003041 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000329 :DIS : CHARGE DISTANCE ( 0.0020924 for atom 1 spin 1) 0.0009652 :BIG check (qbig,qrms,qtot) 0.697D-03 0.946D-03 0.965D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.554772626400262E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19199 DISTAN 0.557D-03 % :CHARG: CLM CHARGE TOTAL 4.44279 DISTAN 0.755D-02 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7760524 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9814336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684995 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240814 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72704002 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.311 0.000 0.000 -224.311 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.311 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.310955896 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE845:845. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30418E+00 :EFG001: EFG = 0.81216 *10**21 V / m**2 V20 TOT/SRF= 0.70335 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40608 0.00000 0.00000 -0.40608 0.00000 0.00000 0.00000 -0.40608 0.00000 0.00000 -0.40608 0.00000 0.00000 0.00000 0.81216 0.00000 0.00000 0.81216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11523E+00 :EFG002: EFG = -1.95067 *10**21 V / m**2 V20 TOT/SRF= -1.68933 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97533 0.00000 0.00000 0.97533 0.00000 0.00000 0.00000 0.97533 0.00000 0.00000 0.97533 0.00000 0.00000 0.00000 -1.95067 0.00000 0.00000 -1.95067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36233E+00 :EFG003: EFG = -1.12300 *10**21 V / m**2 V20 TOT/SRF= -0.97255 -0.03390 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.094919338 0.000000000 0.000000000 -963.094919338 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197178E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197178E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482214E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482214E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949444E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949444E-02 :DEN : DENSITY INTEGRAL = -6463.81037049 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11856 -0.11856 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84050 -0.84050 :VZERO:v0,v0c,v0x -0.72027 -0.11856 -0.60170 v5,v5c,v5x -0.72027 -0.11856 -0.60170 :VZERY:v0,v0c,v0x -1.54032 -0.84050 -0.69982 v5,v5c,v5x -1.54032 -0.84050 -0.69982 :VZERX:v0,v0c,v0x -0.67702 0.00000 -0.67702 v5,v5c,v5x -0.67702 0.00000 -0.67702 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6398 E(BOTTOM)= -3.676 E(TOP)= -3.603 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1770 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1880 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8670 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 138 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6388957 -3.6388957 -3.6321136 -3.6321136 -3.6266927 :EIG00006: -3.6252008 -2.1736879 -2.1735375 -2.1731324 -2.1731324 :EIG00011: -2.1730640 -2.1730640 -2.1725237 -2.1724956 -2.1720079 :EIG00016: -2.1719463 -1.8280279 -0.6219969 -0.6102488 -0.6102488 :EIG00021: -0.4977199 -0.3871221 0.0141142 0.0581768 0.0915397 :EIG00026: 0.0915397 0.1043114 0.1882767 0.1882767 0.2288654 :EIG00031: 0.2513681 0.2608119 0.3057877 0.3362516 0.3362516 :EIG00036: 0.5064836 0.5574104 0.5574104 0.6214587 0.6779082 :EIG00041: 0.7199311 0.7771235 0.7859952 0.8964846 0.8964846 :EIG00046: 0.9783025 1.0162909 1.1123988 1.1123988 1.1409765 :EIG00051: 1.1766271 1.1766271 1.2379994 1.2586192 1.3679136 :EIG00056: 1.3679136 1.3715924 1.3806965 1.4345397 1.6628223 :EIG00061: 1.6970850 1.7313188 1.7445836 1.7445836 1.8019287 :EIG00066: 1.8019287 1.8130888 1.8489156 1.9445993 1.9445993 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41757 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981331 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4705 6.0495 0.0291 2.1338 4.3366 0.0000 1.2709 1.1733 1.2092 2.3961 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0720 -3.5876 0.0925 -0.4313 0.0066 -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: 0.3243 0.0824 0.3984 0.1106 5.9570 0.2114 0.0225 0.1496 :VZZ001: EFG INSIDE SPHERE 1 = 0.853586 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769697 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1885 1.559710.0101 0.0092 0.5278 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0746 -0.4098 0.0196 -0.4802 9.9575 -2.1728 0.0003 -2.1342 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1034 1.5401 0.1157 0.0526 0.1870 0.0089 0.2109 :VZZ002: EFG INSIDE SPHERE 2 = -1.963409 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4026 0.0002 -0.4304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1176 0.0727 0.1139 0.0565 0.1855 0.0034 0.1703 :VZZ003: EFG INSIDE SPHERE 3 = -1.084846 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06268093 1 5 9.18545948 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29402359 0.02228374 0.00154172 0.00164840 0.01229691 0.02228374 1.22060027 0.00062550 0.00131751 0.00091220 0.00154172 0.00062550 1.19865838 -0.00150564 0.03195723 0.00164840 0.00131751 -0.00150564 1.18343472 0.03228234 0.01229691 0.00091220 0.03195723 0.03228234 1.16596396 :NCOR 6.06227860 2 5 9.18485826 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29387806 -0.02244091 0.00165452 -0.00156475 0.01229472 -0.02244091 1.22059879 -0.00128371 0.00061085 -0.00092661 0.00165452 -0.00128371 1.18361604 0.00152773 0.03224968 -0.00156475 0.00061085 0.00152773 1.19823728 -0.03192818 0.01229472 -0.00092661 0.03224968 -0.03192818 1.16594842 # Ratio to renormalize= 1.000000032911 rho-rho_expected=-0.000002205032 :SUM : SUM OF EIGENVALUES = -92.000660192 :XSUM : SUM OF EIGENVALUES = -92.005110598 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.533428816 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.970424114 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.568115300 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.834826003 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.262061584 # Tr(Sigma*G)/2= 69.7295924535 # Tr(Sigma*G)/2-Phidc= -70.5324691301 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4462104391 # Tr(log(-Gimp))= -26.9690497174 # Eimpurity= -94.1174930635 69.7295924535 :XEORB -4.73670951618 :EORB -10.3680826367 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.534902164 Ry :2S 001: 2S -59.468491116 Ry :2PP001: 2P* -51.169751783 Ry :2P 001: 2P -50.252409546 Ry :3S 001: 3S -6.128132037 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.687185957 0.000000000 0.000000000 738.687185957 :1S 002: 1S -860.276623361 Ry :2S 002: 2S -108.409657854 Ry :2PP002: 2P* -96.766154183 Ry :2P 002: 2P -94.078878789 Ry :3S 002: 3S -13.166778436 Ry :3PP002: 3P* -9.255767961 Ry :3P 002: 3P -8.886728751 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071210100 Ry :2S 003: 2S -25.192850613 Ry :2PP003: 2P* -19.948095870 Ry :2P 003: 2P -19.735525062 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909775 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.515502 0.000000 14883.357231 14889.872733 :RTO002: 2 39.817053 0.000000 34991.543618 35031.360671 :RTO003: 3 46.725771 0.000000 5093.991480 5140.717251 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7737760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804283 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688400 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7760524 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9814336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684995 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240814 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015704 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002131 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000194 :DIS : CHARGE DISTANCE ( 0.0015704 for atom 1 spin 1) 0.0007173 :BIG check (qbig,qrms,qtot) 0.523D-03 0.709D-03 0.717D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.017927512491232E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19200 DISTAN 0.451D-03 % :CHARG: CLM CHARGE TOTAL 4.44279 DISTAN 0.578D-02 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.674D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.326D-01 0.200D+00 0.310D+00 0.326D-01 :DIRM : MEMORY 1/8 RESCALE 6.743 RED 0.767 PRED 1.000 NEXT 0.323 :INFO : DMIXM and Projections 0.326D-01 0.323D+00 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.582D-04 ANGLE= 3.2 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.387D-03 ANGLE= 1.3 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7761811 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813342 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685328 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72716377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.408 0.000 0.000 -224.408 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.408 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.407733381 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE846:846. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30416E+00 :EFG001: EFG = 0.80855 *10**21 V / m**2 V20 TOT/SRF= 0.70022 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40427 0.00000 0.00000 -0.40427 0.00000 0.00000 0.00000 -0.40427 0.00000 0.00000 -0.40427 0.00000 0.00000 0.00000 0.80855 0.00000 0.00000 0.80855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11524E+00 :EFG002: EFG = -1.95003 *10**21 V / m**2 V20 TOT/SRF= -1.68878 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97502 0.00000 0.00000 0.97502 0.00000 0.00000 0.00000 0.97502 0.00000 0.00000 0.97502 0.00000 0.00000 0.00000 -1.95003 0.00000 0.00000 -1.95003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36235E+00 :EFG003: EFG = -1.12313 *10**21 V / m**2 V20 TOT/SRF= -0.97266 -0.03389 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.600267023 0.000000000 0.000000000 -963.600267023 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197349E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197349E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482065E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482065E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949429E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949429E-02 :DEN : DENSITY INTEGRAL = -6463.80284064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11853 -0.11853 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84051 -0.84051 :VZERO:v0,v0c,v0x -0.72024 -0.11853 -0.60170 v5,v5c,v5x -0.72024 -0.11853 -0.60170 :VZERY:v0,v0c,v0x -1.54033 -0.84051 -0.69982 v5,v5c,v5x -1.54033 -0.84051 -0.69982 :VZERX:v0,v0c,v0x -0.67702 0.00000 -0.67702 v5,v5c,v5x -0.67702 0.00000 -0.67702 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6400 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1769 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 121 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1880 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6390669 -3.6390669 -3.6322855 -3.6322855 -3.6268472 :EIG00006: -3.6253555 -2.1736648 -2.1735144 -2.1731094 -2.1731094 :EIG00011: -2.1730410 -2.1730410 -2.1725005 -2.1724724 -2.1719849 :EIG00016: -2.1719233 -1.8280016 -0.6219724 -0.6102224 -0.6102224 :EIG00021: -0.4977284 -0.3871242 0.0140772 0.0580943 0.0914479 :EIG00026: 0.0914479 0.1041785 0.1881842 0.1881842 0.2287406 :EIG00031: 0.2512896 0.2606568 0.3056273 0.3361936 0.3361936 :EIG00036: 0.5064621 0.5573743 0.5573743 0.6214606 0.6779235 :EIG00041: 0.7198860 0.7770827 0.7860002 0.8964824 0.8964824 :EIG00046: 0.9782993 1.0163165 1.1124031 1.1124031 1.1409808 :EIG00051: 1.1766245 1.1766245 1.2379935 1.2586254 1.3679011 :EIG00056: 1.3679011 1.3715837 1.3806978 1.4345136 1.6628191 :EIG00061: 1.6970662 1.7313317 1.7445797 1.7445797 1.8019266 :EIG00066: 1.8019266 1.8130918 1.8489184 1.9446038 1.9446038 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41746 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982286 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4704 6.0505 0.0291 2.1338 4.3366 0.0000 1.2710 1.1735 1.2094 2.3966 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5877 0.0926 -0.4313 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3983 0.1106 5.9579 0.2113 0.0225 0.1496 :VZZ001: EFG INSIDE SPHERE 1 = 0.856683 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1885 1.559310.0101 0.0092 0.5276 1.0317 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4098 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1320 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1033 1.5395 0.1157 0.0526 0.1869 0.0089 0.2108 :VZZ002: EFG INSIDE SPHERE 2 = -1.960110 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724060 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1176 0.0727 0.1138 0.0565 0.1855 0.0034 0.1703 :VZZ003: EFG INSIDE SPHERE 3 = -1.084725 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06359078 1 5 9.18684945 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29411931 0.02228624 0.00154682 0.00167017 0.01228818 0.02228624 1.22073664 0.00062558 0.00131822 0.00091215 0.00154682 0.00062558 1.19888319 -0.00150796 0.03197076 0.00167017 0.00131822 -0.00150796 1.18365880 0.03226493 0.01228818 0.00091215 0.03197076 0.03226493 1.16619284 :NCOR 6.06318868 2 5 9.18624856 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29397383 -0.02244338 0.00167630 -0.00156984 0.01228599 -0.02244338 1.22073516 -0.00128445 0.00061092 -0.00092656 0.00167630 -0.00128445 1.18384025 0.00153004 0.03223221 -0.00156984 0.00061092 0.00153004 1.19846212 -0.03194168 0.01228599 -0.00092656 0.03223221 -0.03194168 1.16617733 # Ratio to renormalize= 1.000000032938 rho-rho_expected=-0.000002206875 :SUM : SUM OF EIGENVALUES = -92.004086023 :XSUM : SUM OF EIGENVALUES = -92.008537466 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.536257362 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.973314120 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.571480709 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.838101829 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.262061584 # Tr(Sigma*G)/2= 69.7295924535 # Tr(Sigma*G)/2-Phidc= -70.5324691301 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4462104391 # Tr(log(-Gimp))= -26.9690497174 # Eimpurity= -94.1174930635 69.7295924535 :XEORB -4.73670951618 :EORB -10.3680826367 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535155886 Ry :2S 001: 2S -59.468737916 Ry :2PP001: 2P* -51.170000653 Ry :2P 001: 2P -50.252658211 Ry :3S 001: 3S -6.128304235 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.976687398 0.000000000 0.000000000 738.976687398 :1S 002: 1S -860.276593689 Ry :2S 002: 2S -108.409630149 Ry :2PP002: 2P* -96.766126155 Ry :2P 002: 2P -94.078850803 Ry :3S 002: 3S -13.166754589 Ry :3PP002: 3P* -9.255744201 Ry :3P 002: 3P -8.886705084 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071182644 Ry :2S 003: 2S -25.192823406 Ry :2PP003: 2P* -19.948068633 Ry :2P 003: 2P -19.735497826 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909783 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.515746 0.000000 14883.358879 14889.874626 :RTO002: 2 39.816487 0.000000 34991.543476 35031.359963 :RTO003: 3 46.725562 0.000000 5093.991477 5140.717039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7726612 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684708 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240600 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7761811 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813342 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685328 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001810 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000556 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000179 :DIS : CHARGE DISTANCE ( 0.0001810 for atom 1 spin 1) 0.0000982 :BIG check (qbig,qrms,qtot) 0.603D-04 0.849D-04 0.982D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.265181439505077E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19202 DISTAN 0.354D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.166D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.533D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.652D-01 0.200D+00 0.103D+00 0.652D-01 :DIRM : MEMORY 2/8 RESCALE 5.332 RED 0.301 PRED 0.323 NEXT 0.975 :INFO : DMIXM and Projections 0.652D-01 0.975D+00 :DIRP : |BROYD|= 0.887D-04 |PRATT|= 0.722D-04 ANGLE= 1.7 DEGREES :DIRB : |BROYD|= 0.290D-03 |PRATT|= 0.232D-03 ANGLE= 4.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7761876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813361 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685286 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240830 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72751741 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.624 0.000 0.000 -224.624 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.624 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.623579625 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE847:847. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30417E+00 :EFG001: EFG = 0.80637 *10**21 V / m**2 V20 TOT/SRF= 0.69834 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40319 0.00000 0.00000 -0.40319 0.00000 0.00000 0.00000 -0.40319 0.00000 0.00000 -0.40319 0.00000 0.00000 0.00000 0.80637 0.00000 0.00000 0.80637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11524E+00 :EFG002: EFG = -1.94936 *10**21 V / m**2 V20 TOT/SRF= -1.68819 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97468 0.00000 0.00000 0.97468 0.00000 0.00000 0.00000 0.97468 0.00000 0.00000 0.97468 0.00000 0.00000 0.00000 -1.94936 0.00000 0.00000 -1.94936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36234E+00 :EFG003: EFG = -1.12322 *10**21 V / m**2 V20 TOT/SRF= -0.97274 -0.03390 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.309715406 0.000000000 0.000000000 -963.309715406 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197449E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197449E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482106E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482106E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949397E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949397E-02 :DEN : DENSITY INTEGRAL = -6463.80295434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11855 -0.11855 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84051 -0.84051 :VZERO:v0,v0c,v0x -0.72025 -0.11855 -0.60170 v5,v5c,v5x -0.72025 -0.11855 -0.60170 :VZERY:v0,v0c,v0x -1.54033 -0.84051 -0.69982 v5,v5c,v5x -1.54033 -0.84051 -0.69982 :VZERX:v0,v0c,v0x -0.67702 0.00000 -0.67702 v5,v5c,v5x -0.67702 0.00000 -0.67702 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6400 E(BOTTOM)= -3.677 E(TOP)= -3.603 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1769 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1880 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6390635 -3.6390635 -3.6322821 -3.6322821 -3.6268347 :EIG00006: -3.6253430 -2.1736653 -2.1735149 -2.1731101 -2.1731101 :EIG00011: -2.1730417 -2.1730417 -2.1725010 -2.1724729 -2.1719857 :EIG00016: -2.1719241 -1.8280117 -0.6219808 -0.6102328 -0.6102328 :EIG00021: -0.4977229 -0.3871210 0.0140807 0.0580984 0.0914561 :EIG00026: 0.0914561 0.1041837 0.1881921 0.1881921 0.2287503 :EIG00031: 0.2512936 0.2606602 0.3056305 0.3362002 0.3362002 :EIG00036: 0.5064622 0.5573764 0.5573764 0.6214612 0.6779182 :EIG00041: 0.7198902 0.7770891 0.7859965 0.8964811 0.8964811 :EIG00046: 0.9782993 1.0163064 1.1124005 1.1124005 1.1409788 :EIG00051: 1.1766243 1.1766243 1.2379933 1.2586227 1.3679025 :EIG00056: 1.3679025 1.3715832 1.3807011 1.4345173 1.6628221 :EIG00061: 1.6970711 1.7313255 1.7445816 1.7445816 1.8019264 :EIG00066: 1.8019264 1.8130903 1.8489163 1.9446021 1.9446021 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41746 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982239 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4704 6.0505 0.0291 2.1338 4.3366 0.0000 1.2710 1.1735 1.2094 2.3966 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5877 0.0926 -0.4313 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3983 0.1106 5.9579 0.2113 0.0225 0.1496 :VZZ001: EFG INSIDE SPHERE 1 = 0.859490 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769344 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1885 1.559410.0101 0.0092 0.5276 1.0317 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0746 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1320 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1033 1.5395 0.1157 0.0526 0.1869 0.0089 0.2108 :VZZ002: EFG INSIDE SPHERE 2 = -1.960436 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724068 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1176 0.0727 0.1138 0.0565 0.1855 0.0034 0.1703 :VZZ003: EFG INSIDE SPHERE 3 = -1.084848 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06355722 1 5 9.18679942 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29409491 0.02228700 0.00154686 0.00166984 0.01228892 0.02228700 1.22075348 0.00062554 0.00131811 0.00091214 0.00154686 0.00062554 1.19885931 -0.00150847 0.03196912 0.00166984 0.00131811 -0.00150847 1.18363633 0.03226493 0.01228892 0.00091214 0.03196912 0.03226493 1.16621318 :NCOR 6.06315506 2 5 9.18619846 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29394940 -0.02244416 0.00167598 -0.00156988 0.01228672 -0.02244416 1.22075200 -0.00128433 0.00061089 -0.00092655 0.00167598 -0.00128433 1.18381777 0.00153055 0.03223221 -0.00156988 0.00061089 0.00153055 1.19843822 -0.03194004 0.01228672 -0.00092655 0.03223221 -0.03194004 1.16619767 # Ratio to renormalize= 1.000000032672 rho-rho_expected=-0.000002189043 :SUM : SUM OF EIGENVALUES = -92.003941348 :XSUM : SUM OF EIGENVALUES = -92.008392621 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.536149816 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.973181953 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.571360484 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.837971222 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.262061584 # Tr(Sigma*G)/2= 69.7295924535 # Tr(Sigma*G)/2-Phidc= -70.5324691301 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4462104391 # Tr(log(-Gimp))= -26.9690497174 # Eimpurity= -94.1174930635 69.7295924535 :XEORB -4.73670951618 :EORB -10.3680826367 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535146985 Ry :2S 001: 2S -59.468732257 Ry :2PP001: 2P* -51.169994622 Ry :2P 001: 2P -50.252652212 Ry :3S 001: 3S -6.128298151 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.825808470 0.000000000 0.000000000 738.825808470 :1S 002: 1S -860.276596490 Ry :2S 002: 2S -108.409632231 Ry :2PP002: 2P* -96.766128349 Ry :2P 002: 2P -94.078852982 Ry :3S 002: 3S -13.166755433 Ry :3PP002: 3P* -9.255745021 Ry :3P 002: 3P -8.886705877 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071193882 Ry :2S 003: 2S -25.192834261 Ry :2PP003: 2P* -19.948079531 Ry :2P 003: 2P -19.735508721 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909783 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.515678 0.000000 14883.358883 14889.874560 :RTO002: 2 39.816459 0.000000 34991.543523 35031.359982 :RTO003: 3 46.725598 0.000000 5093.991482 5140.717080 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7727148 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813373 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684870 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7761876 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813361 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685286 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240830 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001753 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000403 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000109 :DIS : CHARGE DISTANCE ( 0.0001753 for atom 1 spin 1) 0.0000884 :BIG check (qbig,qrms,qtot) 0.584D-04 0.805D-04 0.884D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.799210516915314E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19201 DISTAN 0.309D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.150D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.492D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.727D-01 0.200D+00 0.210D+00 0.727D-01 :DIRM : MEMORY 3/8 RESCALE 4.917 RED 0.897 PRED 0.975 NEXT 0.476 :INFO : DMIXM and Projections 0.727D-01 0.476D+00 :DIRP : |BROYD|= 0.521D-03 |PRATT|= 0.650D-04 ANGLE= 1.8 DEGREES :DIRB : |BROYD|= 0.190D-02 |PRATT|= 0.230D-03 ANGLE= 4.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7762612 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813221 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685099 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72750005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.484 0.000 0.000 -224.484 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.484 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.483906936 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE848:848. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30424E+00 :EFG001: EFG = 0.79329 *10**21 V / m**2 V20 TOT/SRF= 0.68701 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39665 0.00000 0.00000 -0.39665 0.00000 0.00000 0.00000 -0.39665 0.00000 0.00000 -0.39665 0.00000 0.00000 0.00000 0.79329 0.00000 0.00000 0.79329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11526E+00 :EFG002: EFG = -1.94505 *10**21 V / m**2 V20 TOT/SRF= -1.68446 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97252 0.00000 0.00000 0.97252 0.00000 0.00000 0.00000 0.97252 0.00000 0.00000 0.97252 0.00000 0.00000 0.00000 -1.94505 0.00000 0.00000 -1.94505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36230E+00 :EFG003: EFG = -1.12391 *10**21 V / m**2 V20 TOT/SRF= -0.97333 -0.03395 V22 TOT/SRF= 0.00000 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 -1.12391 0.00000 0.00000 -1.12391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 961.927557982 0.000000000 0.000000000 -961.927557982 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198161E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198161E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482375E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482375E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949204E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949204E-02 :DEN : DENSITY INTEGRAL = -6463.80206506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11861 -0.11861 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84052 -0.84052 :VZERO:v0,v0c,v0x -0.72031 -0.11861 -0.60169 v5,v5c,v5x -0.72031 -0.11861 -0.60169 :VZERY:v0,v0c,v0x -1.54034 -0.84052 -0.69982 v5,v5c,v5x -1.54034 -0.84052 -0.69982 :VZERX:v0,v0c,v0x -0.67702 0.00000 -0.67702 v5,v5c,v5x -0.67702 0.00000 -0.67702 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6400 E(BOTTOM)= -3.677 E(TOP)= -3.603 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1769 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1880 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 163 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8670 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6390823 -3.6390823 -3.6323012 -3.6323012 -3.6267965 :EIG00006: -3.6253048 -2.1736650 -2.1735146 -2.1731108 -2.1731108 :EIG00011: -2.1730424 -2.1730424 -2.1725007 -2.1724726 -2.1719868 :EIG00016: -2.1719252 -1.8280593 -0.6220199 -0.6102827 -0.6102827 :EIG00021: -0.4976955 -0.3871046 0.0140923 0.0581022 0.0914816 :EIG00026: 0.0914816 0.1041824 0.1882161 0.1882161 0.2287779 :EIG00031: 0.2512994 0.2606445 0.3056125 0.3362242 0.3362242 :EIG00036: 0.5064579 0.5573807 0.5573807 0.6214650 0.6778932 :EIG00041: 0.7199030 0.7771155 0.7859781 0.8964741 0.8964741 :EIG00046: 0.9782991 1.0162581 1.1123876 1.1123876 1.1409690 :EIG00051: 1.1766222 1.1766222 1.2379912 1.2586101 1.3679078 :EIG00056: 1.3679078 1.3715787 1.3807190 1.4345320 1.6628373 :EIG00061: 1.6970934 1.7312958 1.7445911 1.7445911 1.8019244 :EIG00066: 1.8019244 1.8130825 1.8489057 1.9445935 1.9445935 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41747 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982183 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4704 6.0504 0.0291 2.1338 4.3366 0.0000 1.2708 1.1737 1.2095 2.3964 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0720 -3.5878 0.0925 -0.4312 0.0066 -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: 0.3242 0.0823 0.3984 0.1105 5.9579 0.2113 0.0225 0.1496 :VZZ001: EFG INSIDE SPHERE 1 = 0.876532 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769357 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1885 1.559410.0101 0.0092 0.5277 1.0317 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0746 -0.4097 0.0196 -0.4802 9.9575 -2.1728 0.0003 -2.1341 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1034 1.5398 0.1157 0.0526 0.1869 0.0089 0.2108 :VZZ002: EFG INSIDE SPHERE 2 = -1.961439 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6163 0.0019 -0.4026 0.0002 -0.4304 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1176 0.0727 0.1138 0.0565 0.1854 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.085497 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999997 :NCOR 6.06356381 1 5 9.18681693 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29397438 0.02229197 0.00154840 0.00167324 0.01229103 0.02229197 1.22087980 0.00062538 0.00131761 0.00091206 0.00154840 0.00062538 1.19877042 -0.00151181 0.03196299 0.00167324 0.00131761 -0.00151181 1.18355572 0.03226072 0.01229103 0.00091206 0.03196299 0.03226072 1.16638350 :NCOR 6.06316137 2 5 9.18621555 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29382867 -0.02244917 0.00167942 -0.00157143 0.01228883 -0.02244917 1.22087832 -0.00128383 0.00061072 -0.00092647 0.00167942 -0.00128383 1.18373717 0.00153389 0.03222799 -0.00157143 0.00061072 0.00153389 1.19834923 -0.03193392 0.01228883 -0.00092647 0.03222799 -0.03193392 1.16636800 # Ratio to renormalize= 1.000000038665 rho-rho_expected=-0.000002590568 :SUM : SUM OF EIGENVALUES = -92.003905365 :XSUM : SUM OF EIGENVALUES = -92.008355724 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.536189847 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.973101619 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.571443951 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.837981080 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.262061584 # Tr(Sigma*G)/2= 69.7295924535 # Tr(Sigma*G)/2-Phidc= -70.5324691301 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4462104391 # Tr(log(-Gimp))= -26.9690497174 # Eimpurity= -94.1174930635 69.7295924535 :XEORB -4.73670951618 :EORB -10.3680826367 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535141181 Ry :2S 001: 2S -59.468746897 Ry :2PP001: 2P* -51.170007059 Ry :2P 001: 2P -50.252664838 Ry :3S 001: 3S -6.128301077 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.129514828 0.000000000 0.000000000 738.129514828 :1S 002: 1S -860.276607727 Ry :2S 002: 2S -108.409639715 Ry :2PP002: 2P* -96.766136404 Ry :2P 002: 2P -94.078860960 Ry :3S 002: 3S -13.166756863 Ry :3PP002: 3P* -9.255746329 Ry :3P 002: 3P -8.886707048 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071246725 Ry :2S 003: 2S -25.192885369 Ry :2PP003: 2P* -19.948130830 Ry :2P 003: 2P -19.735560009 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909786 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.515358 0.000000 14883.359112 14889.874470 :RTO002: 2 39.816212 0.000000 34991.543757 35031.359969 :RTO003: 3 46.725741 0.000000 5093.991504 5140.717245 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7727716 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9812811 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240980 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7762612 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813221 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685099 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000182 :DIS : CHARGE DISTANCE ( 0.0001519 for atom 1 spin 1) 0.0000714 :BIG check (qbig,qrms,qtot) 0.506D-04 0.686D-04 0.714D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.060986523347747E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19190 DISTAN 0.146D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.670D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.468D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.145D+00 0.200D+00 0.121D+00 0.121D+00 :DIRM : MEMORY 4/8 RESCALE 4.679 RED 0.450 PRED 0.476 NEXT 0.825 :INFO : DMIXM and Projections 0.121D+00 0.825D+00 :DIRP : |BROYD|= 0.886D-04 |PRATT|= 0.485D-04 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.303D-03 |PRATT|= 0.172D-03 ANGLE= 21.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7762804 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685074 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72747949 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 223.798 0.000 0.000 -223.798 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -223.798 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -223.798043154 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE849:849. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30423E+00 :EFG001: EFG = 0.79394 *10**21 V / m**2 V20 TOT/SRF= 0.68757 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39697 0.00000 0.00000 -0.39697 0.00000 0.00000 0.00000 -0.39697 0.00000 0.00000 -0.39697 0.00000 0.00000 0.00000 0.79394 0.00000 0.00000 0.79394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11526E+00 :EFG002: EFG = -1.94444 *10**21 V / m**2 V20 TOT/SRF= -1.68393 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97222 0.00000 0.00000 0.97222 0.00000 0.00000 0.00000 0.97222 0.00000 0.00000 0.97222 0.00000 0.00000 0.00000 -1.94444 0.00000 0.00000 -1.94444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36231E+00 :EFG003: EFG = -1.12413 *10**21 V / m**2 V20 TOT/SRF= -0.97352 -0.03395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56206 0.00000 0.00000 0.56206 0.00000 0.00000 0.00000 0.56206 0.00000 0.00000 0.56206 0.00000 0.00000 0.00000 -1.12413 0.00000 0.00000 -1.12413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 962.306563251 0.000000000 0.000000000 -962.306563251 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198374E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198374E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482516E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482516E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949189E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949189E-02 :DEN : DENSITY INTEGRAL = -6463.80203581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11860 -0.11860 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84052 -0.84052 :VZERO:v0,v0c,v0x -0.72030 -0.11860 -0.60169 v5,v5c,v5x -0.72030 -0.11860 -0.60169 :VZERY:v0,v0c,v0x -1.54034 -0.84052 -0.69982 v5,v5c,v5x -1.54034 -0.84052 -0.69982 :VZERX:v0,v0c,v0x -0.67702 0.00000 -0.67702 v5,v5c,v5x -0.67702 0.00000 -0.67702 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6400 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1769 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 121 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1880 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8670 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 145 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6390892 -3.6390892 -3.6323081 -3.6323081 -3.6268024 :EIG00006: -3.6253107 -2.1736675 -2.1735171 -2.1731132 -2.1731132 :EIG00011: -2.1730448 -2.1730448 -2.1725033 -2.1724751 -2.1719892 :EIG00016: -2.1719276 -1.8280494 -0.6220113 -0.6102728 -0.6102728 :EIG00021: -0.4977005 -0.3871080 0.0140897 0.0580963 0.0914752 :EIG00026: 0.0914752 0.1041742 0.1882097 0.1882097 0.2287713 :EIG00031: 0.2512970 0.2606367 0.3056051 0.3362189 0.3362189 :EIG00036: 0.5064569 0.5573789 0.5573789 0.6214643 0.6778978 :EIG00041: 0.7198986 0.7771108 0.7859816 0.8964752 0.8964752 :EIG00046: 0.9782997 1.0162671 1.1123900 1.1123900 1.1409706 :EIG00051: 1.1766223 1.1766223 1.2379913 1.2586134 1.3679072 :EIG00056: 1.3679072 1.3715789 1.3807167 1.4345289 1.6628346 :EIG00061: 1.6970895 1.7313018 1.7445904 1.7445904 1.8019244 :EIG00066: 1.8019244 1.8130838 1.8489075 1.9445946 1.9445946 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41747 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4704 6.0505 0.0291 2.1338 4.3366 0.0000 1.2709 1.1737 1.2095 2.3964 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5877 0.0925 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3242 0.0823 0.3982 0.1106 5.9579 0.2113 0.0225 0.1496 :VZZ001: EFG INSIDE SPHERE 1 = 0.876742 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769344 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1885 1.559410.0101 0.0092 0.5276 1.0317 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0746 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1320 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1034 1.5395 0.1157 0.0526 0.1869 0.0089 0.2108 :VZZ002: EFG INSIDE SPHERE 2 = -1.961031 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724091 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1176 0.0727 0.1138 0.0565 0.1855 0.0034 0.1703 :VZZ003: EFG INSIDE SPHERE 3 = -1.085425 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06359631 1 5 9.18686681 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29397819 0.02229198 0.00154889 0.00167489 0.01229032 0.02229198 1.22088157 0.00062542 0.00131764 0.00091202 0.00154889 0.00062542 1.19877815 -0.00151162 0.03196420 0.00167489 0.00131764 -0.00151162 1.18356407 0.03225947 0.01229032 0.00091202 0.03196420 0.03225947 1.16639433 :NCOR 6.06319388 2 5 9.18626544 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29383249 -0.02244918 0.00168107 -0.00157192 0.01228813 -0.02244918 1.22088008 -0.00128385 0.00061076 -0.00092643 0.00168107 -0.00128385 1.18374552 0.00153369 0.03222674 -0.00157192 0.00061076 0.00153369 1.19835696 -0.03193513 0.01228813 -0.00092643 0.03222674 -0.03193513 1.16637883 # Ratio to renormalize= 1.000000032927 rho-rho_expected=-0.000002206105 :SUM : SUM OF EIGENVALUES = -92.004106917 :XSUM : SUM OF EIGENVALUES = -92.008557570 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.536357476 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.973287531 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.571627514 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.838173082 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.262061584 # Tr(Sigma*G)/2= 69.7295924535 # Tr(Sigma*G)/2-Phidc= -70.5324691301 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4462104391 # Tr(log(-Gimp))= -26.9690497174 # Eimpurity= -94.1174930635 69.7295924535 :XEORB -4.73670951618 :EORB -10.3680826367 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535130115 Ry :2S 001: 2S -59.468741811 Ry :2PP001: 2P* -51.170001059 Ry :2P 001: 2P -50.252658922 Ry :3S 001: 3S -6.128307334 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.358454141 0.000000000 0.000000000 738.358454141 :1S 002: 1S -860.276609341 Ry :2S 002: 2S -108.409641385 Ry :2PP002: 2P* -96.766138039 Ry :2P 002: 2P -94.078862600 Ry :3S 002: 3S -13.166759312 Ry :3PP002: 3P* -9.255748777 Ry :3P 002: 3P -8.886709509 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071234337 Ry :2S 003: 2S -25.192873746 Ry :2PP003: 2P* -19.948119120 Ry :2P 003: 2P -19.735548304 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909786 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.515414 0.000000 14883.358876 14889.874290 :RTO002: 2 39.816268 0.000000 34991.543739 35031.360007 :RTO003: 3 46.725699 0.000000 5093.991494 5140.717194 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7727189 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813240 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684870 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240906 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7762804 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685074 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001396 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000166 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000087 :DIS : CHARGE DISTANCE ( 0.0001396 for atom 1 spin 1) 0.0000642 :BIG check (qbig,qrms,qtot) 0.465D-04 0.629D-04 0.642D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.626410062301137E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19188 DISTAN 0.106D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.562D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.460D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.146D+00 0.200D+00 0.365D+00 0.146D+00 :DIRM : MEMORY 5/8 RESCALE 4.604 RED 0.830 PRED 0.825 NEXT 0.274 :INFO : DMIXM and Projections 0.146D+00 0.274D+00 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.419D-04 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.662D-03 |PRATT|= 0.171D-03 ANGLE= 22.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7763056 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684986 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72749469 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 223.948 0.000 0.000 -223.948 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -223.948 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -223.948109110 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE850:850. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30421E+00 :EFG001: EFG = 0.79654 *10**21 V / m**2 V20 TOT/SRF= 0.68982 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39827 0.00000 0.00000 -0.39827 0.00000 0.00000 0.00000 -0.39827 0.00000 0.00000 -0.39827 0.00000 0.00000 0.00000 0.79654 0.00000 0.00000 0.79654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11525E+00 :EFG002: EFG = -1.94303 *10**21 V / m**2 V20 TOT/SRF= -1.68271 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97151 0.00000 0.00000 0.97151 0.00000 0.00000 0.00000 0.97151 0.00000 0.00000 0.97151 0.00000 0.00000 0.00000 -1.94303 0.00000 0.00000 -1.94303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36232E+00 :EFG003: EFG = -1.12462 *10**21 V / m**2 V20 TOT/SRF= -0.97395 -0.03394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56231 0.00000 0.00000 0.56231 0.00000 0.00000 0.00000 0.56231 0.00000 0.00000 0.56231 0.00000 0.00000 0.00000 -1.12462 0.00000 0.00000 -1.12462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 962.993329518 0.000000000 0.000000000 -962.993329518 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198851E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198851E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482870E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482870E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949149E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949149E-02 :DEN : DENSITY INTEGRAL = -6463.80288028 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11858 -0.11858 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84052 -0.84052 :VZERO:v0,v0c,v0x -0.72028 -0.11858 -0.60170 v5,v5c,v5x -0.72028 -0.11858 -0.60170 :VZERY:v0,v0c,v0x -1.54034 -0.84052 -0.69982 v5,v5c,v5x -1.54034 -0.84052 -0.69982 :VZERX:v0,v0c,v0x -0.67702 0.00000 -0.67702 v5,v5c,v5x -0.67702 0.00000 -0.67702 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6400 E(BOTTOM)= -3.677 E(TOP)= -3.603 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1769 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 121 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1880 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8670 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 138 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6390826 -3.6390826 -3.6323014 -3.6323014 -3.6267980 :EIG00006: -3.6253062 -2.1736740 -2.1735236 -2.1731195 -2.1731195 :EIG00011: -2.1730512 -2.1730512 -2.1725098 -2.1724817 -2.1719955 :EIG00016: -2.1719339 -1.8280339 -0.6219980 -0.6102572 -0.6102572 :EIG00021: -0.4977087 -0.3871138 0.0140891 0.0580949 0.0914730 :EIG00026: 0.0914730 0.1041744 0.1882078 0.1882078 0.2287715 :EIG00031: 0.2513004 0.2606402 0.3056097 0.3362156 0.3362156 :EIG00036: 0.5064578 0.5573794 0.5573794 0.6214629 0.6779047 :EIG00041: 0.7198954 0.7771061 0.7859876 0.8964777 0.8964777 :EIG00046: 0.9783006 1.0162811 1.1123941 1.1123941 1.1409732 :EIG00051: 1.1766230 1.1766230 1.2379925 1.2586189 1.3679076 :EIG00056: 1.3679076 1.3715803 1.3807125 1.4345261 1.6628296 :EIG00061: 1.6970840 1.7313113 1.7445894 1.7445894 1.8019248 :EIG00066: 1.8019248 1.8130857 1.8489108 1.9445964 1.9445964 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41747 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982202 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4704 6.0504 0.0291 2.1338 4.3366 0.0000 1.2709 1.1737 1.2095 2.3964 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5877 0.0925 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3982 0.1106 5.9579 0.2113 0.0225 0.1496 :VZZ001: EFG INSIDE SPHERE 1 = 0.876149 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769361 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1885 1.559410.0101 0.0092 0.5277 1.0317 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0746 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1321 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1034 1.5395 0.1157 0.0526 0.1869 0.0089 0.2108 :VZZ002: EFG INSIDE SPHERE 2 = -1.960631 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724083 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1176 0.0727 0.1138 0.0565 0.1855 0.0034 0.1703 :VZZ003: EFG INSIDE SPHERE 3 = -1.085309 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06355826 1 5 9.18680866 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29398122 0.02229154 0.00154907 0.00167517 0.01228997 0.02229154 1.22086608 0.00062549 0.00131763 0.00091196 0.00154907 0.00062549 1.19877074 -0.00151087 0.03196504 0.00167517 0.00131763 -0.00151087 1.18355758 0.03225934 0.01228997 0.00091196 0.03196504 0.03225934 1.16638265 :NCOR 6.06315584 2 5 9.18620729 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29383552 -0.02244875 0.00168134 -0.00157210 0.01228777 -0.02244875 1.22086459 -0.00128384 0.00061083 -0.00092638 0.00168134 -0.00128384 1.18373903 0.00153294 0.03222661 -0.00157210 0.00061083 0.00153294 1.19834955 -0.03193596 0.01228777 -0.00092638 0.03222661 -0.03193596 1.16636715 # Ratio to renormalize= 1.000000032933 rho-rho_expected=-0.000002206497 :SUM : SUM OF EIGENVALUES = -92.004094768 :XSUM : SUM OF EIGENVALUES = -92.008545554 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.536346800 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.973304647 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.571587707 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.838158267 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.262061584 # Tr(Sigma*G)/2= 69.7295924535 # Tr(Sigma*G)/2-Phidc= -70.5324691301 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4462104391 # Tr(log(-Gimp))= -26.9690497174 # Eimpurity= -94.1174930635 69.7295924535 :XEORB -4.73670951618 :EORB -10.3680826367 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535080240 Ry :2S 001: 2S -59.468704174 Ry :2PP001: 2P* -51.169961433 Ry :2P 001: 2P -50.252619479 Ry :3S 001: 3S -6.128300166 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.780245790 0.000000000 0.000000000 738.780245790 :1S 002: 1S -860.276614034 Ry :2S 002: 2S -108.409646103 Ry :2PP002: 2P* -96.766142693 Ry :2P 002: 2P -94.078867262 Ry :3S 002: 3S -13.166765800 Ry :3PP002: 3P* -9.255755262 Ry :3P 002: 3P -8.886716023 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071214820 Ry :2S 003: 2S -25.192855386 Ry :2PP003: 2P* -19.948100626 Ry :2P 003: 2P -19.735529818 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909785 :CINT Core integral, Spin Up atom 2 17.99914255 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.515492 0.000000 14883.358239 14889.873731 :RTO002: 2 39.816430 0.000000 34991.543700 35031.360129 :RTO003: 3 46.725646 0.000000 5093.991479 5140.717125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7727415 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813000 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685033 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240832 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7763056 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684986 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000053 :DIS : CHARGE DISTANCE ( 0.0000270 for atom 1 spin 1) 0.0000144 :BIG check (qbig,qrms,qtot) 0.901D-05 0.125D-04 0.144D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.610826104281275E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19184 DISTAN 0.268D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.125D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.450D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.292D+00 0.200D+00 0.179D+00 0.179D+00 :DIRM : MEMORY 6/8 RESCALE 4.502 RED 0.224 PRED 0.274 NEXT 0.558 :INFO : DMIXM and Projections 0.179D+00 0.558D+00 :DIRP : |BROYD|= 0.335D-04 |PRATT|= 0.127D-04 ANGLE= 14.1 DEGREES :DIRB : |BROYD|= 0.996D-04 |PRATT|= 0.471D-04 ANGLE= 28.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7763069 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684990 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240845 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72748512 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.213 0.000 0.000 -224.213 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.213 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.213083728 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE851:851. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30422E+00 :EFG001: EFG = 0.79806 *10**21 V / m**2 V20 TOT/SRF= 0.69114 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39903 0.00000 0.00000 -0.39903 0.00000 0.00000 0.00000 -0.39903 0.00000 0.00000 -0.39903 0.00000 0.00000 0.00000 0.79806 0.00000 0.00000 0.79806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11525E+00 :EFG002: EFG = -1.94265 *10**21 V / m**2 V20 TOT/SRF= -1.68238 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97132 0.00000 0.00000 0.97132 0.00000 0.00000 0.00000 0.97132 0.00000 0.00000 0.97132 0.00000 0.00000 0.00000 -1.94265 0.00000 0.00000 -1.94265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36232E+00 :EFG003: EFG = -1.12471 *10**21 V / m**2 V20 TOT/SRF= -0.97402 -0.03394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 -1.12471 0.00000 0.00000 -1.12471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 962.979637304 0.000000000 0.000000000 -962.979637304 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198955E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198955E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482959E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482959E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949133E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949133E-02 :DEN : DENSITY INTEGRAL = -6463.80289528 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11859 -0.11859 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84052 -0.84052 :VZERO:v0,v0c,v0x -0.72028 -0.11859 -0.60169 v5,v5c,v5x -0.72028 -0.11859 -0.60169 :VZERY:v0,v0c,v0x -1.54034 -0.84052 -0.69982 v5,v5c,v5x -1.54034 -0.84052 -0.69982 :VZERX:v0,v0c,v0x -0.67702 0.00000 -0.67702 v5,v5c,v5x -0.67702 0.00000 -0.67702 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6400 E(BOTTOM)= -3.677 E(TOP)= -3.603 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1769 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1880 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8670 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 137 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6390817 -3.6390817 -3.6323006 -3.6323006 -3.6268011 :EIG00006: -3.6253094 -2.1736723 -2.1735219 -2.1731178 -2.1731178 :EIG00011: -2.1730494 -2.1730494 -2.1725081 -2.1724800 -2.1719938 :EIG00016: -2.1719322 -1.8280356 -0.6219994 -0.6102589 -0.6102589 :EIG00021: -0.4977077 -0.3871131 0.0140891 0.0580962 0.0914728 :EIG00026: 0.0914728 0.1041761 0.1882075 0.1882075 0.2287697 :EIG00031: 0.2512990 0.2606417 0.3056112 0.3362159 0.3362159 :EIG00036: 0.5064583 0.5573792 0.5573792 0.6214631 0.6779038 :EIG00041: 0.7198960 0.7771059 0.7859869 0.8964778 0.8964778 :EIG00046: 0.9782999 1.0162798 1.1123939 1.1123939 1.1409733 :EIG00051: 1.1766232 1.1766232 1.2379927 1.2586184 1.3679076 :EIG00056: 1.3679076 1.3715801 1.3807130 1.4345269 1.6628292 :EIG00061: 1.6970842 1.7313101 1.7445893 1.7445893 1.8019250 :EIG00066: 1.8019250 1.8130856 1.8489106 1.9445965 1.9445965 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41747 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4704 6.0505 0.0291 2.1338 4.3366 0.0000 1.2709 1.1737 1.2095 2.3964 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5877 0.0925 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3982 0.1106 5.9579 0.2113 0.0225 0.1496 :VZZ001: EFG INSIDE SPHERE 1 = 0.874979 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769358 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1885 1.559410.0101 0.0092 0.5276 1.0317 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0746 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1320 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1034 1.5395 0.1157 0.0526 0.1869 0.0089 0.2108 :VZZ002: EFG INSIDE SPHERE 2 = -1.960681 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724084 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4281 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1176 0.0727 0.1138 0.0565 0.1855 0.0034 0.1703 :VZZ003: EFG INSIDE SPHERE 3 = -1.085327 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06356352 1 5 9.18681584 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29399252 0.02229124 0.00154873 0.00167438 0.01229002 0.02229124 1.22086022 0.00062546 0.00131767 0.00091199 0.00154873 0.00062546 1.19877689 -0.00151071 0.03196507 0.00167438 0.00131767 -0.00151071 1.18356293 0.03225989 0.01229002 0.00091199 0.03196507 0.03225989 1.16637095 :NCOR 6.06316111 2 5 9.18621451 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29384684 -0.02244844 0.00168055 -0.00157176 0.01228783 -0.02244844 1.22085873 -0.00128388 0.00061080 -0.00092640 0.00168055 -0.00128388 1.18374437 0.00153279 0.03222716 -0.00157176 0.00061080 0.00153279 1.19835571 -0.03193600 0.01228783 -0.00092640 0.03222716 -0.03193600 1.16635546 # Ratio to renormalize= 1.000000032921 rho-rho_expected=-0.000002205704 :SUM : SUM OF EIGENVALUES = -92.004071501 :XSUM : SUM OF EIGENVALUES = -92.008522279 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.536322561 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.973278723 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.571566117 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.838133458 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.262061584 # Tr(Sigma*G)/2= 69.7295924535 # Tr(Sigma*G)/2-Phidc= -70.5324691301 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4462104391 # Tr(log(-Gimp))= -26.9690497174 # Eimpurity= -94.1174930635 69.7295924535 :XEORB -4.73670951618 :EORB -10.3680826367 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535084592 Ry :2S 001: 2S -59.468706895 Ry :2PP001: 2P* -51.169964385 Ry :2P 001: 2P -50.252622410 Ry :3S 001: 3S -6.128300775 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.778734340 0.000000000 0.000000000 738.778734340 :1S 002: 1S -860.276611200 Ry :2S 002: 2S -108.409643443 Ry :2PP002: 2P* -96.766139993 Ry :2P 002: 2P -94.078864566 Ry :3S 002: 3S -13.166763982 Ry :3PP002: 3P* -9.255753459 Ry :3P 002: 3P -8.886714241 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071217954 Ry :2S 003: 2S -25.192857957 Ry :2PP003: 2P* -19.948103259 Ry :2P 003: 2P -19.735532447 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909785 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.515486 0.000000 14883.358295 14889.873781 :RTO002: 2 39.816408 0.000000 34991.543673 35031.360081 :RTO003: 3 46.725654 0.000000 5093.991486 5140.717140 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7727384 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813037 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685009 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7763069 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684990 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240845 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000143 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000015 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000022 :DIS : CHARGE DISTANCE ( 0.0000143 for atom 1 spin 1) 0.0000067 :BIG check (qbig,qrms,qtot) 0.476D-05 0.645D-05 0.674D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.874091485616068E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19184 DISTAN 0.133D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.516D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.436D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.359D+00 0.200D+00 0.232D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.364 RED 0.419 PRED 0.558 NEXT 0.431 :INFO : DMIXM and Projections 0.200D+00 0.431D+00 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.683D-05 ANGLE= 11.4 DEGREES :DIRB : |BROYD|= 0.647D-04 |PRATT|= 0.220D-04 ANGLE= 23.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7763073 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813049 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684993 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72748694 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.201 0.000 0.000 -224.201 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.201 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.200902964 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE852:852. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30422E+00 :EFG001: EFG = 0.79904 *10**21 V / m**2 V20 TOT/SRF= 0.69199 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39952 0.00000 0.00000 -0.39952 0.00000 0.00000 0.00000 -0.39952 0.00000 0.00000 -0.39952 0.00000 0.00000 0.00000 0.79904 0.00000 0.00000 0.79904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11525E+00 :EFG002: EFG = -1.94238 *10**21 V / m**2 V20 TOT/SRF= -1.68215 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97119 0.00000 0.00000 0.97119 0.00000 0.00000 0.00000 0.97119 0.00000 0.00000 0.97119 0.00000 0.00000 0.00000 -1.94238 0.00000 0.00000 -1.94238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36232E+00 :EFG003: EFG = -1.12477 *10**21 V / m**2 V20 TOT/SRF= -0.97408 -0.03394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56239 0.00000 0.00000 0.56239 0.00000 0.00000 0.00000 0.56239 0.00000 0.00000 0.56239 0.00000 0.00000 0.00000 -1.12477 0.00000 0.00000 -1.12477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 962.977371961 0.000000000 0.000000000 -962.977371961 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199030E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199030E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483026E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483026E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949121E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949121E-02 :DEN : DENSITY INTEGRAL = -6463.80284585 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11859 -0.11859 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84052 -0.84052 :VZERO:v0,v0c,v0x -0.72028 -0.11859 -0.60169 v5,v5c,v5x -0.72028 -0.11859 -0.60169 :VZERY:v0,v0c,v0x -1.54034 -0.84052 -0.69982 v5,v5c,v5x -1.54034 -0.84052 -0.69982 :VZERX:v0,v0c,v0x -0.67702 0.00000 -0.67702 v5,v5c,v5x -0.67702 0.00000 -0.67702 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6400 E(BOTTOM)= -3.677 E(TOP)= -3.603 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1769 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 119 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1880 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8670 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 137 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6390818 -3.6390818 -3.6323007 -3.6323007 -3.6268036 :EIG00006: -3.6253119 -2.1736712 -2.1735208 -2.1731168 -2.1731168 :EIG00011: -2.1730484 -2.1730484 -2.1725070 -2.1724789 -2.1719928 :EIG00016: -2.1719312 -1.8280365 -0.6220002 -0.6102597 -0.6102597 :EIG00021: -0.4977072 -0.3871126 0.0140890 0.0580966 0.0914722 :EIG00026: 0.0914722 0.1041766 0.1882070 0.1882070 0.2287682 :EIG00031: 0.2512979 0.2606421 0.3056116 0.3362158 0.3362158 :EIG00036: 0.5064585 0.5573790 0.5573790 0.6214632 0.6779034 :EIG00041: 0.7198961 0.7771056 0.7859865 0.8964778 0.8964778 :EIG00046: 0.9782995 1.0162791 1.1123937 1.1123937 1.1409733 :EIG00051: 1.1766233 1.1766233 1.2379928 1.2586180 1.3679076 :EIG00056: 1.3679076 1.3715800 1.3807133 1.4345272 1.6628289 :EIG00061: 1.6970840 1.7313095 1.7445892 1.7445892 1.8019251 :EIG00066: 1.8019251 1.8130855 1.8489106 1.9445966 1.9445966 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980918 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4705 6.0491 0.0291 2.1338 4.3366 0.0000 1.2710 1.1742 1.2087 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5877 0.0925 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0824 0.3983 0.1106 5.9565 0.2113 0.0225 0.1496 :VZZ001: EFG INSIDE SPHERE 1 = 0.873566 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769842 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1885 1.559810.0101 0.0092 0.5278 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0746 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1320 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1034 1.5400 0.1157 0.0526 0.1870 0.0089 0.2108 :VZZ002: EFG INSIDE SPHERE 2 = -1.960618 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1176 0.0728 0.1138 0.0565 0.1856 0.0034 0.1703 :VZZ003: EFG INSIDE SPHERE 3 = -1.085460 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06189778 1 5 9.20194957 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29407693 0.02234048 0.00160167 0.00176678 0.01229806 0.02234048 1.21997125 0.00062177 0.00130176 0.00092711 0.00160167 0.00062177 1.19818211 -0.00145236 0.03204417 0.00176678 0.00130176 -0.00145236 1.18280315 0.03234768 0.01229806 0.00092711 0.03204417 0.03234768 1.16686434 :NCOR 6.06185991 2 5 9.20189338 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29407084 -0.02235081 0.00176140 -0.00160356 0.01230136 -0.02235081 1.21996851 -0.00130222 0.00061938 -0.00092585 0.00176140 -0.00130222 1.18349750 0.00145669 0.03233213 -0.00160356 0.00061938 0.00145669 1.19745261 -0.03204262 0.01230136 -0.00092585 0.03233213 -0.03204262 1.16687044 # Ratio to renormalize= 1.000000032275 rho-rho_expected=-0.000002162457 :SUM : SUM OF EIGENVALUES = -92.003575544 :XSUM : SUM OF EIGENVALUES = -92.008003678 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.534496601 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.971290727 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.571209553 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.838986452 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.278626373 # Tr(Sigma*G)/2= 69.7492960084 # Tr(Sigma*G)/2-Phidc= -70.5293303644 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4340379303 # Tr(log(-Gimp))= -26.9839499368 # Eimpurity= -94.1310341728 69.7492960084 :XEORB -4.73581485321 :EORB -10.3676212466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535089542 Ry :2S 001: 2S -59.468710098 Ry :2PP001: 2P* -51.169967835 Ry :2P 001: 2P -50.252625838 Ry :3S 001: 3S -6.128301768 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.781536084 0.000000000 0.000000000 738.781536084 :1S 002: 1S -860.276609855 Ry :2S 002: 2S -108.409642114 Ry :2PP002: 2P* -96.766138658 Ry :2P 002: 2P -94.078863233 Ry :3S 002: 3S -13.166762911 Ry :3PP002: 3P* -9.255752397 Ry :3P 002: 3P -8.886713186 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071219880 Ry :2S 003: 2S -25.192859516 Ry :2PP003: 2P* -19.948104859 Ry :2P 003: 2P -19.735534046 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909785 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.515882 0.000000 14883.358351 14889.874233 :RTO002: 2 39.816438 0.000000 34991.543664 35031.360102 :RTO003: 3 46.725932 0.000000 5093.991491 5140.717423 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742546 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9800156 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689846 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7763073 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9813049 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684993 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003070 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000522 :DIS : CHARGE DISTANCE ( 0.0015981 for atom 1 spin 1) 0.0007725 :BIG check (qbig,qrms,qtot) 0.533D-03 0.728D-03 0.772D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.606723349761375E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19183 DISTAN 0.566D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.598D-02 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7763452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9812726 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240866 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72653087 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.196 0.000 0.000 -224.196 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.196 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.195835877 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE853:853. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30420E+00 :EFG001: EFG = 0.79902 *10**21 V / m**2 V20 TOT/SRF= 0.69197 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39951 0.00000 0.00000 -0.39951 0.00000 0.00000 0.00000 -0.39951 0.00000 0.00000 -0.39951 0.00000 0.00000 0.00000 0.79902 0.00000 0.00000 0.79902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11526E+00 :EFG002: EFG = -1.94238 *10**21 V / m**2 V20 TOT/SRF= -1.68215 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97119 0.00000 0.00000 0.97119 0.00000 0.00000 0.00000 0.97119 0.00000 0.00000 0.97119 0.00000 0.00000 0.00000 -1.94238 0.00000 0.00000 -1.94238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36233E+00 :EFG003: EFG = -1.12477 *10**21 V / m**2 V20 TOT/SRF= -0.97408 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56239 0.00000 0.00000 0.56239 0.00000 0.00000 0.00000 0.56239 0.00000 0.00000 0.56239 0.00000 0.00000 0.00000 -1.12477 0.00000 0.00000 -1.12477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.242685022 0.000000000 0.000000000 -963.242685022 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199088E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199088E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483014E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483014E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949128E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949128E-02 :DEN : DENSITY INTEGRAL = -6463.80065930 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11857 -0.11857 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84052 -0.84052 :VZERO:v0,v0c,v0x -0.72027 -0.11857 -0.60170 v5,v5c,v5x -0.72027 -0.11857 -0.60170 :VZERY:v0,v0c,v0x -1.54034 -0.84052 -0.69982 v5,v5c,v5x -1.54034 -0.84052 -0.69982 :VZERX:v0,v0c,v0x -0.67702 0.00000 -0.67702 v5,v5c,v5x -0.67702 0.00000 -0.67702 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6401 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1768 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 117 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1880 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8670 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6391332 -3.6391332 -3.6323522 -3.6323522 -3.6268546 :EIG00006: -3.6253629 -2.1736642 -2.1735138 -2.1731098 -2.1731098 :EIG00011: -2.1730414 -2.1730414 -2.1725000 -2.1724719 -2.1719857 :EIG00016: -2.1719241 -1.8280237 -0.6219887 -0.6102468 -0.6102468 :EIG00021: -0.4977121 -0.3871146 0.0140766 0.0580708 0.0914415 :EIG00026: 0.0914415 0.1041354 0.1881762 0.1881762 0.2287271 :EIG00031: 0.2512730 0.2605954 0.3055633 0.3361957 0.3361957 :EIG00036: 0.5064523 0.5573675 0.5573675 0.6214635 0.6779104 :EIG00041: 0.7198811 0.7770906 0.7859898 0.8964779 0.8964779 :EIG00046: 0.9782985 1.0162916 1.1123964 1.1123964 1.1409756 :EIG00051: 1.1766228 1.1766228 1.2379913 1.2586214 1.3679033 :EIG00056: 1.3679033 1.3715777 1.3807121 1.4345179 1.6628266 :EIG00061: 1.6970764 1.7313163 1.7445873 1.7445873 1.8019247 :EIG00066: 1.8019247 1.8130871 1.8489124 1.9445988 1.9445988 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981219 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4705 6.0494 0.0291 2.1338 4.3366 0.0000 1.2710 1.1742 1.2087 2.3954 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5878 0.0926 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0824 0.3983 0.1106 5.9568 0.2113 0.0225 0.1495 :VZZ001: EFG INSIDE SPHERE 1 = 0.873102 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1885 1.559710.0101 0.0092 0.5278 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0746 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1320 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1033 1.5399 0.1157 0.0526 0.1869 0.0089 0.2108 :VZZ002: EFG INSIDE SPHERE 2 = -1.959495 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724156 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1176 0.0728 0.1138 0.0565 0.1856 0.0034 0.1703 :VZZ003: EFG INSIDE SPHERE 3 = -1.085368 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06217944 1 5 9.20238003 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29411677 0.02234084 0.00160312 0.00177324 0.01229515 0.02234084 1.22000308 0.00062180 0.00130202 0.00092710 0.00160312 0.00062180 1.19825961 -0.00145279 0.03204895 0.00177324 0.00130202 -0.00145279 1.18287957 0.03234264 0.01229515 0.00092710 0.03204895 0.03234264 1.16692040 :NCOR 6.06214157 2 5 9.20232386 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29411069 -0.02235118 0.00176787 -0.00160500 0.01229845 -0.02235118 1.22000035 -0.00130248 0.00061941 -0.00092584 0.00176787 -0.00130248 1.18357391 0.00145712 0.03232709 -0.00160500 0.00061941 0.00145712 1.19753014 -0.03204739 0.01229845 -0.00092584 0.03232709 -0.03204739 1.16692649 # Ratio to renormalize= 1.000000032355 rho-rho_expected=-0.000002167755 :SUM : SUM OF EIGENVALUES = -92.004638254 :XSUM : SUM OF EIGENVALUES = -92.009066779 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.535367207 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.972191327 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.572242660 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.839998321 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.278626373 # Tr(Sigma*G)/2= 69.7492960084 # Tr(Sigma*G)/2-Phidc= -70.5293303644 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4340379303 # Tr(log(-Gimp))= -26.9839499368 # Eimpurity= -94.1310341728 69.7492960084 :XEORB -4.73581485321 :EORB -10.3676212466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535163794 Ry :2S 001: 2S -59.468782207 Ry :2PP001: 2P* -51.170040514 Ry :2P 001: 2P -50.252698461 Ry :3S 001: 3S -6.128354714 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.927198738 0.000000000 0.000000000 738.927198738 :1S 002: 1S -860.276600238 Ry :2S 002: 2S -108.409633329 Ry :2PP002: 2P* -96.766129741 Ry :2P 002: 2P -94.078854333 Ry :3S 002: 3S -13.166755573 Ry :3PP002: 3P* -9.255745092 Ry :3P 002: 3P -8.886705916 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071206050 Ry :2S 003: 2S -25.192845954 Ry :2PP003: 2P* -19.948091266 Ry :2P 003: 2P -19.735520454 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909787 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.515990 0.000000 14883.358781 14889.874770 :RTO002: 2 39.816281 0.000000 34991.543609 35031.359891 :RTO003: 3 46.725853 0.000000 5093.991487 5140.717340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803171 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688688 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241556 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7763452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9812726 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240866 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011499 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002241 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000379 :DIS : CHARGE DISTANCE ( 0.0011499 for atom 1 spin 1) 0.0005572 :BIG check (qbig,qrms,qtot) 0.383D-03 0.524D-03 0.557D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.987395249929695E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19185 DISTAN 0.446D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.446D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.595D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.335D-01 0.200D+00 0.299D+00 0.335D-01 :DIRM : MEMORY 1/8 RESCALE 5.953 RED 0.747 PRED 1.000 NEXT 0.334 :INFO : DMIXM and Projections 0.335D-01 0.334D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.523D-04 ANGLE= 2.4 DEGREES :DIRB : |BROYD|= 0.848D-03 |PRATT|= 0.307D-03 ANGLE= 1.7 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7764491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811847 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685443 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240929 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72664241 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.315 0.000 0.000 -224.315 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.315 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.315486284 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE854:854. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30416E+00 :EFG001: EFG = 0.79887 *10**21 V / m**2 V20 TOT/SRF= 0.69184 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39943 0.00000 0.00000 -0.39943 0.00000 0.00000 0.00000 -0.39943 0.00000 0.00000 -0.39943 0.00000 0.00000 0.00000 0.79887 0.00000 0.00000 0.79887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11526E+00 :EFG002: EFG = -1.94223 *10**21 V / m**2 V20 TOT/SRF= -1.68202 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97111 0.00000 0.00000 0.97111 0.00000 0.00000 0.00000 0.97111 0.00000 0.00000 0.97111 0.00000 0.00000 0.00000 -1.94223 0.00000 0.00000 -1.94223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36236E+00 :EFG003: EFG = -1.12476 *10**21 V / m**2 V20 TOT/SRF= -0.97407 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56238 0.00000 0.00000 0.56238 0.00000 0.00000 0.00000 0.56238 0.00000 0.00000 0.56238 0.00000 0.00000 0.00000 -1.12476 0.00000 0.00000 -1.12476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.897637143 0.000000000 0.000000000 -963.897637143 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199298E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199298E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483041E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483041E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949138E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949138E-02 :DEN : DENSITY INTEGRAL = -6463.79491816 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11853 -0.11853 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84053 -0.84053 :VZERO:v0,v0c,v0x -0.72023 -0.11853 -0.60170 v5,v5c,v5x -0.72023 -0.11853 -0.60170 :VZERY:v0,v0c,v0x -1.54035 -0.84053 -0.69982 v5,v5c,v5x -1.54035 -0.84053 -0.69982 :VZERX:v0,v0c,v0x -0.67702 0.00000 -0.67702 v5,v5c,v5x -0.67702 0.00000 -0.67702 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6402 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1767 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 146 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6392692 -3.6392692 -3.6324887 -3.6324887 -3.6269895 :EIG00006: -3.6254980 -2.1736455 -2.1734951 -2.1730909 -2.1730909 :EIG00011: -2.1730225 -2.1730225 -2.1724812 -2.1724530 -2.1719667 :EIG00016: -2.1719051 -1.8279900 -0.6219584 -0.6102126 -0.6102126 :EIG00021: -0.4977247 -0.3871195 0.0140439 0.0580027 0.0913602 :EIG00026: 0.0913602 0.1040263 0.1880948 0.1880948 0.2286182 :EIG00031: 0.2512070 0.2604720 0.3054354 0.3361428 0.3361428 :EIG00036: 0.5064361 0.5573370 0.5573370 0.6214645 0.6779286 :EIG00041: 0.7198418 0.7770509 0.7859987 0.8964781 0.8964781 :EIG00046: 0.9782957 1.0163243 1.1124034 1.1124034 1.1409817 :EIG00051: 1.1766215 1.1766215 1.2379878 1.2586305 1.3678919 :EIG00056: 1.3678919 1.3715713 1.3807090 1.4344933 1.6628204 :EIG00061: 1.6970565 1.7313340 1.7445824 1.7445824 1.8019239 :EIG00066: 1.8019239 1.8130912 1.8489173 1.9446044 1.9446044 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41750 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982018 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4705 6.0502 0.0291 2.1338 4.3366 0.0000 1.2712 1.1744 1.2088 2.3958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5879 0.0926 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3983 0.1105 5.9576 0.2111 0.0225 0.1495 :VZZ001: EFG INSIDE SPHERE 1 = 0.871850 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769419 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559410.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1319 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1033 1.5396 0.1156 0.0526 0.1868 0.0089 0.2107 :VZZ002: EFG INSIDE SPHERE 2 = -1.956529 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0727 0.1137 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.085132 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06292672 1 5 9.20352205 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422271 0.02234182 0.00160689 0.00179025 0.01228745 0.02234182 1.22008806 0.00062189 0.00130272 0.00092708 0.00160689 0.00062189 1.19846552 -0.00145393 0.03206153 0.00179025 0.00130272 -0.00145393 1.18308250 0.03232935 0.01228745 0.00092708 0.03206153 0.03232935 1.16706793 :NCOR 6.06288887 2 5 9.20346591 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421662 -0.02235217 0.00178488 -0.00160877 0.01229074 -0.02235217 1.22008533 -0.00130318 0.00061950 -0.00092582 0.00178488 -0.00130318 1.18377681 0.00145824 0.03231379 -0.00160877 0.00061950 0.00145824 1.19773609 -0.03205996 0.01229074 -0.00092582 0.03231379 -0.03205996 1.16707402 # Ratio to renormalize= 1.000000032465 rho-rho_expected=-0.000002175177 :SUM : SUM OF EIGENVALUES = -92.007445098 :XSUM : SUM OF EIGENVALUES = -92.011874655 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.537664845 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.974567711 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.574971789 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.842670621 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.278626373 # Tr(Sigma*G)/2= 69.7492960084 # Tr(Sigma*G)/2-Phidc= -70.5293303644 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4340379303 # Tr(log(-Gimp))= -26.9839499368 # Eimpurity= -94.1310341728 69.7492960084 :XEORB -4.73581485321 :EORB -10.3676212466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535357369 Ry :2S 001: 2S -59.468971362 Ry :2PP001: 2P* -51.170230995 Ry :2P 001: 2P -50.252888810 Ry :3S 001: 3S -6.128494908 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.286516848 0.000000000 0.000000000 739.286516848 :1S 002: 1S -860.276574979 Ry :2S 002: 2S -108.409610176 Ry :2PP002: 2P* -96.766106260 Ry :2P 002: 2P -94.078830896 Ry :3S 002: 3S -13.166735925 Ry :3PP002: 3P* -9.255725529 Ry :3P 002: 3P -8.886686438 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071169717 Ry :2S 003: 2S -25.192810278 Ry :2PP003: 2P* -19.948055513 Ry :2P 003: 2P -19.735484706 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909792 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.516275 0.000000 14883.359881 14889.876156 :RTO002: 2 39.815856 0.000000 34991.543474 35031.359330 :RTO003: 3 46.725643 0.000000 5093.991478 5140.717121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7729763 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685613 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7764491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811847 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685443 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001486 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000052 :DIS : CHARGE DISTANCE ( 0.0001486 for atom 1 spin 1) 0.0000703 :BIG check (qbig,qrms,qtot) 0.495D-04 0.674D-04 0.703D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.919835796060167E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19187 DISTAN 0.241D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.140D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.531D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.670D-01 0.200D+00 0.101D+00 0.670D-01 :DIRM : MEMORY 2/8 RESCALE 5.309 RED 0.321 PRED 0.334 NEXT 0.988 :INFO : DMIXM and Projections 0.670D-01 0.988D+00 :DIRP : |BROYD|= 0.586D-04 |PRATT|= 0.504D-04 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.229D-03 |PRATT|= 0.197D-03 ANGLE= 0.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7764567 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685457 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240935 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72693828 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.611 0.000 0.000 -224.611 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.611 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.611120295 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE855:855. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30417E+00 :EFG001: EFG = 0.79870 *10**21 V / m**2 V20 TOT/SRF= 0.69169 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39935 0.00000 0.00000 -0.39935 0.00000 0.00000 0.00000 -0.39935 0.00000 0.00000 -0.39935 0.00000 0.00000 0.00000 0.79870 0.00000 0.00000 0.79870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11526E+00 :EFG002: EFG = -1.94191 *10**21 V / m**2 V20 TOT/SRF= -1.68174 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97095 0.00000 0.00000 0.97095 0.00000 0.00000 0.00000 0.97095 0.00000 0.00000 0.97095 0.00000 0.00000 0.00000 -1.94191 0.00000 0.00000 -1.94191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36236E+00 :EFG003: EFG = -1.12475 *10**21 V / m**2 V20 TOT/SRF= -0.97406 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56237 0.00000 0.00000 0.56237 0.00000 0.00000 0.00000 0.56237 0.00000 0.00000 0.56237 0.00000 0.00000 0.00000 -1.12475 0.00000 0.00000 -1.12475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.794217332 0.000000000 0.000000000 -963.794217332 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199426E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199426E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483171E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483171E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949126E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949126E-02 :DEN : DENSITY INTEGRAL = -6463.79504194 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11853 -0.11853 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84053 -0.84053 :VZERO:v0,v0c,v0x -0.72023 -0.11853 -0.60170 v5,v5c,v5x -0.72023 -0.11853 -0.60170 :VZERY:v0,v0c,v0x -1.54035 -0.84053 -0.69982 v5,v5c,v5x -1.54035 -0.84053 -0.69982 :VZERX:v0,v0c,v0x -0.67702 0.00000 -0.67702 v5,v5c,v5x -0.67702 0.00000 -0.67702 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6402 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1767 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 130 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6392688 -3.6392688 -3.6324883 -3.6324883 -3.6269892 :EIG00006: -3.6254976 -2.1736450 -2.1734947 -2.1730905 -2.1730905 :EIG00011: -2.1730221 -2.1730221 -2.1724807 -2.1724526 -2.1719663 :EIG00016: -2.1719047 -1.8279905 -0.6219587 -0.6102132 -0.6102132 :EIG00021: -0.4977236 -0.3871186 0.0140443 0.0580036 0.0913606 :EIG00026: 0.0913606 0.1040267 0.1880953 0.1880953 0.2286184 :EIG00031: 0.2512068 0.2604728 0.3054356 0.3361434 0.3361434 :EIG00036: 0.5064364 0.5573372 0.5573372 0.6214648 0.6779280 :EIG00041: 0.7198426 0.7770513 0.7859985 0.8964782 0.8964782 :EIG00046: 0.9782954 1.0163235 1.1124035 1.1124035 1.1409817 :EIG00051: 1.1766217 1.1766217 1.2379884 1.2586308 1.3678919 :EIG00056: 1.3678919 1.3715710 1.3807093 1.4344938 1.6628207 :EIG00061: 1.6970573 1.7313334 1.7445828 1.7445828 1.8019242 :EIG00066: 1.8019242 1.8130909 1.8489171 1.9446042 1.9446042 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41750 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982018 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4705 6.0502 0.0291 2.1338 4.3366 0.0000 1.2712 1.1744 1.2088 2.3958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5879 0.0926 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3983 0.1105 5.9576 0.2111 0.0225 0.1495 :VZZ001: EFG INSIDE SPHERE 1 = 0.871810 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769418 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559410.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1319 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1033 1.5396 0.1156 0.0526 0.1868 0.0089 0.2107 :VZZ002: EFG INSIDE SPHERE 2 = -1.956555 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0727 0.1137 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.085149 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06292742 1 5 9.20352293 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422321 0.02234187 0.00160678 0.00178999 0.01228750 0.02234187 1.22008928 0.00062188 0.00130273 0.00092709 0.00160678 0.00062188 1.19846645 -0.00145393 0.03206143 0.00178999 0.00130273 -0.00145393 1.18308308 0.03232957 0.01228750 0.00092709 0.03206143 0.03232957 1.16706539 :NCOR 6.06288957 2 5 9.20346679 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421712 -0.02235222 0.00178462 -0.00160866 0.01229079 -0.02235222 1.22008655 -0.00130318 0.00061949 -0.00092583 0.00178462 -0.00130318 1.18377740 0.00145824 0.03231400 -0.00160866 0.00061949 0.00145824 1.19773702 -0.03205986 0.01229079 -0.00092583 0.03231400 -0.03205986 1.16707148 # Ratio to renormalize= 1.000000032041 rho-rho_expected=-0.000002146743 :SUM : SUM OF EIGENVALUES = -92.007421719 :XSUM : SUM OF EIGENVALUES = -92.011851275 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.537642157 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.974543391 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.574950041 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.842647768 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.278626373 # Tr(Sigma*G)/2= 69.7492960084 # Tr(Sigma*G)/2-Phidc= -70.5293303644 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4340379303 # Tr(log(-Gimp))= -26.9839499368 # Eimpurity= -94.1310341728 69.7492960084 :XEORB -4.73581485321 :EORB -10.3676212466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535350030 Ry :2S 001: 2S -59.468966797 Ry :2PP001: 2P* -51.170226026 Ry :2P 001: 2P -50.252883878 Ry :3S 001: 3S -6.128494487 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.229320127 0.000000000 0.000000000 739.229320127 :1S 002: 1S -860.276575540 Ry :2S 002: 2S -108.409610524 Ry :2PP002: 2P* -96.766106651 Ry :2P 002: 2P -94.078831281 Ry :3S 002: 3S -13.166735555 Ry :3PP002: 3P* -9.255725150 Ry :3P 002: 3P -8.886686045 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071170386 Ry :2S 003: 2S -25.192810829 Ry :2PP003: 2P* -19.948056076 Ry :2P 003: 2P -19.735485269 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909792 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.516276 0.000000 14883.359795 14889.876071 :RTO002: 2 39.815835 0.000000 34991.543497 35031.359331 :RTO003: 3 46.725644 0.000000 5093.991480 5140.717124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7729790 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811157 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685604 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7764567 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685457 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240935 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001331 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000209 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0001331 for atom 1 spin 1) 0.0000626 :BIG check (qbig,qrms,qtot) 0.444D-04 0.603D-04 0.626D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.443585455537647E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19187 DISTAN 0.221D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.128D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.506D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.730D-01 0.200D+00 0.755D+00 0.730D-01 :DIRM : MEMORY 3/8 RESCALE 5.059 RED 0.917 PRED 0.988 NEXT 0.132 :INFO : DMIXM and Projections 0.730D-01 0.132D+00 :DIRP : |BROYD|= 0.606D-03 |PRATT|= 0.479D-04 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.247D-02 |PRATT|= 0.196D-03 ANGLE= 0.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7765424 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685599 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241000 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72693800 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.565 0.000 0.000 -224.565 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.565 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.564897205 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE856:856. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30418E+00 :EFG001: EFG = 0.79684 *10**21 V / m**2 V20 TOT/SRF= 0.69008 -0.04359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39842 0.00000 0.00000 -0.39842 0.00000 0.00000 0.00000 -0.39842 0.00000 0.00000 -0.39842 0.00000 0.00000 0.00000 0.79684 0.00000 0.00000 0.79684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11527E+00 :EFG002: EFG = -1.93844 *10**21 V / m**2 V20 TOT/SRF= -1.67874 0.00570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96922 0.00000 0.00000 0.96922 0.00000 0.00000 0.00000 0.96922 0.00000 0.00000 0.96922 0.00000 0.00000 0.00000 -1.93844 0.00000 0.00000 -1.93844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36236E+00 :EFG003: EFG = -1.12464 *10**21 V / m**2 V20 TOT/SRF= -0.97397 -0.03394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56232 0.00000 0.00000 0.56232 0.00000 0.00000 0.00000 0.56232 0.00000 0.00000 0.56232 0.00000 0.00000 0.00000 -1.12464 0.00000 0.00000 -1.12464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 962.791865072 0.000000000 0.000000000 -962.791865072 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200820E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200820E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484620E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484620E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948997E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948997E-02 :DEN : DENSITY INTEGRAL = -6463.79618494 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11855 -0.11855 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84053 -0.84053 :VZERO:v0,v0c,v0x -0.72024 -0.11855 -0.60170 v5,v5c,v5x -0.72024 -0.11855 -0.60170 :VZERY:v0,v0c,v0x -1.54036 -0.84053 -0.69983 v5,v5c,v5x -1.54036 -0.84053 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6402 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1767 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 131 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6392681 -3.6392681 -3.6324875 -3.6324875 -3.6269893 :EIG00006: -3.6254977 -2.1736409 -2.1734905 -2.1730866 -2.1730866 :EIG00011: -2.1730182 -2.1730182 -2.1724764 -2.1724483 -2.1719626 :EIG00016: -2.1719010 -1.8279933 -0.6219596 -0.6102172 -0.6102172 :EIG00021: -0.4977132 -0.3871101 0.0140473 0.0580104 0.0913619 :EIG00026: 0.0913619 0.1040276 0.1880974 0.1880974 0.2286176 :EIG00031: 0.2512030 0.2604774 0.3054339 0.3361475 0.3361475 :EIG00036: 0.5064389 0.5573380 0.5573380 0.6214676 0.6779226 :EIG00041: 0.7198500 0.7770537 0.7859979 0.8964796 0.8964796 :EIG00046: 0.9782929 1.0163178 1.1124042 1.1124042 1.1409820 :EIG00051: 1.1766235 1.1766235 1.2379939 1.2586345 1.3678916 :EIG00056: 1.3678916 1.3715684 1.3807116 1.4344975 1.6628229 :EIG00061: 1.6970649 1.7313284 1.7445866 1.7445866 1.8019270 :EIG00066: 1.8019270 1.8130886 1.8489154 1.9446028 1.9446028 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41750 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4704 6.0502 0.0291 2.1338 4.3366 0.0000 1.2712 1.1744 1.2088 2.3958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5879 0.0926 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3983 0.1105 5.9576 0.2111 0.0225 0.1495 :VZZ001: EFG INSIDE SPHERE 1 = 0.871463 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769401 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559410.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1033 1.5396 0.1156 0.0526 0.1868 0.0089 0.2107 :VZZ002: EFG INSIDE SPHERE 2 = -1.956710 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724103 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0727 0.1138 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.085302 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06295306 1 5 9.20356030 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422973 0.02234245 0.00160582 0.00178799 0.01228776 0.02234245 1.22010456 0.00062183 0.00130277 0.00092719 0.00160582 0.00062183 1.19848112 -0.00145387 0.03206079 0.00178799 0.00130277 -0.00145387 1.18309426 0.03233135 0.01228776 0.00092719 0.03206079 0.03233135 1.16704338 :NCOR 6.06291522 2 5 9.20350417 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422365 -0.02235279 0.00178262 -0.00160771 0.01229106 -0.02235279 1.22010183 -0.00130323 0.00061943 -0.00092593 0.00178262 -0.00130323 1.18378857 0.00145819 0.03231578 -0.00160771 0.00061943 0.00145819 1.19775170 -0.03205923 0.01229106 -0.00092593 0.03231578 -0.03205923 1.16704946 # Ratio to renormalize= 1.000000032463 rho-rho_expected=-0.000002175012 :SUM : SUM OF EIGENVALUES = -92.007271885 :XSUM : SUM OF EIGENVALUES = -92.011701350 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.537484690 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.974373467 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.574812573 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.842499438 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.278626373 # Tr(Sigma*G)/2= 69.7492960084 # Tr(Sigma*G)/2-Phidc= -70.5293303644 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4340379303 # Tr(log(-Gimp))= -26.9839499368 # Eimpurity= -94.1310341728 69.7492960084 :XEORB -4.73581485321 :EORB -10.3676212466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535276561 Ry :2S 001: 2S -59.468922365 Ry :2PP001: 2P* -51.170177365 Ry :2P 001: 2P -50.252835602 Ry :3S 001: 3S -6.128493706 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.678188852 0.000000000 0.000000000 738.678188852 :1S 002: 1S -860.276581370 Ry :2S 002: 2S -108.409614240 Ry :2PP002: 2P* -96.766110794 Ry :2P 002: 2P -94.078835366 Ry :3S 002: 3S -13.166732087 Ry :3PP002: 3P* -9.255721593 Ry :3P 002: 3P -8.886682341 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071175059 Ry :2S 003: 2S -25.192814263 Ry :2PP003: 2P* -19.948059641 Ry :2P 003: 2P -19.735488826 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909792 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.516302 0.000000 14883.358897 14889.875199 :RTO002: 2 39.815618 0.000000 34991.543723 35031.359341 :RTO003: 3 46.725651 0.000000 5093.991494 5140.717145 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7729810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811308 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685433 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241025 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7765424 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685599 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241000 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000376 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000181 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000016 :DIS : CHARGE DISTANCE ( 0.0000376 for atom 1 spin 1) 0.0000226 :BIG check (qbig,qrms,qtot) 0.125D-04 0.187D-04 0.226D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.975285352160876E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.628D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.146D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.422D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.146D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 4/8 RESCALE 4.223 RED 0.126 PRED 0.132 NEXT 0.898 :INFO : DMIXM and Projections 0.111D+00 0.898D+00 :DIRP : |BROYD|= 0.176D-04 |PRATT|= 0.173D-04 ANGLE= 5.6 DEGREES :DIRB : |BROYD|= 0.387D-04 |PRATT|= 0.373D-04 ANGLE= 13.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7765438 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811198 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685582 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241003 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72694286 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.114 0.000 0.000 -224.114 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.114 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.113676220 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE857:857. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30418E+00 :EFG001: EFG = 0.79677 *10**21 V / m**2 V20 TOT/SRF= 0.69003 -0.04360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39839 0.00000 0.00000 -0.39839 0.00000 0.00000 0.00000 -0.39839 0.00000 0.00000 -0.39839 0.00000 0.00000 0.00000 0.79677 0.00000 0.00000 0.79677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11527E+00 :EFG002: EFG = -1.93841 *10**21 V / m**2 V20 TOT/SRF= -1.67872 0.00570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96921 0.00000 0.00000 0.96921 0.00000 0.00000 0.00000 0.96921 0.00000 0.00000 0.96921 0.00000 0.00000 0.00000 -1.93841 0.00000 0.00000 -1.93841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36236E+00 :EFG003: EFG = -1.12466 *10**21 V / m**2 V20 TOT/SRF= -0.97398 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56233 0.00000 0.00000 0.56233 0.00000 0.00000 0.00000 0.56233 0.00000 0.00000 0.56233 0.00000 0.00000 0.00000 -1.12466 0.00000 0.00000 -1.12466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 962.921220932 0.000000000 0.000000000 -962.921220932 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200845E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200845E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484694E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484694E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948996E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948996E-02 :DEN : DENSITY INTEGRAL = -6463.79606905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11854 -0.11854 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84053 -0.84053 :VZERO:v0,v0c,v0x -0.72024 -0.11854 -0.60170 v5,v5c,v5x -0.72024 -0.11854 -0.60170 :VZERY:v0,v0c,v0x -1.54036 -0.84053 -0.69983 v5,v5c,v5x -1.54036 -0.84053 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6402 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1767 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 130 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6392698 -3.6392698 -3.6324893 -3.6324893 -3.6269904 :EIG00006: -3.6254988 -2.1736419 -2.1734916 -2.1730878 -2.1730878 :EIG00011: -2.1730194 -2.1730194 -2.1724775 -2.1724494 -2.1719638 :EIG00016: -2.1719022 -1.8279911 -0.6219577 -0.6102149 -0.6102149 :EIG00021: -0.4977150 -0.3871114 0.0140465 0.0580087 0.0913603 :EIG00026: 0.0913603 0.1040254 0.1880957 0.1880957 0.2286164 :EIG00031: 0.2512027 0.2604754 0.3054320 0.3361460 0.3361460 :EIG00036: 0.5064384 0.5573374 0.5573374 0.6214673 0.6779239 :EIG00041: 0.7198487 0.7770526 0.7859987 0.8964797 0.8964797 :EIG00046: 0.9782932 1.0163200 1.1124046 1.1124046 1.1409821 :EIG00051: 1.1766233 1.1766233 1.2379937 1.2586351 1.3678914 :EIG00056: 1.3678914 1.3715685 1.3807109 1.4344964 1.6628223 :EIG00061: 1.6970637 1.7313298 1.7445863 1.7445863 1.8019268 :EIG00066: 1.8019268 1.8130889 1.8489158 1.9446030 1.9446030 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41750 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982041 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4704 6.0502 0.0291 2.1338 4.3366 0.0000 1.2712 1.1744 1.2088 2.3958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5879 0.0926 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3983 0.1105 5.9576 0.2111 0.0225 0.1495 :VZZ001: EFG INSIDE SPHERE 1 = 0.871617 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559410.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1033 1.5395 0.1156 0.0526 0.1868 0.0089 0.2107 :VZZ002: EFG INSIDE SPHERE 2 = -1.956622 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724101 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0727 0.1137 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.085280 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06295857 1 5 9.20356893 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422866 0.02234247 0.00160601 0.00178852 0.01228759 0.02234247 1.22010534 0.00062184 0.00130277 0.00092717 0.00160601 0.00062184 1.19848220 -0.00145383 0.03206109 0.00178852 0.00130277 -0.00145383 1.18309559 0.03233100 0.01228759 0.00092717 0.03206109 0.03233100 1.16704678 :NCOR 6.06292073 2 5 9.20351280 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422257 -0.02235282 0.00178315 -0.00160789 0.01229089 -0.02235282 1.22010261 -0.00130323 0.00061945 -0.00092591 0.00178315 -0.00130323 1.18378990 0.00145815 0.03231543 -0.00160789 0.00061945 0.00145815 1.19775278 -0.03205952 0.01229089 -0.00092591 0.03231543 -0.03205952 1.16705287 # Ratio to renormalize= 1.000000032327 rho-rho_expected=-0.000002165887 :SUM : SUM OF EIGENVALUES = -92.007335573 :XSUM : SUM OF EIGENVALUES = -92.011765076 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.537541424 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.974434639 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.574871861 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.842561221 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.278626373 # Tr(Sigma*G)/2= 69.7492960084 # Tr(Sigma*G)/2-Phidc= -70.5293303644 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4340379303 # Tr(log(-Gimp))= -26.9839499368 # Eimpurity= -94.1310341728 69.7492960084 :XEORB -4.73581485321 :EORB -10.3676212466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535279776 Ry :2S 001: 2S -59.468924364 Ry :2PP001: 2P* -51.170179520 Ry :2P 001: 2P -50.252837742 Ry :3S 001: 3S -6.128495201 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.754178354 0.000000000 0.000000000 738.754178354 :1S 002: 1S -860.276581578 Ry :2S 002: 2S -108.409614641 Ry :2PP002: 2P* -96.766111151 Ry :2P 002: 2P -94.078835729 Ry :3S 002: 3S -13.166733186 Ry :3PP002: 3P* -9.255722693 Ry :3P 002: 3P -8.886683452 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071172858 Ry :2S 003: 2S -25.192812075 Ry :2PP003: 2P* -19.948057452 Ry :2P 003: 2P -19.735486637 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909792 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.516313 0.000000 14883.358912 14889.875225 :RTO002: 2 39.815646 0.000000 34991.543704 35031.359350 :RTO003: 3 46.725645 0.000000 5093.991494 5140.717139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7729686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811392 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685419 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7765438 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811198 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685582 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241003 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000357 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000154 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000015 :DIS : CHARGE DISTANCE ( 0.0000357 for atom 1 spin 1) 0.0000208 :BIG check (qbig,qrms,qtot) 0.119D-04 0.174D-04 0.208D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.317195556486635E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.513D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.140D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.394D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.120D+00 0.200D+00 0.180D+00 0.120D+00 :DIRM : MEMORY 5/8 RESCALE 3.939 RED 0.931 PRED 0.898 NEXT 0.555 :INFO : DMIXM and Projections 0.120D+00 0.555D+00 :DIRP : |BROYD|= 0.573D-04 |PRATT|= 0.142D-04 ANGLE= 1.6 DEGREES :DIRB : |BROYD|= 0.142D-03 |PRATT|= 0.367D-04 ANGLE= 5.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.120 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7765425 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811276 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685509 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241006 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72694578 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.167 0.000 0.000 -224.167 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.167 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.167042578 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE858:858. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30417E+00 :EFG001: EFG = 0.79662 *10**21 V / m**2 V20 TOT/SRF= 0.68990 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39831 0.00000 0.00000 -0.39831 0.00000 0.00000 0.00000 -0.39831 0.00000 0.00000 -0.39831 0.00000 0.00000 0.00000 0.79662 0.00000 0.00000 0.79662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11527E+00 :EFG002: EFG = -1.93831 *10**21 V / m**2 V20 TOT/SRF= -1.67863 0.00570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96916 0.00000 0.00000 0.96916 0.00000 0.00000 0.00000 0.96916 0.00000 0.00000 0.96916 0.00000 0.00000 0.00000 -1.93831 0.00000 0.00000 -1.93831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36236E+00 :EFG003: EFG = -1.12470 *10**21 V / m**2 V20 TOT/SRF= -0.97402 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 -1.12470 0.00000 0.00000 -1.12470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.303578514 0.000000000 0.000000000 -963.303578514 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200921E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200921E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484958E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484958E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948991E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948991E-02 :DEN : DENSITY INTEGRAL = -6463.79591905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11854 -0.11854 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84053 -0.84053 :VZERO:v0,v0c,v0x -0.72023 -0.11854 -0.60170 v5,v5c,v5x -0.72023 -0.11854 -0.60170 :VZERY:v0,v0c,v0x -1.54036 -0.84053 -0.69983 v5,v5c,v5x -1.54036 -0.84053 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6402 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1767 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 132 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6392693 -3.6392693 -3.6324888 -3.6324888 -3.6269881 :EIG00006: -3.6254965 -2.1736459 -2.1734955 -2.1730919 -2.1730919 :EIG00011: -2.1730235 -2.1730235 -2.1724815 -2.1724533 -2.1719680 :EIG00016: -2.1719064 -1.8279865 -0.6219539 -0.6102101 -0.6102101 :EIG00021: -0.4977198 -0.3871152 0.0140457 0.0580065 0.0913591 :EIG00026: 0.0913591 0.1040237 0.1880945 0.1880945 0.2286175 :EIG00031: 0.2512047 0.2604748 0.3054316 0.3361439 0.3361439 :EIG00036: 0.5064374 0.5573370 0.5573370 0.6214661 0.6779270 :EIG00041: 0.7198465 0.7770512 0.7860006 0.8964799 0.8964799 :EIG00046: 0.9782942 1.0163249 1.1124054 1.1124054 1.1409823 :EIG00051: 1.1766228 1.1766228 1.2379932 1.2586360 1.3678914 :EIG00056: 1.3678914 1.3715694 1.3807088 1.4344941 1.6628208 :EIG00061: 1.6970611 1.7313332 1.7445854 1.7445854 1.8019262 :EIG00066: 1.8019262 1.8130897 1.8489166 1.9446034 1.9446034 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41750 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4704 6.0502 0.0291 2.1338 4.3366 0.0000 1.2712 1.1744 1.2088 2.3958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5879 0.0926 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3983 0.1105 5.9576 0.2111 0.0225 0.1495 :VZZ001: EFG INSIDE SPHERE 1 = 0.872139 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559410.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1318 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1033 1.5396 0.1156 0.0526 0.1868 0.0089 0.2107 :VZZ002: EFG INSIDE SPHERE 2 = -1.956499 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0727 0.1137 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.085226 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06294278 1 5 9.20354541 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422069 0.02234251 0.00160640 0.00178938 0.01228743 0.02234251 1.22010420 0.00062189 0.00130274 0.00092713 0.00160640 0.00062189 1.19847641 -0.00145367 0.03206140 0.00178938 0.00130274 -0.00145367 1.18309070 0.03233052 0.01228743 0.00092713 0.03206140 0.03233052 1.16705078 :NCOR 6.06290493 2 5 9.20348927 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421460 -0.02235286 0.00178402 -0.00160829 0.01229072 -0.02235286 1.22010147 -0.00130320 0.00061950 -0.00092588 0.00178402 -0.00130320 1.18378501 0.00145799 0.03231496 -0.00160829 0.00061950 0.00145799 1.19774699 -0.03205983 0.01229072 -0.00092588 0.03231496 -0.03205983 1.16705686 # Ratio to renormalize= 1.000000032449 rho-rho_expected=-0.000002174057 :SUM : SUM OF EIGENVALUES = -92.007408844 :XSUM : SUM OF EIGENVALUES = -92.011838398 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.537616492 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.974518743 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.574936146 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.842634784 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.278626373 # Tr(Sigma*G)/2= 69.7492960084 # Tr(Sigma*G)/2-Phidc= -70.5293303644 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4340379303 # Tr(log(-Gimp))= -26.9839499368 # Eimpurity= -94.1310341728 69.7492960084 :XEORB -4.73581485321 :EORB -10.3676212466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535284645 Ry :2S 001: 2S -59.468924400 Ry :2PP001: 2P* -51.170180167 Ry :2P 001: 2P -50.252838335 Ry :3S 001: 3S -6.128493795 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.981349820 0.000000000 0.000000000 738.981349820 :1S 002: 1S -860.276582596 Ry :2S 002: 2S -108.409616269 Ry :2PP002: 2P* -96.766112630 Ry :2P 002: 2P -94.078837228 Ry :3S 002: 3S -13.166737240 Ry :3PP002: 3P* -9.255726751 Ry :3P 002: 3P -8.886687551 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071168653 Ry :2S 003: 2S -25.192807816 Ry :2PP003: 2P* -19.948053202 Ry :2P 003: 2P -19.735482386 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909792 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.516330 0.000000 14883.358955 14889.875284 :RTO002: 2 39.815753 0.000000 34991.543638 35031.359391 :RTO003: 3 46.725637 0.000000 5093.991495 5140.717132 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7729714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685514 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7765425 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811276 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685509 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241006 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000036 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0000245 for atom 1 spin 1) 0.0000116 :BIG check (qbig,qrms,qtot) 0.817D-05 0.111D-04 0.116D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.999494981379469E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.134D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.765D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.400D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.232D+00 0.200D+00 0.250D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 4.001 RED 0.514 PRED 0.555 NEXT 0.400 :INFO : DMIXM and Projections 0.200D+00 0.400D+00 :DIRP : |BROYD|= 0.180D-04 |PRATT|= 0.630D-05 ANGLE= 16.9 DEGREES :DIRB : |BROYD|= 0.626D-04 |PRATT|= 0.317D-04 ANGLE= 26.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7765402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811301 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685499 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240998 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72694168 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.322 0.000 0.000 -224.322 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.322 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.322228694 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE859:859. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30417E+00 :EFG001: EFG = 0.79674 *10**21 V / m**2 V20 TOT/SRF= 0.69000 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39837 0.00000 0.00000 -0.39837 0.00000 0.00000 0.00000 -0.39837 0.00000 0.00000 -0.39837 0.00000 0.00000 0.00000 0.79674 0.00000 0.00000 0.79674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11527E+00 :EFG002: EFG = -1.93819 *10**21 V / m**2 V20 TOT/SRF= -1.67852 0.00570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96910 0.00000 0.00000 0.96910 0.00000 0.00000 0.00000 0.96910 0.00000 0.00000 0.96910 0.00000 0.00000 0.00000 -1.93819 0.00000 0.00000 -1.93819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36236E+00 :EFG003: EFG = -1.12471 *10**21 V / m**2 V20 TOT/SRF= -0.97403 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 -1.12471 0.00000 0.00000 -1.12471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.311293769 0.000000000 0.000000000 -963.311293769 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200965E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200965E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4485068E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4485068E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948984E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948984E-02 :DEN : DENSITY INTEGRAL = -6463.79585317 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11854 -0.11854 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84053 -0.84053 :VZERO:v0,v0c,v0x -0.72024 -0.11854 -0.60170 v5,v5c,v5x -0.72024 -0.11854 -0.60170 :VZERY:v0,v0c,v0x -1.54036 -0.84053 -0.69983 v5,v5c,v5x -1.54036 -0.84053 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6402 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1767 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 131 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6392690 -3.6392690 -3.6324885 -3.6324885 -3.6269880 :EIG00006: -3.6254964 -2.1736453 -2.1734949 -2.1730914 -2.1730914 :EIG00011: -2.1730230 -2.1730230 -2.1724809 -2.1724528 -2.1719675 :EIG00016: -2.1719059 -1.8279883 -0.6219554 -0.6102118 -0.6102118 :EIG00021: -0.4977192 -0.3871149 0.0140460 0.0580071 0.0913598 :EIG00026: 0.0913598 0.1040245 0.1880950 0.1880950 0.2286180 :EIG00031: 0.2512048 0.2604754 0.3054321 0.3361445 0.3361445 :EIG00036: 0.5064374 0.5573371 0.5573371 0.6214661 0.6779263 :EIG00041: 0.7198470 0.7770518 0.7859999 0.8964797 0.8964797 :EIG00046: 0.9782941 1.0163234 1.1124049 1.1124049 1.1409821 :EIG00051: 1.1766227 1.1766227 1.2379932 1.2586353 1.3678915 :EIG00056: 1.3678915 1.3715694 1.3807093 1.4344945 1.6628211 :EIG00061: 1.6970615 1.7313322 1.7445854 1.7445854 1.8019261 :EIG00066: 1.8019261 1.8130896 1.8489163 1.9446033 1.9446033 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41750 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4704 6.0502 0.0291 2.1338 4.3366 0.0000 1.2712 1.1744 1.2088 2.3958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5879 0.0926 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3983 0.1105 5.9576 0.2111 0.0225 0.1495 :VZZ001: EFG INSIDE SPHERE 1 = 0.872099 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769410 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559410.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1318 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1033 1.5396 0.1156 0.0526 0.1868 0.0089 0.2107 :VZZ002: EFG INSIDE SPHERE 2 = -1.956553 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0727 0.1137 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.085241 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06294125 1 5 9.20354300 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422072 0.02234251 0.00160635 0.00178922 0.01228752 0.02234251 1.22010450 0.00062188 0.00130274 0.00092714 0.00160635 0.00062188 1.19847604 -0.00145369 0.03206127 0.00178922 0.00130274 -0.00145369 1.18309025 0.03233066 0.01228752 0.00092714 0.03206127 0.03233066 1.16704973 :NCOR 6.06290341 2 5 9.20348687 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421464 -0.02235285 0.00178385 -0.00160823 0.01229081 -0.02235285 1.22010177 -0.00130319 0.00061949 -0.00092588 0.00178385 -0.00130319 1.18378456 0.00145800 0.03231509 -0.00160823 0.00061949 0.00145800 1.19774662 -0.03205970 0.01229081 -0.00092588 0.03231509 -0.03205970 1.16705582 # Ratio to renormalize= 1.000000032269 rho-rho_expected=-0.000002162044 :SUM : SUM OF EIGENVALUES = -92.007395921 :XSUM : SUM OF EIGENVALUES = -92.011825461 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.537606894 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.974505952 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.574926402 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.842622880 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.278626373 # Tr(Sigma*G)/2= 69.7492960084 # Tr(Sigma*G)/2-Phidc= -70.5293303644 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4340379303 # Tr(log(-Gimp))= -26.9839499368 # Eimpurity= -94.1310341728 69.7492960084 :XEORB -4.73581485321 :EORB -10.3676212466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535290907 Ry :2S 001: 2S -59.468928199 Ry :2PP001: 2P* -51.170184333 Ry :2P 001: 2P -50.252842468 Ry :3S 001: 3S -6.128493683 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.989961874 0.000000000 0.000000000 738.989961874 :1S 002: 1S -860.276581189 Ry :2S 002: 2S -108.409615016 Ry :2PP002: 2P* -96.766111340 Ry :2P 002: 2P -94.078835942 Ry :3S 002: 3S -13.166736712 Ry :3PP002: 3P* -9.255726229 Ry :3P 002: 3P -8.886687043 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071170992 Ry :2S 003: 2S -25.192810046 Ry :2PP003: 2P* -19.948055445 Ry :2P 003: 2P -19.735484628 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909792 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.516318 0.000000 14883.359042 14889.875360 :RTO002: 2 39.815750 0.000000 34991.543617 35031.359367 :RTO003: 3 46.725645 0.000000 5093.991496 5140.717141 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7729743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685526 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7765402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811301 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685499 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240998 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000119 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000016 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000006 :DIS : CHARGE DISTANCE ( 0.0000119 for atom 1 spin 1) 0.0000055 :BIG check (qbig,qrms,qtot) 0.397D-05 0.538D-05 0.552D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.367000430569085E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.522D-05 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.383D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.410D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.400D+00 0.200D+00 0.495D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.096 RED 0.496 PRED 0.400 NEXT 0.202 :INFO : DMIXM and Projections 0.200D+00 0.202D+00 :DIRP : |BROYD|= 0.657D-05 |PRATT|= 0.251D-05 ANGLE= 29.6 DEGREES :DIRB : |BROYD|= 0.241D-04 |PRATT|= 0.157D-04 ANGLE= 34.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7765396 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685501 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240995 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72694064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.321 0.000 0.000 -224.321 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.321 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.321331895 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE860:860. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30417E+00 :EFG001: EFG = 0.79681 *10**21 V / m**2 V20 TOT/SRF= 0.69006 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39841 0.00000 0.00000 -0.39841 0.00000 0.00000 0.00000 -0.39841 0.00000 0.00000 -0.39841 0.00000 0.00000 0.00000 0.79681 0.00000 0.00000 0.79681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11527E+00 :EFG002: EFG = -1.93815 *10**21 V / m**2 V20 TOT/SRF= -1.67849 0.00570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96907 0.00000 0.00000 0.96907 0.00000 0.00000 0.00000 0.96907 0.00000 0.00000 0.96907 0.00000 0.00000 0.00000 -1.93815 0.00000 0.00000 -1.93815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36236E+00 :EFG003: EFG = -1.12471 *10**21 V / m**2 V20 TOT/SRF= -0.97403 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56236 0.00000 0.00000 0.56236 0.00000 0.00000 0.00000 0.56236 0.00000 0.00000 0.56236 0.00000 0.00000 0.00000 -1.12471 0.00000 0.00000 -1.12471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.310847285 0.000000000 0.000000000 -963.310847285 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200985E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200985E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4485108E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4485108E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948981E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948981E-02 :DEN : DENSITY INTEGRAL = -6463.79579426 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11854 -0.11854 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84053 -0.84053 :VZERO:v0,v0c,v0x -0.72024 -0.11854 -0.60170 v5,v5c,v5x -0.72024 -0.11854 -0.60170 :VZERY:v0,v0c,v0x -1.54036 -0.84053 -0.69983 v5,v5c,v5x -1.54036 -0.84053 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6402 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1767 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 148 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6530 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 146 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6392699 -3.6392699 -3.6324893 -3.6324893 -3.6269890 :EIG00006: -3.6254974 -2.1736448 -2.1734945 -2.1730910 -2.1730910 :EIG00011: -2.1730226 -2.1730226 -2.1724804 -2.1724523 -2.1719671 :EIG00016: -2.1719055 -1.8279888 -0.6219558 -0.6102123 -0.6102123 :EIG00021: -0.4977189 -0.3871147 0.0140459 0.0580069 0.0913594 :EIG00026: 0.0913594 0.1040241 0.1880947 0.1880947 0.2286173 :EIG00031: 0.2512043 0.2604748 0.3054314 0.3361444 0.3361444 :EIG00036: 0.5064374 0.5573369 0.5573369 0.6214662 0.6779261 :EIG00041: 0.7198469 0.7770518 0.7859997 0.8964796 0.8964796 :EIG00046: 0.9782940 1.0163230 1.1124048 1.1124048 1.1409820 :EIG00051: 1.1766227 1.1766227 1.2379931 1.2586351 1.3678915 :EIG00056: 1.3678915 1.3715693 1.3807095 1.4344945 1.6628212 :EIG00061: 1.6970615 1.7313319 1.7445854 1.7445854 1.8019261 :EIG00066: 1.8019261 1.8130895 1.8489162 1.9446033 1.9446033 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980997 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4706 6.0490 0.0291 2.1339 4.3367 0.0000 1.2701 1.1734 1.2091 2.3964 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5879 0.0926 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3984 0.1105 5.9564 0.2112 0.0225 0.1495 :VZZ001: EFG INSIDE SPHERE 1 = 0.875471 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769788 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1885 1.559810.0101 0.0092 0.5278 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1318 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1033 1.5399 0.1156 0.0526 0.1868 0.0089 0.2107 :VZZ002: EFG INSIDE SPHERE 2 = -1.955645 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724154 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1176 0.0728 0.1138 0.0565 0.1855 0.0034 0.1703 :VZZ003: EFG INSIDE SPHERE 3 = -1.085007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06166303 1 5 9.21011799 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29308643 0.02242072 0.00161880 0.00177440 0.01228447 0.02242072 1.22041689 0.00063012 0.00130390 0.00092463 0.00161880 0.00063012 1.19879235 -0.00156435 0.03177261 0.00177440 0.00130390 -0.00156435 1.18330501 0.03227003 0.01228447 0.00092463 0.03177261 0.03227003 1.16606234 :NCOR 6.06165523 2 5 9.21010681 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29308871 -0.02245502 0.00177634 -0.00161805 0.01228427 -0.02245502 1.22041842 -0.00129831 0.00062586 -0.00092633 0.00177634 -0.00129831 1.18418929 0.00156148 0.03226899 -0.00161805 0.00062586 0.00156148 1.19790425 -0.03176386 0.01228427 -0.00092633 0.03226899 -0.03176386 1.16605456 # Ratio to renormalize= 1.000000032695 rho-rho_expected=-0.000002190568 :SUM : SUM OF EIGENVALUES = -92.006887347 :XSUM : SUM OF EIGENVALUES = -92.011326698 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.535866204 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.972906508 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.574286394 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.843294236 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.286653291 # Tr(Sigma*G)/2= 69.7559456436 # Tr(Sigma*G)/2-Phidc= -70.5307076473 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4287710484 # Tr(log(-Gimp))= -26.9751189322 # Eimpurity= -94.1480141755 69.7559456436 :XEORB -4.7354277445 :EORB -10.3678237035 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535294417 Ry :2S 001: 2S -59.468930902 Ry :2PP001: 2P* -51.170187165 Ry :2P 001: 2P -50.252845288 Ry :3S 001: 3S -6.128494643 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.990999197 0.000000000 0.000000000 738.990999197 :1S 002: 1S -860.276580638 Ry :2S 002: 2S -108.409614467 Ry :2PP002: 2P* -96.766110790 Ry :2P 002: 2P -94.078835392 Ry :3S 002: 3S -13.166736248 Ry :3PP002: 3P* -9.255725769 Ry :3P 002: 3P -8.886686585 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071171453 Ry :2S 003: 2S -25.192810549 Ry :2PP003: 2P* -19.948055944 Ry :2P 003: 2P -19.735485128 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909792 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.516703 0.000000 14883.359080 14889.875783 :RTO002: 2 39.816157 0.000000 34991.543614 35031.359771 :RTO003: 3 46.725858 0.000000 5093.991496 5140.717354 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742276 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9800950 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689301 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241538 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7765396 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685501 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240995 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012688 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002408 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000318 :DIS : CHARGE DISTANCE ( 0.0012688 for atom 1 spin 1) 0.0006102 :BIG check (qbig,qrms,qtot) 0.423D-03 0.578D-03 0.610D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.363832035327735E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.522D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.500D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7765710 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811044 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685596 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241009 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72662476 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.320 0.000 0.000 -224.320 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.320 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.319848088 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE861:861. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30416E+00 :EFG001: EFG = 0.79689 *10**21 V / m**2 V20 TOT/SRF= 0.69013 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39845 0.00000 0.00000 -0.39845 0.00000 0.00000 0.00000 -0.39845 0.00000 0.00000 -0.39845 0.00000 0.00000 0.00000 0.79689 0.00000 0.00000 0.79689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11527E+00 :EFG002: EFG = -1.93813 *10**21 V / m**2 V20 TOT/SRF= -1.67847 0.00570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96906 0.00000 0.00000 0.96906 0.00000 0.00000 0.00000 0.96906 0.00000 0.00000 0.96906 0.00000 0.00000 0.00000 -1.93813 0.00000 0.00000 -1.93813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36237E+00 :EFG003: EFG = -1.12470 *10**21 V / m**2 V20 TOT/SRF= -0.97402 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 -1.12470 0.00000 0.00000 -1.12470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.528325539 0.000000000 0.000000000 -963.528325539 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200963E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200963E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4485024E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4485024E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948991E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948991E-02 :DEN : DENSITY INTEGRAL = -6463.79405271 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11853 -0.11853 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84053 -0.84053 :VZERO:v0,v0c,v0x -0.72023 -0.11853 -0.60170 v5,v5c,v5x -0.72023 -0.11853 -0.60170 :VZERY:v0,v0c,v0x -1.54036 -0.84053 -0.69983 v5,v5c,v5x -1.54036 -0.84053 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6402 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1767 E(BOTTOM)= -0.060 E(TOP)= 0.414 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 146 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 146 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6393106 -3.6393106 -3.6325302 -3.6325302 -3.6270296 :EIG00006: -3.6255381 -2.1736393 -2.1734889 -2.1730855 -2.1730855 :EIG00011: -2.1730171 -2.1730171 -2.1724749 -2.1724467 -2.1719616 :EIG00016: -2.1719000 -1.8279790 -0.6219470 -0.6102024 -0.6102024 :EIG00021: -0.4977229 -0.3871163 0.0140359 0.0579863 0.0913351 :EIG00026: 0.0913351 0.1039915 0.1880703 0.1880703 0.2285846 :EIG00031: 0.2511844 0.2604376 0.3053933 0.3361286 0.3361286 :EIG00036: 0.5064324 0.5573279 0.5573279 0.6214664 0.6779316 :EIG00041: 0.7198350 0.7770399 0.7860022 0.8964796 0.8964796 :EIG00046: 0.9782932 1.0163326 1.1124069 1.1124069 1.1409838 :EIG00051: 1.1766222 1.1766222 1.2379919 1.2586375 1.3678881 :EIG00056: 1.3678881 1.3715675 1.3807087 1.4344873 1.6628195 :EIG00061: 1.6970555 1.7313372 1.7445840 1.7445840 1.8019258 :EIG00066: 1.8019258 1.8130908 1.8489177 1.9446050 1.9446050 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4248 6.4706 6.0492 0.0291 2.1339 4.3367 0.0000 1.2701 1.1735 1.2092 2.3965 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5879 0.0926 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3984 0.1105 5.9566 0.2111 0.0225 0.1495 :VZZ001: EFG INSIDE SPHERE 1 = 0.875049 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769696 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1885 1.559710.0101 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0199 -0.4742 9.9575 -2.1728 0.0003 -2.1317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1033 1.5398 0.1156 0.0526 0.1868 0.0089 0.2106 :VZZ002: EFG INSIDE SPHERE 2 = -1.954797 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1176 0.0728 0.1138 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.084939 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06188677 1 5 9.21046024 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29311955 0.02242094 0.00161991 0.00177945 0.01228219 0.02242094 1.22044130 0.00063014 0.00130411 0.00092462 0.00161991 0.00063014 1.19885336 -0.00156474 0.03177641 0.00177945 0.00130411 -0.00156474 1.18336520 0.03226604 0.01228219 0.00092462 0.03177641 0.03226604 1.16610737 :NCOR 6.06187896 2 5 9.21044905 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29312182 -0.02245525 0.00178139 -0.00161916 0.01228199 -0.02245525 1.22044282 -0.00129852 0.00062588 -0.00092632 0.00178139 -0.00129852 1.18424951 0.00156187 0.03226500 -0.00161916 0.00062588 0.00156187 1.19796522 -0.03176765 0.01228199 -0.00092632 0.03226500 -0.03176765 1.16609959 # Ratio to renormalize= 1.000000032950 rho-rho_expected=-0.000002207638 :SUM : SUM OF EIGENVALUES = -92.007734608 :XSUM : SUM OF EIGENVALUES = -92.012174254 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.536560660 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.973624772 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.575110142 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.844100963 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.286653291 # Tr(Sigma*G)/2= 69.7559456436 # Tr(Sigma*G)/2-Phidc= -70.5307076473 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4287710484 # Tr(log(-Gimp))= -26.9751189322 # Eimpurity= -94.1480141755 69.7559456436 :XEORB -4.7354277445 :EORB -10.3678237035 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535352941 Ry :2S 001: 2S -59.468987938 Ry :2PP001: 2P* -51.170244623 Ry :2P 001: 2P -50.252902705 Ry :3S 001: 3S -6.128536693 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.110235312 0.000000000 0.000000000 739.110235312 :1S 002: 1S -860.276573074 Ry :2S 002: 2S -108.409607567 Ry :2PP002: 2P* -96.766103786 Ry :2P 002: 2P -94.078828402 Ry :3S 002: 3S -13.166730465 Ry :3PP002: 3P* -9.255720012 Ry :3P 002: 3P -8.886680855 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071161049 Ry :2S 003: 2S -25.192800324 Ry :2PP003: 2P* -19.948045699 Ry :2P 003: 2P -19.735474884 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909794 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.516788 0.000000 14883.359416 14889.876204 :RTO002: 2 39.816034 0.000000 34991.543572 35031.359605 :RTO003: 3 46.725797 0.000000 5093.991493 5140.717290 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688382 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7765710 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9811044 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685596 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241009 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009142 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001752 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000209 :DIS : CHARGE DISTANCE ( 0.0009142 for atom 1 spin 1) 0.0004399 :BIG check (qbig,qrms,qtot) 0.305D-03 0.416D-03 0.440D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.435567008349276E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19181 DISTAN 0.434D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.385D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.564D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.323D-01 0.200D+00 0.205D+00 0.323D-01 :DIRM : MEMORY 1/8 RESCALE 5.639 RED 0.773 PRED 1.000 NEXT 0.487 :INFO : DMIXM and Projections 0.323D-01 0.487D+00 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.465D-04 ANGLE= 2.0 DEGREES :DIRB : |BROYD|= 0.746D-03 |PRATT|= 0.257D-03 ANGLE= 1.9 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7766591 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9810331 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685853 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72671356 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.418 0.000 0.000 -224.418 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.418 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.418090227 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE862:862. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30413E+00 :EFG001: EFG = 0.79715 *10**21 V / m**2 V20 TOT/SRF= 0.69035 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39857 0.00000 0.00000 -0.39857 0.00000 0.00000 0.00000 -0.39857 0.00000 0.00000 -0.39857 0.00000 0.00000 0.00000 0.79715 0.00000 0.00000 0.79715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11528E+00 :EFG002: EFG = -1.93794 *10**21 V / m**2 V20 TOT/SRF= -1.67830 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96897 0.00000 0.00000 0.96897 0.00000 0.00000 0.00000 0.96897 0.00000 0.00000 0.96897 0.00000 0.00000 0.00000 -1.93794 0.00000 0.00000 -1.93794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36240E+00 :EFG003: EFG = -1.12466 *10**21 V / m**2 V20 TOT/SRF= -0.97398 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56233 0.00000 0.00000 0.56233 0.00000 0.00000 0.00000 0.56233 0.00000 0.00000 0.56233 0.00000 0.00000 0.00000 -1.12466 0.00000 0.00000 -1.12466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.078586906 0.000000000 0.000000000 -964.078586906 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200867E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200867E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484751E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484751E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949019E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949019E-02 :DEN : DENSITY INTEGRAL = -6463.78944234 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11850 -0.11850 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84054 -0.84054 :VZERO:v0,v0c,v0x -0.72020 -0.11850 -0.60170 v5,v5c,v5x -0.72020 -0.11850 -0.60170 :VZERY:v0,v0c,v0x -1.54037 -0.84054 -0.69983 v5,v5c,v5x -1.54037 -0.84054 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6403 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1766 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 148 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6394191 -3.6394191 -3.6326390 -3.6326390 -3.6271381 :EIG00006: -3.6256466 -2.1736243 -2.1734739 -2.1730706 -2.1730706 :EIG00011: -2.1730022 -2.1730022 -2.1724598 -2.1724316 -2.1719467 :EIG00016: -2.1718851 -1.8279536 -0.6219240 -0.6101765 -0.6101765 :EIG00021: -0.4977330 -0.3871203 0.0140092 0.0579315 0.0912705 :EIG00026: 0.0912705 0.1039050 0.1880055 0.1880055 0.2284969 :EIG00031: 0.2511312 0.2603387 0.3052920 0.3360868 0.3360868 :EIG00036: 0.5064191 0.5573039 0.5573039 0.6214674 0.6779459 :EIG00041: 0.7198037 0.7770083 0.7860089 0.8964794 0.8964794 :EIG00046: 0.9782908 1.0163577 1.1124122 1.1124122 1.1409882 :EIG00051: 1.1766210 1.1766210 1.2379885 1.2586437 1.3678794 :EIG00056: 1.3678794 1.3715624 1.3807072 1.4344686 1.6628153 :EIG00061: 1.6970398 1.7313506 1.7445803 1.7445803 1.8019249 :EIG00066: 1.8019249 1.8130943 1.8489214 1.9446095 1.9446095 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41752 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4706 6.0499 0.0291 2.1339 4.3367 0.0000 1.2702 1.1736 1.2092 2.3968 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0723 -3.5880 0.0926 -0.4312 0.0066 -0.6614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0822 0.3983 0.1105 5.9573 0.2111 0.0225 0.1494 :VZZ001: EFG INSIDE SPHERE 1 = 0.873842 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0201 -0.4684 9.9575 -2.1728 0.0003 -2.1300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1033 1.5394 0.1156 0.0526 0.1867 0.0089 0.2106 :VZZ002: EFG INSIDE SPHERE 2 = -1.952592 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724094 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3948 0.0002 -0.4279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0727 0.1137 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.084769 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06248467 1 5 9.21137474 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29320969 0.02242150 0.00162283 0.00179275 0.01227619 0.02242150 1.22050592 0.00063019 0.00130467 0.00092460 0.00162283 0.00063019 1.19901610 -0.00156581 0.03178648 0.00179275 0.00130467 -0.00156581 1.18352573 0.03225545 0.01227619 0.00092460 0.03178648 0.03225545 1.16622723 :NCOR 6.06247684 2 5 9.21136352 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29321195 -0.02245581 0.00179469 -0.00162208 0.01227599 -0.02245581 1.22050745 -0.00129908 0.00062593 -0.00092630 0.00179469 -0.00129908 1.18441015 0.00156294 0.03225440 -0.00162208 0.00062593 0.00156294 1.19812785 -0.03177771 0.01227599 -0.00092630 0.03225440 -0.03177771 1.16621945 # Ratio to renormalize= 1.000000032852 rho-rho_expected=-0.000002201063 :SUM : SUM OF EIGENVALUES = -92.009991469 :XSUM : SUM OF EIGENVALUES = -92.014431907 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.538409764 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975536796 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.577304875 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.846249595 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.286653291 # Tr(Sigma*G)/2= 69.7559456436 # Tr(Sigma*G)/2-Phidc= -70.5307076473 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4287710484 # Tr(log(-Gimp))= -26.9751189322 # Eimpurity= -94.1480141755 69.7559456436 :XEORB -4.7354277445 :EORB -10.3678237035 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535506118 Ry :2S 001: 2S -59.469138362 Ry :2PP001: 2P* -51.170395999 Ry :2P 001: 2P -50.253053985 Ry :3S 001: 3S -6.128648813 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.411439313 0.000000000 0.000000000 739.411439313 :1S 002: 1S -860.276553126 Ry :2S 002: 2S -108.409589324 Ry :2PP002: 2P* -96.766085282 Ry :2P 002: 2P -94.078809933 Ry :3S 002: 3S -13.166714917 Ry :3PP002: 3P* -9.255704530 Ry :3P 002: 3P -8.886665439 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071134154 Ry :2S 003: 2S -25.192773841 Ry :2PP003: 2P* -19.948019168 Ry :2P 003: 2P -19.735448356 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909798 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517014 0.000000 14883.360280 14889.877293 :RTO002: 2 39.815697 0.000000 34991.543466 35031.359162 :RTO003: 3 46.725637 0.000000 5093.991488 5140.717124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7732057 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809735 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685926 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7766591 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9810331 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685853 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001500 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000196 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000076 :DIS : CHARGE DISTANCE ( 0.0001500 for atom 1 spin 1) 0.0000694 :BIG check (qbig,qrms,qtot) 0.500D-04 0.677D-04 0.694D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.894163570057378E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19183 DISTAN 0.279D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.179D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.527D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.647D-01 0.200D+00 0.103D+00 0.647D-01 :DIRM : MEMORY 2/8 RESCALE 5.268 RED 0.470 PRED 0.487 NEXT 0.973 :INFO : DMIXM and Projections 0.647D-01 0.973D+00 :DIRP : |BROYD|= 0.773D-04 |PRATT|= 0.558D-04 ANGLE= 0.4 DEGREES :DIRB : |BROYD|= 0.334D-03 |PRATT|= 0.241D-03 ANGLE= 0.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7766699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9810273 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685861 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72695077 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.667 0.000 0.000 -224.667 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.667 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.667147593 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE863:863. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30413E+00 :EFG001: EFG = 0.79728 *10**21 V / m**2 V20 TOT/SRF= 0.69047 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39864 0.00000 0.00000 -0.39864 0.00000 0.00000 0.00000 -0.39864 0.00000 0.00000 -0.39864 0.00000 0.00000 0.00000 0.79728 0.00000 0.00000 0.79728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11528E+00 :EFG002: EFG = -1.93760 *10**21 V / m**2 V20 TOT/SRF= -1.67801 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96880 0.00000 0.00000 0.96880 0.00000 0.00000 0.00000 0.96880 0.00000 0.00000 0.96880 0.00000 0.00000 0.00000 -1.93760 0.00000 0.00000 -1.93760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36239E+00 :EFG003: EFG = -1.12462 *10**21 V / m**2 V20 TOT/SRF= -0.97395 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56231 0.00000 0.00000 0.56231 0.00000 0.00000 0.00000 0.56231 0.00000 0.00000 0.56231 0.00000 0.00000 0.00000 -1.12462 0.00000 0.00000 -1.12462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.001031554 0.000000000 0.000000000 -964.001031554 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200766E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200766E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484625E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484625E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949024E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949024E-02 :DEN : DENSITY INTEGRAL = -6463.78955673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11850 -0.11850 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84054 -0.84054 :VZERO:v0,v0c,v0x -0.72020 -0.11850 -0.60170 v5,v5c,v5x -0.72020 -0.11850 -0.60170 :VZERY:v0,v0c,v0x -1.54037 -0.84054 -0.69983 v5,v5c,v5x -1.54037 -0.84054 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6403 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1766 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 138 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6394182 -3.6394182 -3.6326381 -3.6326381 -3.6271380 :EIG00006: -3.6256465 -2.1736239 -2.1734736 -2.1730704 -2.1730704 :EIG00011: -2.1730021 -2.1730021 -2.1724594 -2.1724312 -2.1719466 :EIG00016: -2.1718850 -1.8279553 -0.6219253 -0.6101782 -0.6101782 :EIG00021: -0.4977319 -0.3871196 0.0140092 0.0579322 0.0912713 :EIG00026: 0.0912713 0.1039062 0.1880063 0.1880063 0.2284969 :EIG00031: 0.2511307 0.2603394 0.3052932 0.3360877 0.3360877 :EIG00036: 0.5064192 0.5573045 0.5573045 0.6214678 0.6779451 :EIG00041: 0.7198047 0.7770087 0.7860084 0.8964793 0.8964793 :EIG00046: 0.9782905 1.0163562 1.1124120 1.1124120 1.1409879 :EIG00051: 1.1766210 1.1766210 1.2379886 1.2586431 1.3678798 :EIG00056: 1.3678798 1.3715623 1.3807082 1.4344698 1.6628161 :EIG00061: 1.6970408 1.7313495 1.7445809 1.7445809 1.8019250 :EIG00066: 1.8019250 1.8130942 1.8489212 1.9446094 1.9446094 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41752 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4706 6.0499 0.0291 2.1339 4.3367 0.0000 1.2702 1.1736 1.2092 2.3968 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0723 -3.5880 0.0926 -0.4312 0.0066 -0.6614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0822 0.3983 0.1105 5.9573 0.2111 0.0225 0.1494 :VZZ001: EFG INSIDE SPHERE 1 = 0.873645 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0201 -0.4684 9.9575 -2.1728 0.0003 -2.1300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1033 1.5394 0.1156 0.0526 0.1867 0.0089 0.2106 :VZZ002: EFG INSIDE SPHERE 2 = -1.952756 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724095 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6162 0.0020 -0.3948 0.0002 -0.4279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0727 0.1137 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.084799 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06248433 1 5 9.21137398 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29321386 0.02242139 0.00162265 0.00179228 0.01227633 0.02242139 1.22050419 0.00063016 0.00130467 0.00092460 0.00162265 0.00063016 1.19901527 -0.00156591 0.03178629 0.00179228 0.00130467 -0.00156591 1.18352491 0.03225565 0.01227633 0.00092460 0.03178629 0.03225565 1.16622610 :NCOR 6.06247651 2 5 9.21136277 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29321612 -0.02245571 0.00179422 -0.00162190 0.01227612 -0.02245571 1.22050572 -0.00129908 0.00062591 -0.00092630 0.00179422 -0.00129908 1.18440932 0.00156304 0.03225461 -0.00162190 0.00062591 0.00156304 1.19812701 -0.03177752 0.01227612 -0.00092630 0.03225461 -0.03177752 1.16621833 # Ratio to renormalize= 1.000000032678 rho-rho_expected=-0.000002189411 :SUM : SUM OF EIGENVALUES = -92.009973014 :XSUM : SUM OF EIGENVALUES = -92.014413438 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.538393030 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975518347 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.577288120 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.846231325 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.286653291 # Tr(Sigma*G)/2= 69.7559456436 # Tr(Sigma*G)/2-Phidc= -70.5307076473 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4287710484 # Tr(log(-Gimp))= -26.9751189322 # Eimpurity= -94.1480141755 69.7559456436 :XEORB -4.7354277445 :EORB -10.3678237035 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535497661 Ry :2S 001: 2S -59.469133094 Ry :2PP001: 2P* -51.170390269 Ry :2P 001: 2P -50.253048296 Ry :3S 001: 3S -6.128648157 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.367747184 0.000000000 0.000000000 739.367747184 :1S 002: 1S -860.276553835 Ry :2S 002: 2S -108.409589857 Ry :2PP002: 2P* -96.766085855 Ry :2P 002: 2P -94.078810501 Ry :3S 002: 3S -13.166714714 Ry :3PP002: 3P* -9.255704319 Ry :3P 002: 3P -8.886665212 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071136390 Ry :2S 003: 2S -25.192775917 Ry :2PP003: 2P* -19.948021263 Ry :2P 003: 2P -19.735450450 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909798 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517012 0.000000 14883.360185 14889.877197 :RTO002: 2 39.815680 0.000000 34991.543488 35031.359168 :RTO003: 3 46.725644 0.000000 5093.991490 5140.717134 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7732088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809716 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685925 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7766699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9810273 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685861 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001321 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000160 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000058 :DIS : CHARGE DISTANCE ( 0.0001321 for atom 1 spin 1) 0.0000604 :BIG check (qbig,qrms,qtot) 0.440D-04 0.595D-04 0.604D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.197705174133254E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19183 DISTAN 0.253D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.162D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.511D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.714D-01 0.200D+00 0.106D+01 0.714D-01 :DIRM : MEMORY 3/8 RESCALE 5.109 RED 0.906 PRED 0.973 NEXT 0.094 :INFO : DMIXM and Projections 0.714D-01 0.940D-01 :DIRP : |BROYD|= 0.721D-03 |PRATT|= 0.541D-04 ANGLE= 0.4 DEGREES :DIRB : |BROYD|= 0.320D-02 |PRATT|= 0.241D-03 ANGLE= 0.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7767765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809703 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685938 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240953 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72695027 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.633 0.000 0.000 -224.633 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.633 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.633284370 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE864:864. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30415E+00 :EFG001: EFG = 0.79844 *10**21 V / m**2 V20 TOT/SRF= 0.69147 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39922 0.00000 0.00000 -0.39922 0.00000 0.00000 0.00000 -0.39922 0.00000 0.00000 -0.39922 0.00000 0.00000 0.00000 0.79844 0.00000 0.00000 0.79844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11528E+00 :EFG002: EFG = -1.93446 *10**21 V / m**2 V20 TOT/SRF= -1.67529 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96723 0.00000 0.00000 0.96723 0.00000 0.00000 0.00000 0.96723 0.00000 0.00000 0.96723 0.00000 0.00000 0.00000 -1.93446 0.00000 0.00000 -1.93446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36239E+00 :EFG003: EFG = -1.12429 *10**21 V / m**2 V20 TOT/SRF= -0.97367 -0.03393 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.347322166 0.000000000 0.000000000 -963.347322166 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199785E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199785E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483403E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483403E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949079E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949079E-02 :DEN : DENSITY INTEGRAL = -6463.79045278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11852 -0.11852 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84056 -0.84056 :VZERO:v0,v0c,v0x -0.72022 -0.11852 -0.60170 v5,v5c,v5x -0.72022 -0.11852 -0.60170 :VZERY:v0,v0c,v0x -1.54038 -0.84056 -0.69982 v5,v5c,v5x -1.54038 -0.84056 -0.69982 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6403 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1766 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 137 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6394143 -3.6394143 -3.6326343 -3.6326343 -3.6271410 :EIG00006: -3.6256496 -2.1736204 -2.1734700 -2.1730687 -2.1730687 :EIG00011: -2.1730003 -2.1730003 -2.1724556 -2.1724274 -2.1719455 :EIG00016: -2.1718839 -1.8279684 -0.6219354 -0.6101917 -0.6101917 :EIG00021: -0.4977235 -0.3871130 0.0140082 0.0579358 0.0912760 :EIG00026: 0.0912760 0.1039135 0.1880113 0.1880113 0.2284928 :EIG00031: 0.2511247 0.2603417 0.3053001 0.3360948 0.3360948 :EIG00036: 0.5064193 0.5573085 0.5573085 0.6214716 0.6779386 :EIG00041: 0.7198122 0.7770115 0.7860050 0.8964785 0.8964785 :EIG00046: 0.9782879 1.0163440 1.1124103 1.1124103 1.1409853 :EIG00051: 1.1766209 1.1766209 1.2379891 1.2586382 1.3678827 :EIG00056: 1.3678827 1.3715609 1.3807174 1.4344801 1.6628237 :EIG00061: 1.6970490 1.7313408 1.7445863 1.7445863 1.8019260 :EIG00066: 1.8019260 1.8130936 1.8489194 1.9446086 1.9446086 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41752 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4706 6.0499 0.0291 2.1339 4.3367 0.0000 1.2703 1.1736 1.2092 2.3968 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5880 0.0926 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0822 0.3984 0.1105 5.9573 0.2111 0.0225 0.1494 :VZZ001: EFG INSIDE SPHERE 1 = 0.871911 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0199 -0.4741 9.9575 -2.1728 0.0003 -2.1317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1033 1.5396 0.1156 0.0526 0.1867 0.0089 0.2106 :VZZ002: EFG INSIDE SPHERE 2 = -1.954159 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724102 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0727 0.1137 0.0565 0.1854 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.085063 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06250385 1 5 9.21140167 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29325544 0.02242051 0.00162118 0.00178867 0.01227721 0.02242051 1.22049055 0.00062996 0.00130471 0.00092460 0.00162118 0.00062996 1.19901279 -0.00156680 0.03178504 0.00178867 0.00130471 -0.00156680 1.18352276 0.03225701 0.01227721 0.00092460 0.03178504 0.03225701 1.16622230 :NCOR 6.06249602 2 5 9.21139044 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29325770 -0.02245483 0.00179061 -0.00162043 0.01227700 -0.02245483 1.22049208 -0.00129912 0.00062570 -0.00092630 0.00179061 -0.00129912 1.18440718 0.00156394 0.03225597 -0.00162043 0.00062570 0.00156394 1.19812454 -0.03177627 0.01227700 -0.00092630 0.03225597 -0.03177627 1.16621452 # Ratio to renormalize= 1.000000032469 rho-rho_expected=-0.000002175441 :SUM : SUM OF EIGENVALUES = -92.009903867 :XSUM : SUM OF EIGENVALUES = -92.014344165 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.538322597 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975436699 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.577230063 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.846159185 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.286653291 # Tr(Sigma*G)/2= 69.7559456436 # Tr(Sigma*G)/2-Phidc= -70.5307076473 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4287710484 # Tr(log(-Gimp))= -26.9751189322 # Eimpurity= -94.1480141755 69.7559456436 :XEORB -4.7354277445 :EORB -10.3678237035 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535423917 Ry :2S 001: 2S -59.469088880 Ry :2PP001: 2P* -51.170341783 Ry :2P 001: 2P -50.253000198 Ry :3S 001: 3S -6.128646497 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 738.999980625 0.000000000 0.000000000 738.999980625 :1S 002: 1S -860.276559775 Ry :2S 002: 2S -108.409594338 Ry :2PP002: 2P* -96.766090676 Ry :2P 002: 2P -94.078815276 Ry :3S 002: 3S -13.166712789 Ry :3PP002: 3P* -9.255702314 Ry :3P 002: 3P -8.886663074 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071154178 Ry :2S 003: 2S -25.192792475 Ry :2PP003: 2P* -19.948037966 Ry :2P 003: 2P -19.735467143 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909798 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517011 0.000000 14883.359317 14889.876328 :RTO002: 2 39.815525 0.000000 34991.543682 35031.359207 :RTO003: 3 46.725701 0.000000 5093.991506 5140.717207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7732059 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685824 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7767765 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809703 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685938 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240953 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000169 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DIS : CHARGE DISTANCE ( 0.0000377 for atom 1 spin 1) 0.0000237 :BIG check (qbig,qrms,qtot) 0.126D-04 0.187D-04 0.237D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.656050247877980E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19184 DISTAN 0.416D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.136D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.455D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.143D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 4/8 RESCALE 4.551 RED 0.089 PRED 0.094 NEXT 0.918 :INFO : DMIXM and Projections 0.109D+00 0.918D+00 :DIRP : |BROYD|= 0.123D-04 |PRATT|= 0.121D-04 ANGLE= 3.7 DEGREES :DIRB : |BROYD|= 0.326D-04 |PRATT|= 0.325D-04 ANGLE= 7.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7767766 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809710 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685927 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240960 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72695519 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.347 0.000 0.000 -224.347 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.347 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.347341541 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE865:865. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30415E+00 :EFG001: EFG = 0.79826 *10**21 V / m**2 V20 TOT/SRF= 0.69131 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39913 0.00000 0.00000 -0.39913 0.00000 0.00000 0.00000 -0.39913 0.00000 0.00000 -0.39913 0.00000 0.00000 0.00000 0.79826 0.00000 0.00000 0.79826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11528E+00 :EFG002: EFG = -1.93460 *10**21 V / m**2 V20 TOT/SRF= -1.67541 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96730 0.00000 0.00000 0.96730 0.00000 0.00000 0.00000 0.96730 0.00000 0.00000 0.96730 0.00000 0.00000 0.00000 -1.93460 0.00000 0.00000 -1.93460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36239E+00 :EFG003: EFG = -1.12432 *10**21 V / m**2 V20 TOT/SRF= -0.97369 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56216 0.00000 0.00000 0.56216 0.00000 0.00000 0.00000 0.56216 0.00000 0.00000 0.56216 0.00000 0.00000 0.00000 -1.12432 0.00000 0.00000 -1.12432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.434910709 0.000000000 0.000000000 -963.434910709 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199766E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199766E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483389E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483389E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949084E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949084E-02 :DEN : DENSITY INTEGRAL = -6463.79038889 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11852 -0.11852 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84056 -0.84056 :VZERO:v0,v0c,v0x -0.72021 -0.11852 -0.60170 v5,v5c,v5x -0.72021 -0.11852 -0.60170 :VZERY:v0,v0c,v0x -1.54038 -0.84056 -0.69982 v5,v5c,v5x -1.54038 -0.84056 -0.69982 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6403 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1766 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 145 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6394159 -3.6394159 -3.6326358 -3.6326358 -3.6271417 :EIG00006: -3.6256503 -2.1736211 -2.1734707 -2.1730693 -2.1730693 :EIG00011: -2.1730010 -2.1730010 -2.1724563 -2.1724281 -2.1719461 :EIG00016: -2.1718845 -1.8279660 -0.6219335 -0.6101892 -0.6101892 :EIG00021: -0.4977249 -0.3871140 0.0140077 0.0579344 0.0912748 :EIG00026: 0.0912748 0.1039116 0.1880100 0.1880100 0.2284919 :EIG00031: 0.2511245 0.2603400 0.3052984 0.3360935 0.3360935 :EIG00036: 0.5064190 0.5573080 0.5573080 0.6214714 0.6779398 :EIG00041: 0.7198111 0.7770105 0.7860059 0.8964787 0.8964787 :EIG00046: 0.9782882 1.0163462 1.1124108 1.1124108 1.1409856 :EIG00051: 1.1766209 1.1766209 1.2379890 1.2586389 1.3678826 :EIG00056: 1.3678826 1.3715610 1.3807166 1.4344791 1.6628232 :EIG00061: 1.6970482 1.7313423 1.7445860 1.7445860 1.8019259 :EIG00066: 1.8019259 1.8130939 1.8489198 1.9446088 1.9446088 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41752 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981888 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4706 6.0499 0.0291 2.1339 4.3367 0.0000 1.2703 1.1736 1.2092 2.3968 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1005 -0.4533 6.0722 -3.5880 0.0926 -0.4312 0.0066 -0.6616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0822 0.3984 0.1105 5.9573 0.2111 0.0225 0.1494 :VZZ001: EFG INSIDE SPHERE 1 = 0.872139 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769439 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0199 -0.4741 9.9575 -2.1728 0.0003 -2.1317 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1033 1.5396 0.1156 0.0526 0.1867 0.0089 0.2106 :VZZ002: EFG INSIDE SPHERE 2 = -1.954042 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0019 -0.4002 0.0002 -0.4282 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0727 0.1137 0.0565 0.1854 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.085037 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06250810 1 5 9.21140839 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29325376 0.02242056 0.00162135 0.00178917 0.01227705 0.02242056 1.22049165 0.00062997 0.00130471 0.00092459 0.00162135 0.00062997 1.19901318 -0.00156676 0.03178528 0.00178917 0.00130471 -0.00156676 1.18352342 0.03225666 0.01227705 0.00092459 0.03178528 0.03225666 1.16622610 :NCOR 6.06250027 2 5 9.21139716 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29325602 -0.02245488 0.00179111 -0.00162060 0.01227684 -0.02245488 1.22049318 -0.00129912 0.00062572 -0.00092629 0.00179111 -0.00129912 1.18440783 0.00156389 0.03225562 -0.00162060 0.00062572 0.00156389 1.19812492 -0.03177651 0.01227684 -0.00092629 0.03225562 -0.03177651 1.16621832 # Ratio to renormalize= 1.000000032765 rho-rho_expected=-0.000002195274 :SUM : SUM OF EIGENVALUES = -92.009945439 :XSUM : SUM OF EIGENVALUES = -92.014385757 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.538358692 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975476496 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.577267953 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.846199293 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.286653291 # Tr(Sigma*G)/2= 69.7559456436 # Tr(Sigma*G)/2-Phidc= -70.5307076473 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4287710484 # Tr(log(-Gimp))= -26.9751189322 # Eimpurity= -94.1480141755 69.7559456436 :XEORB -4.7354277445 :EORB -10.3678237035 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535427091 Ry :2S 001: 2S -59.469090760 Ry :2PP001: 2P* -51.170343830 Ry :2P 001: 2P -50.253002231 Ry :3S 001: 3S -6.128647694 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.050418321 0.000000000 0.000000000 739.050418321 :1S 002: 1S -860.276559435 Ry :2S 002: 2S -108.409594219 Ry :2PP002: 2P* -96.766090509 Ry :2P 002: 2P -94.078815116 Ry :3S 002: 3S -13.166713413 Ry :3PP002: 3P* -9.255702940 Ry :3P 002: 3P -8.886663714 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071150806 Ry :2S 003: 2S -25.192789450 Ry :2PP003: 2P* -19.948034902 Ry :2P 003: 2P -19.735464082 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909798 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517020 0.000000 14883.359336 14889.876356 :RTO002: 2 39.815547 0.000000 34991.543660 35031.359207 :RTO003: 3 46.725690 0.000000 5093.991502 5140.717192 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7731967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685812 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7767766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809710 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685927 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000347 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000067 :DIS : CHARGE DISTANCE ( 0.0000347 for atom 1 spin 1) 0.0000207 :BIG check (qbig,qrms,qtot) 0.116D-04 0.168D-04 0.207D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.364930524882718E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19184 DISTAN 0.327D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.125D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.435D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.121D+00 0.200D+00 0.197D+00 0.121D+00 :DIRM : MEMORY 5/8 RESCALE 4.350 RED 0.902 PRED 0.918 NEXT 0.506 :INFO : DMIXM and Projections 0.121D+00 0.506D+00 :DIRP : |BROYD|= 0.404D-04 |PRATT|= 0.101D-04 ANGLE= 1.7 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.323D-04 ANGLE= 4.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7767721 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809774 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685875 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72695750 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.384 0.000 0.000 -224.384 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.384 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.384492388 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE866:866. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30414E+00 :EFG001: EFG = 0.79763 *10**21 V / m**2 V20 TOT/SRF= 0.69077 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39882 0.00000 0.00000 -0.39882 0.00000 0.00000 0.00000 -0.39882 0.00000 0.00000 -0.39882 0.00000 0.00000 0.00000 0.79763 0.00000 0.00000 0.79763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11528E+00 :EFG002: EFG = -1.93509 *10**21 V / m**2 V20 TOT/SRF= -1.67584 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96755 0.00000 0.00000 0.96755 0.00000 0.00000 0.00000 0.96755 0.00000 0.00000 0.96755 0.00000 0.00000 0.00000 -1.93509 0.00000 0.00000 -1.93509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36239E+00 :EFG003: EFG = -1.12441 *10**21 V / m**2 V20 TOT/SRF= -0.97376 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56220 0.00000 0.00000 0.56220 0.00000 0.00000 0.00000 0.56220 0.00000 0.00000 0.56220 0.00000 0.00000 0.00000 -1.12441 0.00000 0.00000 -1.12441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.682849461 0.000000000 0.000000000 -963.682849461 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199696E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199696E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483346E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483346E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949100E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949100E-02 :DEN : DENSITY INTEGRAL = -6463.79036389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11851 -0.11851 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84056 -0.84056 :VZERO:v0,v0c,v0x -0.72021 -0.11851 -0.60170 v5,v5c,v5x -0.72021 -0.11851 -0.60170 :VZERY:v0,v0c,v0x -1.54038 -0.84056 -0.69982 v5,v5c,v5x -1.54038 -0.84056 -0.69982 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6403 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1766 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 145 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6394160 -3.6394160 -3.6326359 -3.6326359 -3.6271390 :EIG00006: -3.6256476 -2.1736239 -2.1734735 -2.1730717 -2.1730717 :EIG00011: -2.1730033 -2.1730033 -2.1724591 -2.1724309 -2.1719483 :EIG00016: -2.1718867 -1.8279599 -0.6219286 -0.6101830 -0.6101830 :EIG00021: -0.4977287 -0.3871170 0.0140075 0.0579326 0.0912738 :EIG00026: 0.0912738 0.1039098 0.1880090 0.1880090 0.2284929 :EIG00031: 0.2511266 0.2603389 0.3052976 0.3360916 0.3360916 :EIG00036: 0.5064186 0.5573075 0.5573075 0.6214706 0.6779426 :EIG00041: 0.7198091 0.7770090 0.7860081 0.8964793 0.8964793 :EIG00046: 0.9782890 1.0163518 1.1124120 1.1124120 1.1409865 :EIG00051: 1.1766210 1.1766210 1.2379888 1.2586407 1.3678825 :EIG00056: 1.3678825 1.3715616 1.3807143 1.4344768 1.6628219 :EIG00061: 1.6970466 1.7313463 1.7445852 1.7445852 1.8019257 :EIG00066: 1.8019257 1.8130947 1.8489210 1.9446094 1.9446094 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41752 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4706 6.0499 0.0291 2.1339 4.3367 0.0000 1.2703 1.1736 1.2092 2.3968 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0723 -3.5880 0.0926 -0.4312 0.0066 -0.6614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0822 0.3983 0.1105 5.9573 0.2111 0.0225 0.1494 :VZZ001: EFG INSIDE SPHERE 1 = 0.872947 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0201 -0.4684 9.9575 -2.1728 0.0003 -2.1300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1033 1.5394 0.1156 0.0526 0.1867 0.0089 0.2106 :VZZ002: EFG INSIDE SPHERE 2 = -1.953757 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724097 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6162 0.0020 -0.3948 0.0002 -0.4279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0727 0.1137 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.084961 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06249496 1 5 9.21138903 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29324421 0.02242072 0.00162178 0.00179015 0.01227682 0.02242072 1.22049260 0.00063002 0.00130467 0.00092455 0.00162178 0.00063002 1.19900696 -0.00156655 0.03178558 0.00179015 0.00130467 -0.00156655 1.18351817 0.03225602 0.01227682 0.00092455 0.03178558 0.03225602 1.16623301 :NCOR 6.06248713 2 5 9.21137780 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29324647 -0.02245503 0.00179209 -0.00162103 0.01227661 -0.02245503 1.22049413 -0.00129908 0.00062577 -0.00092625 0.00179209 -0.00129908 1.18440258 0.00156368 0.03225497 -0.00162103 0.00062577 0.00156368 1.19811871 -0.03177682 0.01227661 -0.00092625 0.03225497 -0.03177682 1.16622524 # Ratio to renormalize= 1.000000032872 rho-rho_expected=-0.000002202443 :SUM : SUM OF EIGENVALUES = -92.009973517 :XSUM : SUM OF EIGENVALUES = -92.014413881 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.538388396 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975514121 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.577288156 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.846227839 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.286653291 # Tr(Sigma*G)/2= 69.7559456436 # Tr(Sigma*G)/2-Phidc= -70.5307076473 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4287710484 # Tr(log(-Gimp))= -26.9751189322 # Eimpurity= -94.1480141755 69.7559456436 :XEORB -4.7354277445 :EORB -10.3678237035 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535433166 Ry :2S 001: 2S -59.469091766 Ry :2PP001: 2P* -51.170345484 Ry :2P 001: 2P -50.253003827 Ry :3S 001: 3S -6.128646609 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.194553077 0.000000000 0.000000000 739.194553077 :1S 002: 1S -860.276558659 Ry :2S 002: 2S -108.409594142 Ry :2PP002: 2P* -96.766090274 Ry :2P 002: 2P -94.078814901 Ry :3S 002: 3S -13.166715869 Ry :3PP002: 3P* -9.255705408 Ry :3P 002: 3P -8.886666226 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071141659 Ry :2S 003: 2S -25.192781380 Ry :2PP003: 2P* -19.948026710 Ry :2P 003: 2P -19.735455898 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909798 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517035 0.000000 14883.359396 14889.876431 :RTO002: 2 39.815630 0.000000 34991.543588 35031.359217 :RTO003: 3 46.725664 0.000000 5093.991488 5140.717152 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7732008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809785 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685884 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7767721 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809774 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685875 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000214 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000021 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000011 :DIS : CHARGE DISTANCE ( 0.0000214 for atom 1 spin 1) 0.0000096 :BIG check (qbig,qrms,qtot) 0.713D-05 0.962D-05 0.963D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.148482363936376E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19183 DISTAN 0.910D-05 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.613D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.441D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.242D+00 0.200D+00 0.226D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 4.409 RED 0.473 PRED 0.506 NEXT 0.443 :INFO : DMIXM and Projections 0.200D+00 0.443D+00 :DIRP : |BROYD|= 0.107D-04 |PRATT|= 0.471D-05 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.449D-04 |PRATT|= 0.253D-04 ANGLE= 25.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7767698 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685871 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72695411 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.488 0.000 0.000 -224.488 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.488 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.488296384 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE867:867. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30414E+00 :EFG001: EFG = 0.79764 *10**21 V / m**2 V20 TOT/SRF= 0.69077 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39882 0.00000 0.00000 -0.39882 0.00000 0.00000 0.00000 -0.39882 0.00000 0.00000 -0.39882 0.00000 0.00000 0.00000 0.79764 0.00000 0.00000 0.79764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11528E+00 :EFG002: EFG = -1.93520 *10**21 V / m**2 V20 TOT/SRF= -1.67593 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96760 0.00000 0.00000 0.96760 0.00000 0.00000 0.00000 0.96760 0.00000 0.00000 0.96760 0.00000 0.00000 0.00000 -1.93520 0.00000 0.00000 -1.93520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36239E+00 :EFG003: EFG = -1.12442 *10**21 V / m**2 V20 TOT/SRF= -0.97378 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56221 0.00000 0.00000 0.56221 0.00000 0.00000 0.00000 0.56221 0.00000 0.00000 0.56221 0.00000 0.00000 0.00000 -1.12442 0.00000 0.00000 -1.12442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.661347964 0.000000000 0.000000000 -963.661347964 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199662E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199662E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483312E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483312E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949104E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949104E-02 :DEN : DENSITY INTEGRAL = -6463.79031810 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11851 -0.11851 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84056 -0.84056 :VZERO:v0,v0c,v0x -0.72021 -0.11851 -0.60170 v5,v5c,v5x -0.72021 -0.11851 -0.60170 :VZERY:v0,v0c,v0x -1.54038 -0.84056 -0.69982 v5,v5c,v5x -1.54038 -0.84056 -0.69982 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6403 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1766 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6394158 -3.6394158 -3.6326357 -3.6326357 -3.6271388 :EIG00006: -3.6256474 -2.1736235 -2.1734731 -2.1730712 -2.1730712 :EIG00011: -2.1730028 -2.1730028 -2.1724587 -2.1724305 -2.1719478 :EIG00016: -2.1718862 -1.8279610 -0.6219296 -0.6101840 -0.6101840 :EIG00021: -0.4977281 -0.3871167 0.0140079 0.0579331 0.0912743 :EIG00026: 0.0912743 0.1039104 0.1880095 0.1880095 0.2284933 :EIG00031: 0.2511266 0.2603393 0.3052979 0.3360921 0.3360921 :EIG00036: 0.5064187 0.5573075 0.5573075 0.6214707 0.6779421 :EIG00041: 0.7198094 0.7770093 0.7860076 0.8964792 0.8964792 :EIG00046: 0.9782889 1.0163509 1.1124117 1.1124117 1.1409865 :EIG00051: 1.1766210 1.1766210 1.2379888 1.2586403 1.3678826 :EIG00056: 1.3678826 1.3715616 1.3807145 1.4344770 1.6628222 :EIG00061: 1.6970471 1.7313457 1.7445852 1.7445852 1.8019258 :EIG00066: 1.8019258 1.8130946 1.8489210 1.9446093 1.9446093 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981037 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4706 6.0490 0.0291 2.1339 4.3367 0.0000 1.2703 1.1740 1.2089 2.3958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0723 -3.5880 0.0926 -0.4312 0.0066 -0.6614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3983 0.1105 5.9564 0.2111 0.0225 0.1494 :VZZ001: EFG INSIDE SPHERE 1 = 0.891383 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5278 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0201 -0.4684 9.9575 -2.1728 0.0003 -2.1300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1139 0.1032 1.5397 0.1155 0.0526 0.1867 0.0089 0.2106 :VZZ002: EFG INSIDE SPHERE 2 = -1.962293 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724139 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8253 5.6030 -0.6162 0.0020 -0.3949 0.0002 -0.4279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0728 0.1137 0.0565 0.1854 0.0034 0.1701 :VZZ003: EFG INSIDE SPHERE 3 = -1.085219 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06129419 1 5 9.22594823 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29321871 0.02240340 0.00159452 0.00172879 0.01231205 0.02240340 1.22011938 0.00061397 0.00128330 0.00092752 0.00159452 0.00061397 1.19810632 -0.00153712 0.03227384 0.00172879 0.00128330 -0.00153712 1.18324201 0.03240248 0.01231205 0.00092752 0.03227384 0.03240248 1.16660776 :NCOR 6.06155853 2 5 9.22635050 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29333021 -0.02231156 0.00171479 -0.00157873 0.01232147 -0.02231156 1.22011777 -0.00130846 0.00061870 -0.00091410 0.00171479 -0.00130846 1.18328940 0.00152590 0.03241955 -0.00157873 0.00061870 0.00152590 1.19819428 -0.03231451 0.01232147 -0.00091410 0.03241955 -0.03231451 1.16662687 # Ratio to renormalize= 1.000000032187 rho-rho_expected=-0.000002156500 :SUM : SUM OF EIGENVALUES = -92.009728358 :XSUM : SUM OF EIGENVALUES = -92.014153733 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.537562451 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.974523255 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.577192929 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.846683638 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.301922975 # Tr(Sigma*G)/2= 69.7754791703 # Tr(Sigma*G)/2-Phidc= -70.5264438045 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4212291448 # Tr(log(-Gimp))= -26.9690703188 # Eimpurity= -94.1592063379 69.7754791703 :XEORB -4.73487342476 :EORB -10.3671969301 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535438567 Ry :2S 001: 2S -59.469094982 Ry :2PP001: 2P* -51.170349022 Ry :2P 001: 2P -50.253007336 Ry :3S 001: 3S -6.128646520 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.183580306 0.000000000 0.000000000 739.183580306 :1S 002: 1S -860.276557625 Ry :2S 002: 2S -108.409593201 Ry :2PP002: 2P* -96.766089310 Ry :2P 002: 2P -94.078813941 Ry :3S 002: 3S -13.166715368 Ry :3PP002: 3P* -9.255704912 Ry :3P 002: 3P -8.886665739 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071142872 Ry :2S 003: 2S -25.192782510 Ry :2PP003: 2P* -19.948027849 Ry :2P 003: 2P -19.735457036 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909798 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517566 0.000000 14883.359470 14889.877035 :RTO002: 2 39.814975 0.000000 34991.543575 35031.358550 :RTO003: 3 46.725775 0.000000 5093.991489 5140.717264 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801348 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241387 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7767698 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685871 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001975 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DIS : CHARGE DISTANCE ( 0.0011340 for atom 1 spin 1) 0.0005372 :BIG check (qbig,qrms,qtot) 0.378D-03 0.515D-03 0.537D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.991293844661982E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19183 DISTAN 0.374D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.419D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7767954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685949 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72609692 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.478 0.000 0.000 -224.478 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.478 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.477767658 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE868:868. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30413E+00 :EFG001: EFG = 0.79809 *10**21 V / m**2 V20 TOT/SRF= 0.69117 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39905 0.00000 0.00000 -0.39905 0.00000 0.00000 0.00000 -0.39905 0.00000 0.00000 -0.39905 0.00000 0.00000 0.00000 0.79809 0.00000 0.00000 0.79809 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11528E+00 :EFG002: EFG = -1.93542 *10**21 V / m**2 V20 TOT/SRF= -1.67612 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96771 0.00000 0.00000 0.96771 0.00000 0.00000 0.00000 0.96771 0.00000 0.00000 0.96771 0.00000 0.00000 0.00000 -1.93542 0.00000 0.00000 -1.93542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36240E+00 :EFG003: EFG = -1.12442 *10**21 V / m**2 V20 TOT/SRF= -0.97378 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56221 0.00000 0.00000 0.56221 0.00000 0.00000 0.00000 0.56221 0.00000 0.00000 0.56221 0.00000 0.00000 0.00000 -1.12442 0.00000 0.00000 -1.12442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.841260359 0.000000000 0.000000000 -963.841260359 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199705E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199705E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483287E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483287E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949107E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949107E-02 :DEN : DENSITY INTEGRAL = -6463.78880458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11850 -0.11850 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84056 -0.84056 :VZERO:v0,v0c,v0x -0.72020 -0.11850 -0.60170 v5,v5c,v5x -0.72020 -0.11850 -0.60170 :VZERY:v0,v0c,v0x -1.54038 -0.84056 -0.69982 v5,v5c,v5x -1.54038 -0.84056 -0.69982 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6404 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1766 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 135 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6394501 -3.6394501 -3.6326701 -3.6326701 -3.6271742 :EIG00006: -3.6256828 -2.1736188 -2.1734685 -2.1730665 -2.1730665 :EIG00011: -2.1729981 -2.1729981 -2.1724540 -2.1724259 -2.1719430 :EIG00016: -2.1718814 -1.8279532 -0.6219226 -0.6101761 -0.6101761 :EIG00021: -0.4977312 -0.3871179 0.0139994 0.0579161 0.0912535 :EIG00026: 0.0912535 0.1038832 0.1879887 0.1879887 0.2284651 :EIG00031: 0.2511095 0.2603084 0.3052659 0.3360786 0.3360786 :EIG00036: 0.5064147 0.5572996 0.5572996 0.6214710 0.6779465 :EIG00041: 0.7197995 0.7769992 0.7860096 0.8964792 0.8964792 :EIG00046: 0.9782880 1.0163586 1.1124133 1.1124133 1.1409880 :EIG00051: 1.1766207 1.1766207 1.2379879 1.2586422 1.3678797 :EIG00056: 1.3678797 1.3715600 1.3807138 1.4344709 1.6628207 :EIG00061: 1.6970421 1.7313498 1.7445839 1.7445839 1.8019255 :EIG00066: 1.8019255 1.8130957 1.8489222 1.9446108 1.9446108 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981241 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4706 6.0492 0.0291 2.1339 4.3367 0.0000 1.2703 1.1740 1.2089 2.3959 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0723 -3.5880 0.0926 -0.4312 0.0066 -0.6614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0823 0.3983 0.1104 5.9566 0.2111 0.0225 0.1494 :VZZ001: EFG INSIDE SPHERE 1 = 0.890656 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769679 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5278 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0201 -0.4684 9.9575 -2.1728 0.0003 -2.1300 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1032 1.5396 0.1155 0.0526 0.1867 0.0089 0.2106 :VZZ002: EFG INSIDE SPHERE 2 = -1.961550 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724125 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3949 0.0002 -0.4279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0728 0.1136 0.0565 0.1854 0.0034 0.1701 :VZZ003: EFG INSIDE SPHERE 3 = -1.085162 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06148561 1 5 9.22624131 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29324895 0.02240363 0.00159540 0.00173291 0.01231013 0.02240363 1.22013886 0.00061398 0.00128349 0.00092753 0.00159540 0.00061398 1.19816085 -0.00153736 0.03227699 0.00173291 0.00128349 -0.00153736 1.18329540 0.03239923 0.01231013 0.00092753 0.03227699 0.03239923 1.16664154 :NCOR 6.06174989 2 5 9.22664349 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29336042 -0.02231181 0.00171892 -0.00157960 0.01231954 -0.02231181 1.22013726 -0.00130865 0.00061872 -0.00091411 0.00171892 -0.00130865 1.18334283 0.00152614 0.03241630 -0.00157960 0.00061872 0.00152614 1.19824874 -0.03231766 0.01231954 -0.00091411 0.03241630 -0.03231766 1.16666065 # Ratio to renormalize= 1.000000032622 rho-rho_expected=-0.000002185701 :SUM : SUM OF EIGENVALUES = -92.010451174 :XSUM : SUM OF EIGENVALUES = -92.014876817 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.538155640 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975135824 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.577896633 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.847371689 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.301922975 # Tr(Sigma*G)/2= 69.7754791703 # Tr(Sigma*G)/2-Phidc= -70.5264438045 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4212291448 # Tr(log(-Gimp))= -26.9690703188 # Eimpurity= -94.1592063379 69.7754791703 :XEORB -4.73487342476 :EORB -10.3671969301 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535489680 Ry :2S 001: 2S -59.469144558 Ry :2PP001: 2P* -51.170399007 Ry :2P 001: 2P -50.253057281 Ry :3S 001: 3S -6.128682405 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.284833901 0.000000000 0.000000000 739.284833901 :1S 002: 1S -860.276551271 Ry :2S 002: 2S -108.409587361 Ry :2PP002: 2P* -96.766083387 Ry :2P 002: 2P -94.078808029 Ry :3S 002: 3S -13.166710466 Ry :3PP002: 3P* -9.255700031 Ry :3P 002: 3P -8.886660881 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071134634 Ry :2S 003: 2S -25.192774389 Ry :2PP003: 2P* -19.948019715 Ry :2P 003: 2P -19.735448902 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909799 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517635 0.000000 14883.359775 14889.877409 :RTO002: 2 39.814869 0.000000 34991.543540 35031.358409 :RTO003: 3 46.725724 0.000000 5093.991488 5140.717212 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803389 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688213 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241248 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7767954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685949 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001418 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0008267 for atom 1 spin 1) 0.0003902 :BIG check (qbig,qrms,qtot) 0.276D-03 0.375D-03 0.390D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.479686103009257E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19184 DISTAN 0.299D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.315D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.612D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.333D-01 0.200D+00 0.313D+00 0.333D-01 :DIRM : MEMORY 1/8 RESCALE 6.123 RED 0.752 PRED 1.000 NEXT 0.319 :INFO : DMIXM and Projections 0.333D-01 0.319D+00 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.358D-04 ANGLE= 2.8 DEGREES :DIRB : |BROYD|= 0.613D-03 |PRATT|= 0.215D-03 ANGLE= 1.5 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7768669 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808999 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686161 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241011 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72617273 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.556 0.000 0.000 -224.556 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.556 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.556426458 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE869:869. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.79982 *10**21 V / m**2 V20 TOT/SRF= 0.69266 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39991 0.00000 0.00000 -0.39991 0.00000 0.00000 0.00000 -0.39991 0.00000 0.00000 -0.39991 0.00000 0.00000 0.00000 0.79982 0.00000 0.00000 0.79982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11529E+00 :EFG002: EFG = -1.93619 *10**21 V / m**2 V20 TOT/SRF= -1.67679 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96809 0.00000 0.00000 0.96809 0.00000 0.00000 0.00000 0.96809 0.00000 0.00000 0.96809 0.00000 0.00000 0.00000 -1.93619 0.00000 0.00000 -1.93619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36242E+00 :EFG003: EFG = -1.12443 *10**21 V / m**2 V20 TOT/SRF= -0.97379 -0.03391 V22 TOT/SRF= 0.00000 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 -1.12443 0.00000 0.00000 -1.12443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.299754506 0.000000000 0.000000000 -964.299754506 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199866E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199866E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483236E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483236E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949113E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949113E-02 :DEN : DENSITY INTEGRAL = -6463.78470180 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11848 -0.11848 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84056 -0.84056 :VZERO:v0,v0c,v0x -0.72018 -0.11848 -0.60170 v5,v5c,v5x -0.72018 -0.11848 -0.60170 :VZERY:v0,v0c,v0x -1.54039 -0.84056 -0.69982 v5,v5c,v5x -1.54039 -0.84056 -0.69982 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6405 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 126 LOCAL ORBITAL :E2_0001: E( 2)= 0.1765 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 131 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6395426 -3.6395426 -3.6327629 -3.6327629 -3.6272712 :EIG00006: -3.6257799 -2.1736062 -2.1734558 -2.1730536 -2.1730536 :EIG00011: -2.1729852 -2.1729852 -2.1724414 -2.1724132 -2.1719299 :EIG00016: -2.1718683 -1.8279332 -0.6219044 -0.6101557 -0.6101557 :EIG00021: -0.4977389 -0.3871207 0.0139767 0.0578707 0.0911972 :EIG00026: 0.0911972 0.1038103 0.1879322 0.1879322 0.2283884 :EIG00031: 0.2510627 0.2602254 0.3051799 0.3360426 0.3360426 :EIG00036: 0.5064040 0.5572783 0.5572783 0.6214717 0.6779579 :EIG00041: 0.7197733 0.7769719 0.7860146 0.8964790 0.8964790 :EIG00046: 0.9782853 1.0163787 1.1124173 1.1124173 1.1409921 :EIG00051: 1.1766198 1.1766198 1.2379855 1.2586472 1.3678721 :EIG00056: 1.3678721 1.3715556 1.3807124 1.4344549 1.6628167 :EIG00061: 1.6970287 1.7313601 1.7445803 1.7445803 1.8019250 :EIG00066: 1.8019250 1.8130983 1.8489255 1.9446147 1.9446147 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41752 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981794 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4706 6.0497 0.0291 2.1339 4.3367 0.0000 1.2704 1.1741 1.2089 2.3962 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0723 -3.5881 0.0926 -0.4312 0.0066 -0.6614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0822 0.3983 0.1104 5.9571 0.2110 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.888211 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769466 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0201 -0.4684 9.9575 -2.1727 0.0003 -2.1299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5394 0.1155 0.0526 0.1866 0.0089 0.2105 :VZZ002: EFG INSIDE SPHERE 2 = -1.959557 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3949 0.0002 -0.4279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0727 0.1136 0.0565 0.1853 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.085019 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06200558 1 5 9.22703714 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29333465 0.02240389 0.00159762 0.00174377 0.01230490 0.02240389 1.22018959 0.00061402 0.00128405 0.00092756 0.00159762 0.00061402 1.19831129 -0.00153794 0.03228551 0.00174377 0.00128405 -0.00153794 1.18344210 0.03239064 0.01230490 0.00092756 0.03228551 0.03239064 1.16672796 :NCOR 6.06226972 2 5 9.22743910 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29344604 -0.02231210 0.00172979 -0.00158183 0.01231431 -0.02231210 1.22018798 -0.00130919 0.00061876 -0.00091415 0.00172979 -0.00130919 1.18348965 0.00152672 0.03240772 -0.00158183 0.00061876 0.00152672 1.19839900 -0.03232617 0.01231431 -0.00091415 0.03240772 -0.03232617 1.16674705 # Ratio to renormalize= 1.000000032281 rho-rho_expected=-0.000002162813 :SUM : SUM OF EIGENVALUES = -92.012408406 :XSUM : SUM OF EIGENVALUES = -92.016834801 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539761838 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.976793390 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.579803250 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.849234523 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.301922975 # Tr(Sigma*G)/2= 69.7754791703 # Tr(Sigma*G)/2-Phidc= -70.5264438045 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4212291448 # Tr(log(-Gimp))= -26.9690703188 # Eimpurity= -94.1592063379 69.7754791703 :XEORB -4.73487342476 :EORB -10.3671969301 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535626912 Ry :2S 001: 2S -59.469278427 Ry :2PP001: 2P* -51.170533882 Ry :2P 001: 2P -50.253192055 Ry :3S 001: 3S -6.128779666 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.546196181 0.000000000 0.000000000 739.546196181 :1S 002: 1S -860.276534374 Ry :2S 002: 2S -108.409571737 Ry :2PP002: 2P* -96.766067559 Ry :2P 002: 2P -94.078792228 Ry :3S 002: 3S -13.166697121 Ry :3PP002: 3P* -9.255686739 Ry :3P 002: 3P -8.886647644 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071113710 Ry :2S 003: 2S -25.192753689 Ry :2PP003: 2P* -19.947998988 Ry :2P 003: 2P -19.735428177 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909803 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517818 0.000000 14883.360590 14889.878408 :RTO002: 2 39.814576 0.000000 34991.543455 35031.358030 :RTO003: 3 46.725591 0.000000 5093.991485 5140.717075 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7733423 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808922 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686086 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7768669 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808999 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686161 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241011 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000918 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000213 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000094 :DIS : CHARGE DISTANCE ( 0.0000918 for atom 1 spin 1) 0.0000471 :BIG check (qbig,qrms,qtot) 0.306D-04 0.422D-04 0.471D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.856315001498163E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19186 DISTAN 0.192D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.919D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.513D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.665D-01 0.200D+00 0.101D+00 0.665D-01 :DIRM : MEMORY 2/8 RESCALE 5.129 RED 0.303 PRED 0.319 NEXT 0.986 :INFO : DMIXM and Projections 0.665D-01 0.986D+00 :DIRP : |BROYD|= 0.453D-04 |PRATT|= 0.386D-04 ANGLE= 0.7 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.130D-03 ANGLE= 1.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7768709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808989 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686156 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72637847 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.754 0.000 0.000 -224.754 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.754 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.753558325 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE870:870. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.80085 *10**21 V / m**2 V20 TOT/SRF= 0.69355 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40042 0.00000 0.00000 -0.40042 0.00000 0.00000 0.00000 -0.40042 0.00000 0.00000 -0.40042 0.00000 0.00000 0.00000 0.80085 0.00000 0.00000 0.80085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11529E+00 :EFG002: EFG = -1.93657 *10**21 V / m**2 V20 TOT/SRF= -1.67712 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96829 0.00000 0.00000 0.96829 0.00000 0.00000 0.00000 0.96829 0.00000 0.00000 0.96829 0.00000 0.00000 0.00000 -1.93657 0.00000 0.00000 -1.93657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36242E+00 :EFG003: EFG = -1.12444 *10**21 V / m**2 V20 TOT/SRF= -0.97379 -0.03391 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.232461403 0.000000000 0.000000000 -964.232461403 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199963E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199963E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483276E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483276E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949104E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949104E-02 :DEN : DENSITY INTEGRAL = -6463.78477266 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11848 -0.11848 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84056 -0.84056 :VZERO:v0,v0c,v0x -0.72018 -0.11848 -0.60170 v5,v5c,v5x -0.72018 -0.11848 -0.60170 :VZERY:v0,v0c,v0x -1.54039 -0.84056 -0.69982 v5,v5c,v5x -1.54039 -0.84056 -0.69982 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6405 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1765 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 132 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6395398 -3.6395398 -3.6327601 -3.6327601 -3.6272717 :EIG00006: -3.6257804 -2.1736063 -2.1734560 -2.1730536 -2.1730536 :EIG00011: -2.1729852 -2.1729852 -2.1724415 -2.1724134 -2.1719298 :EIG00016: -2.1718683 -1.8279359 -0.6219067 -0.6101584 -0.6101584 :EIG00021: -0.4977375 -0.3871197 0.0139773 0.0578731 0.0911983 :EIG00026: 0.0911983 0.1038133 0.1879333 0.1879333 0.2283889 :EIG00031: 0.2510626 0.2602288 0.3051830 0.3360438 0.3360438 :EIG00036: 0.5064047 0.5572786 0.5572786 0.6214720 0.6779566 :EIG00041: 0.7197749 0.7769727 0.7860138 0.8964790 0.8964790 :EIG00046: 0.9782848 1.0163763 1.1124167 1.1124167 1.1409920 :EIG00051: 1.1766200 1.1766200 1.2379860 1.2586465 1.3678724 :EIG00056: 1.3678724 1.3715556 1.3807130 1.4344560 1.6628171 :EIG00061: 1.6970297 1.7313584 1.7445805 1.7445805 1.8019252 :EIG00066: 1.8019252 1.8130980 1.8489254 1.9446145 1.9446145 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41752 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4706 6.0497 0.0291 2.1339 4.3367 0.0000 1.2704 1.1741 1.2089 2.3962 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0723 -3.5881 0.0926 -0.4312 0.0066 -0.6614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0822 0.3983 0.1104 5.9571 0.2110 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.887234 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769469 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0201 -0.4684 9.9575 -2.1727 0.0003 -2.1299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5394 0.1155 0.0526 0.1866 0.0089 0.2105 :VZZ002: EFG INSIDE SPHERE 2 = -1.959635 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724090 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3949 0.0002 -0.4279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0727 0.1136 0.0565 0.1853 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.085044 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06199982 1 5 9.22702762 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29334142 0.02240366 0.00159727 0.00174286 0.01230509 0.02240366 1.22018453 0.00061400 0.00128409 0.00092759 0.00159727 0.00061400 1.19831431 -0.00153781 0.03228533 0.00174286 0.00128409 -0.00153781 1.18344419 0.03239137 0.01230509 0.00092759 0.03228533 0.03239137 1.16671537 :NCOR 6.06226395 2 5 9.22742957 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29345281 -0.02231187 0.00172888 -0.00158148 0.01231450 -0.02231187 1.22018292 -0.00130924 0.00061874 -0.00091418 0.00172888 -0.00130924 1.18349174 0.00152659 0.03240844 -0.00158148 0.00061874 0.00152659 1.19840201 -0.03232599 0.01231450 -0.00091418 0.03240844 -0.03232599 1.16673447 # Ratio to renormalize= 1.000000032281 rho-rho_expected=-0.000002162839 :SUM : SUM OF EIGENVALUES = -92.012371975 :XSUM : SUM OF EIGENVALUES = -92.016798342 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539732122 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.976759983 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.579770481 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.849199143 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.301922975 # Tr(Sigma*G)/2= 69.7754791703 # Tr(Sigma*G)/2-Phidc= -70.5264438045 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4212291448 # Tr(log(-Gimp))= -26.9690703188 # Eimpurity= -94.1592063379 69.7754791703 :XEORB -4.73487342476 :EORB -10.3671969301 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535621552 Ry :2S 001: 2S -59.469274929 Ry :2PP001: 2P* -51.170530132 Ry :2P 001: 2P -50.253188329 Ry :3S 001: 3S -6.128778024 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.515761364 0.000000000 0.000000000 739.515761364 :1S 002: 1S -860.276535386 Ry :2S 002: 2S -108.409572465 Ry :2PP002: 2P* -96.766068333 Ry :2P 002: 2P -94.078792996 Ry :3S 002: 3S -13.166697249 Ry :3PP002: 3P* -9.255686857 Ry :3P 002: 3P -8.886647749 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071117002 Ry :2S 003: 2S -25.192756786 Ry :2PP003: 2P* -19.948002107 Ry :2P 003: 2P -19.735431295 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909803 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517808 0.000000 14883.360549 14889.878358 :RTO002: 2 39.814567 0.000000 34991.543476 35031.358043 :RTO003: 3 46.725601 0.000000 5093.991487 5140.717088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7733525 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808836 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240896 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7768709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808989 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686156 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000826 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0000826 for atom 1 spin 1) 0.0000415 :BIG check (qbig,qrms,qtot) 0.275D-04 0.378D-04 0.415D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.568923642455279E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19186 DISTAN 0.177D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.836D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.478D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.730D-01 0.200D+00 0.343D+00 0.730D-01 :DIRM : MEMORY 3/8 RESCALE 4.776 RED 0.911 PRED 0.986 NEXT 0.291 :INFO : DMIXM and Projections 0.730D-01 0.291D+00 :DIRP : |BROYD|= 0.399D-03 |PRATT|= 0.363D-04 ANGLE= 0.7 DEGREES :DIRB : |BROYD|= 0.143D-02 |PRATT|= 0.129D-03 ANGLE= 1.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7769163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808820 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686138 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72637560 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.717 0.000 0.000 -224.717 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.717 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.716700039 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE871:871. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30413E+00 :EFG001: EFG = 0.80990 *10**21 V / m**2 V20 TOT/SRF= 0.70140 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40495 0.00000 0.00000 -0.40495 0.00000 0.00000 0.00000 -0.40495 0.00000 0.00000 -0.40495 0.00000 0.00000 0.00000 0.80990 0.00000 0.00000 0.80990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11530E+00 :EFG002: EFG = -1.94032 *10**21 V / m**2 V20 TOT/SRF= -1.68037 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97016 0.00000 0.00000 0.97016 0.00000 0.00000 0.00000 0.97016 0.00000 0.00000 0.97016 0.00000 0.00000 0.00000 -1.94032 0.00000 0.00000 -1.94032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36240E+00 :EFG003: EFG = -1.12450 *10**21 V / m**2 V20 TOT/SRF= -0.97385 -0.03393 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.772168183 0.000000000 0.000000000 -963.772168183 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200882E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200882E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483650E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483650E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949024E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949024E-02 :DEN : DENSITY INTEGRAL = -6463.78492257 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11850 -0.11850 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84056 -0.84056 :VZERO:v0,v0c,v0x -0.72020 -0.11850 -0.60170 v5,v5c,v5x -0.72020 -0.11850 -0.60170 :VZERY:v0,v0c,v0x -1.54039 -0.84056 -0.69983 v5,v5c,v5x -1.54039 -0.84056 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6405 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1765 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6395276 -3.6395276 -3.6327479 -3.6327479 -3.6272880 :EIG00006: -3.6257967 -2.1736066 -2.1734562 -2.1730525 -2.1730525 :EIG00011: -2.1729841 -2.1729841 -2.1724419 -2.1724137 -2.1719283 :EIG00016: -2.1718667 -1.8279551 -0.6219226 -0.6101780 -0.6101780 :EIG00021: -0.4977267 -0.3871121 0.0139791 0.0578874 0.0912004 :EIG00026: 0.0912004 0.1038294 0.1879356 0.1879356 0.2283833 :EIG00031: 0.2510561 0.2602467 0.3051980 0.3360493 0.3360493 :EIG00036: 0.5064095 0.5572783 0.5572783 0.6214741 0.6779475 :EIG00041: 0.7197850 0.7769754 0.7860078 0.8964783 0.8964783 :EIG00046: 0.9782800 1.0163593 1.1124123 1.1124123 1.1409917 :EIG00051: 1.1766213 1.1766213 1.2379897 1.2586415 1.3678738 :EIG00056: 1.3678738 1.3715550 1.3807181 1.4344633 1.6628202 :EIG00061: 1.6970357 1.7313461 1.7445816 1.7445816 1.8019268 :EIG00066: 1.8019268 1.8130959 1.8489248 1.9446141 1.9446141 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41752 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981782 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4706 6.0497 0.0291 2.1339 4.3367 0.0000 1.2705 1.1740 1.2089 2.3963 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0723 -3.5881 0.0926 -0.4312 0.0066 -0.6614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0822 0.3983 0.1104 5.9571 0.2110 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.878639 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0745 -0.4097 0.0201 -0.4684 9.9575 -2.1727 0.0003 -2.1298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1032 1.5394 0.1155 0.0526 0.1866 0.0089 0.2105 :VZZ002: EFG INSIDE SPHERE 2 = -1.959999 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724099 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3949 0.0002 -0.4279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0727 0.1136 0.0565 0.1853 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.085231 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06201456 1 5 9.22704427 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29340868 0.02240176 0.00159464 0.00173647 0.01230593 0.02240176 1.22014772 0.00061382 0.00128426 0.00092781 0.00159464 0.00061382 1.19835814 -0.00153670 0.03228493 0.00173647 0.00128426 -0.00153670 1.18348089 0.03239661 0.01230593 0.00092781 0.03228493 0.03239661 1.16661914 :NCOR 6.06227858 2 5 9.22744606 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29351999 -0.02230998 0.00172251 -0.00157885 0.01231533 -0.02230998 1.22014611 -0.00130941 0.00061856 -0.00091440 0.00172251 -0.00130941 1.18352849 0.00152548 0.03241368 -0.00157885 0.00061856 0.00152548 1.19844575 -0.03232560 0.01231533 -0.00091440 0.03241368 -0.03232560 1.16663824 # Ratio to renormalize= 1.000000032292 rho-rho_expected=-0.000002163533 :SUM : SUM OF EIGENVALUES = -92.012313816 :XSUM : SUM OF EIGENVALUES = -92.016740057 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539685620 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.976690898 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.579734779 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.849137843 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.301922975 # Tr(Sigma*G)/2= 69.7754791703 # Tr(Sigma*G)/2-Phidc= -70.5264438045 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4212291448 # Tr(log(-Gimp))= -26.9690703188 # Eimpurity= -94.1592063379 69.7754791703 :XEORB -4.73487342476 :EORB -10.3671969301 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535588460 Ry :2S 001: 2S -59.469258646 Ry :2PP001: 2P* -51.170511621 Ry :2P 001: 2P -50.253170018 Ry :3S 001: 3S -6.128775875 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.326961688 0.000000000 0.000000000 739.326961688 :1S 002: 1S -860.276542428 Ry :2S 002: 2S -108.409577206 Ry :2PP002: 2P* -96.766073444 Ry :2P 002: 2P -94.078798056 Ry :3S 002: 3S -13.166697258 Ry :3PP002: 3P* -9.255686780 Ry :3P 002: 3P -8.886647568 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071141045 Ry :2S 003: 2S -25.192779373 Ry :2PP003: 2P* -19.948024858 Ry :2P 003: 2P -19.735454036 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909804 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517754 0.000000 14883.360245 14889.877999 :RTO002: 2 39.814465 0.000000 34991.543649 35031.358114 :RTO003: 3 46.725665 0.000000 5093.991507 5140.717172 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7733583 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808799 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686072 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240994 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7769163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808820 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686138 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000371 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000135 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000099 :DIS : CHARGE DISTANCE ( 0.0000371 for atom 1 spin 1) 0.0000222 :BIG check (qbig,qrms,qtot) 0.124D-04 0.179D-04 0.222D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.854566288740805E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19182 DISTAN 0.608D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.223D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.443D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.146D+00 0.200D+00 0.114D+00 0.114D+00 :DIRM : MEMORY 4/8 RESCALE 4.432 RED 0.272 PRED 0.291 NEXT 0.878 :INFO : DMIXM and Projections 0.114D+00 0.878D+00 :DIRP : |BROYD|= 0.256D-04 |PRATT|= 0.180D-04 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.737D-04 |PRATT|= 0.544D-04 ANGLE= 25.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7769191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686131 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240927 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72637679 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.445 0.000 0.000 -224.445 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.445 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.445206495 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE872:872. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30413E+00 :EFG001: EFG = 0.80929 *10**21 V / m**2 V20 TOT/SRF= 0.70087 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40465 0.00000 0.00000 -0.40465 0.00000 0.00000 0.00000 -0.40465 0.00000 0.00000 -0.40465 0.00000 0.00000 0.00000 0.80929 0.00000 0.00000 0.80929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11530E+00 :EFG002: EFG = -1.94056 *10**21 V / m**2 V20 TOT/SRF= -1.68058 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97028 0.00000 0.00000 0.97028 0.00000 0.00000 0.00000 0.97028 0.00000 0.00000 0.97028 0.00000 0.00000 0.00000 -1.94056 0.00000 0.00000 -1.94056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36240E+00 :EFG003: EFG = -1.12453 *10**21 V / m**2 V20 TOT/SRF= -0.97387 -0.03392 V22 TOT/SRF= 0.00000 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 -1.12453 0.00000 0.00000 -1.12453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.897433158 0.000000000 0.000000000 -963.897433158 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200933E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200933E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483687E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483687E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949024E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949024E-02 :DEN : DENSITY INTEGRAL = -6463.78490549 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11849 -0.11849 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84056 -0.84056 :VZERO:v0,v0c,v0x -0.72019 -0.11849 -0.60170 v5,v5c,v5x -0.72019 -0.11849 -0.60170 :VZERY:v0,v0c,v0x -1.54039 -0.84056 -0.69983 v5,v5c,v5x -1.54039 -0.84056 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6405 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1765 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6395304 -3.6395304 -3.6327507 -3.6327507 -3.6272883 :EIG00006: -3.6257970 -2.1736071 -2.1734568 -2.1730530 -2.1730530 :EIG00011: -2.1729846 -2.1729846 -2.1724425 -2.1724143 -2.1719288 :EIG00016: -2.1718672 -1.8279519 -0.6219199 -0.6101747 -0.6101747 :EIG00021: -0.4977285 -0.3871133 0.0139783 0.0578849 0.0911987 :EIG00026: 0.0911987 0.1038258 0.1879338 0.1879338 0.2283824 :EIG00031: 0.2510562 0.2602434 0.3051946 0.3360476 0.3360476 :EIG00036: 0.5064090 0.5572780 0.5572780 0.6214739 0.6779494 :EIG00041: 0.7197834 0.7769742 0.7860091 0.8964784 0.8964784 :EIG00046: 0.9782807 1.0163623 1.1124130 1.1124130 1.1409922 :EIG00051: 1.1766212 1.1766212 1.2379897 1.2586426 1.3678736 :EIG00056: 1.3678736 1.3715553 1.3807174 1.4344620 1.6628198 :EIG00061: 1.6970344 1.7313483 1.7445815 1.7445815 1.8019267 :EIG00066: 1.8019267 1.8130964 1.8489254 1.9446144 1.9446144 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41752 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981795 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4706 6.0497 0.0291 2.1339 4.3367 0.0000 1.2705 1.1740 1.2089 2.3963 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0723 -3.5881 0.0926 -0.4312 0.0066 -0.6614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0822 0.3983 0.1104 5.9571 0.2110 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.879325 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769461 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0201 -0.4684 9.9575 -2.1727 0.0003 -2.1298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1032 1.5394 0.1155 0.0526 0.1866 0.0089 0.2105 :VZZ002: EFG INSIDE SPHERE 2 = -1.959849 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724097 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3949 0.0002 -0.4279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0727 0.1136 0.0565 0.1853 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.085203 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06202355 1 5 9.22705864 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29340323 0.02240195 0.00159501 0.00173747 0.01230567 0.02240195 1.22015200 0.00061385 0.00128425 0.00092779 0.00159501 0.00061385 1.19835790 -0.00153677 0.03228528 0.00173747 0.00128425 -0.00153677 1.18348125 0.03239591 0.01230567 0.00092779 0.03228528 0.03239591 1.16662917 :NCOR 6.06228758 2 5 9.22746044 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29351455 -0.02231017 0.00172351 -0.00157922 0.01231507 -0.02231017 1.22015039 -0.00130939 0.00061859 -0.00091438 0.00172351 -0.00130939 1.18352885 0.00152555 0.03241297 -0.00157922 0.00061859 0.00152555 1.19844552 -0.03232595 0.01231507 -0.00091438 0.03241297 -0.03232595 1.16664827 # Ratio to renormalize= 1.000000032121 rho-rho_expected=-0.000002152121 :SUM : SUM OF EIGENVALUES = -92.012371818 :XSUM : SUM OF EIGENVALUES = -92.016798111 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539732581 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.976743998 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.579786694 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.849193631 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.301922975 # Tr(Sigma*G)/2= 69.7754791703 # Tr(Sigma*G)/2-Phidc= -70.5264438045 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4212291448 # Tr(log(-Gimp))= -26.9690703188 # Eimpurity= -94.1592063379 69.7754791703 :XEORB -4.73487342476 :EORB -10.3671969301 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535587637 Ry :2S 001: 2S -59.469258358 Ry :2PP001: 2P* -51.170511232 Ry :2P 001: 2P -50.253169638 Ry :3S 001: 3S -6.128777752 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.401940433 0.000000000 0.000000000 739.401940433 :1S 002: 1S -860.276542163 Ry :2S 002: 2S -108.409577095 Ry :2PP002: 2P* -96.766073296 Ry :2P 002: 2P -94.078797912 Ry :3S 002: 3S -13.166697755 Ry :3PP002: 3P* -9.255687280 Ry :3P 002: 3P -8.886648078 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071136785 Ry :2S 003: 2S -25.192775489 Ry :2PP003: 2P* -19.948020932 Ry :2P 003: 2P -19.735450112 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909804 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517773 0.000000 14883.360202 14889.877975 :RTO002: 2 39.814483 0.000000 34991.543632 35031.358115 :RTO003: 3 46.725651 0.000000 5093.991502 5140.717153 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7733424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808929 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686032 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7769191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686131 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240927 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000112 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0000385 for atom 1 spin 1) 0.0000212 :BIG check (qbig,qrms,qtot) 0.128D-04 0.180D-04 0.212D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.074084417204218E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19181 DISTAN 0.463D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.193D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.430D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.133D+00 0.200D+00 0.306D+00 0.133D+00 :DIRM : MEMORY 5/8 RESCALE 4.303 RED 0.856 PRED 0.878 NEXT 0.327 :INFO : DMIXM and Projections 0.133D+00 0.327D+00 :DIRP : |BROYD|= 0.638D-04 |PRATT|= 0.156D-04 ANGLE= 12.4 DEGREES :DIRB : |BROYD|= 0.194D-03 |PRATT|= 0.543D-04 ANGLE= 22.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7769203 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240944 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72638116 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.495 0.000 0.000 -224.495 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.495 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.495492725 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE873:873. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30412E+00 :EFG001: EFG = 0.80744 *10**21 V / m**2 V20 TOT/SRF= 0.69926 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40372 0.00000 0.00000 -0.40372 0.00000 0.00000 0.00000 -0.40372 0.00000 0.00000 -0.40372 0.00000 0.00000 0.00000 0.80744 0.00000 0.00000 0.80744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11529E+00 :EFG002: EFG = -1.94113 *10**21 V / m**2 V20 TOT/SRF= -1.68107 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97057 0.00000 0.00000 0.97057 0.00000 0.00000 0.00000 0.97057 0.00000 0.00000 0.97057 0.00000 0.00000 0.00000 -1.94113 0.00000 0.00000 -1.94113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36241E+00 :EFG003: EFG = -1.12459 *10**21 V / m**2 V20 TOT/SRF= -0.97392 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56230 0.00000 0.00000 0.56230 0.00000 0.00000 0.00000 0.56230 0.00000 0.00000 0.56230 0.00000 0.00000 0.00000 -1.12459 0.00000 0.00000 -1.12459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.158780313 0.000000000 0.000000000 -964.158780313 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201064E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201064E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483797E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483797E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949024E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949024E-02 :DEN : DENSITY INTEGRAL = -6463.78515134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11849 -0.11849 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84056 -0.84056 :VZERO:v0,v0c,v0x -0.72019 -0.11849 -0.60170 v5,v5c,v5x -0.72019 -0.11849 -0.60170 :VZERY:v0,v0c,v0x -1.54039 -0.84056 -0.69983 v5,v5c,v5x -1.54039 -0.84056 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6405 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1765 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6395308 -3.6395308 -3.6327511 -3.6327511 -3.6272816 :EIG00006: -3.6257903 -2.1736091 -2.1734587 -2.1730549 -2.1730549 :EIG00011: -2.1729865 -2.1729865 -2.1724445 -2.1724163 -2.1719307 :EIG00016: -2.1718691 -1.8279460 -0.6219148 -0.6101688 -0.6101688 :EIG00021: -0.4977322 -0.3871157 0.0139781 0.0578819 0.0911987 :EIG00026: 0.0911987 0.1038222 0.1879339 0.1879339 0.2283861 :EIG00031: 0.2510600 0.2602412 0.3051924 0.3360463 0.3360463 :EIG00036: 0.5064085 0.5572789 0.5572789 0.6214733 0.6779529 :EIG00041: 0.7197815 0.7769738 0.7860117 0.8964786 0.8964786 :EIG00046: 0.9782825 1.0163677 1.1124143 1.1124143 1.1409929 :EIG00051: 1.1766211 1.1766211 1.2379896 1.2586449 1.3678736 :EIG00056: 1.3678736 1.3715562 1.3807159 1.4344601 1.6628190 :EIG00061: 1.6970323 1.7313525 1.7445815 1.7445815 1.8019263 :EIG00066: 1.8019263 1.8130975 1.8489266 1.9446148 1.9446148 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41752 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981786 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4706 6.0497 0.0291 2.1339 4.3367 0.0000 1.2705 1.1740 1.2089 2.3963 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0723 -3.5881 0.0926 -0.4312 0.0066 -0.6614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0822 0.3983 0.1104 5.9571 0.2110 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.881395 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769467 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0201 -0.4684 9.9575 -2.1727 0.0003 -2.1299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1032 1.5394 0.1155 0.0526 0.1866 0.0089 0.2105 :VZZ002: EFG INSIDE SPHERE 2 = -1.959635 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724095 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3949 0.0002 -0.4279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0727 0.1136 0.0565 0.1853 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.085153 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06200771 1 5 9.22703598 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29338187 0.02240246 0.00159576 0.00173920 0.01230544 0.02240246 1.22016039 0.00061391 0.00128417 0.00092772 0.00159576 0.00061391 1.19834537 -0.00153696 0.03228545 0.00173920 0.00128417 -0.00153696 1.18347056 0.03239474 0.01230544 0.00092772 0.03228545 0.03239474 1.16664953 :NCOR 6.06227177 2 5 9.22743783 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29349322 -0.02231068 0.00172524 -0.00157997 0.01231484 -0.02231068 1.22015878 -0.00130931 0.00061865 -0.00091431 0.00172524 -0.00130931 1.18351814 0.00152574 0.03241180 -0.00157997 0.00061865 0.00152574 1.19843301 -0.03232611 0.01231484 -0.00091431 0.03241180 -0.03232611 1.16666863 # Ratio to renormalize= 1.000000032282 rho-rho_expected=-0.000002162922 :SUM : SUM OF EIGENVALUES = -92.012365578 :XSUM : SUM OF EIGENVALUES = -92.016791919 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539725746 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.976747076 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.579770589 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.849189401 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.301922975 # Tr(Sigma*G)/2= 69.7754791703 # Tr(Sigma*G)/2-Phidc= -70.5264438045 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4212291448 # Tr(log(-Gimp))= -26.9690703188 # Eimpurity= -94.1592063379 69.7754791703 :XEORB -4.73487342476 :EORB -10.3671969301 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535577472 Ry :2S 001: 2S -59.469249101 Ry :2PP001: 2P* -51.170501752 Ry :2P 001: 2P -50.253160179 Ry :3S 001: 3S -6.128775344 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.561176945 0.000000000 0.000000000 739.561176945 :1S 002: 1S -860.276542126 Ry :2S 002: 2S -108.409577396 Ry :2PP002: 2P* -96.766073507 Ry :2P 002: 2P -94.078798136 Ry :3S 002: 3S -13.166699650 Ry :3PP002: 3P* -9.255689183 Ry :3P 002: 3P -8.886650010 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071128373 Ry :2S 003: 2S -25.192767969 Ry :2PP003: 2P* -19.948013312 Ry :2P 003: 2P -19.735442498 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909803 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517802 0.000000 14883.360063 14889.877866 :RTO002: 2 39.814546 0.000000 34991.543588 35031.358135 :RTO003: 3 46.725629 0.000000 5093.991491 5140.717120 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7733512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808839 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686091 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240945 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7769203 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240944 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000034 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000004 :DIS : CHARGE DISTANCE ( 0.0000164 for atom 1 spin 1) 0.0000080 :BIG check (qbig,qrms,qtot) 0.548D-05 0.751D-05 0.801D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.565344120293477E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.105D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.556D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.430D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.266D+00 0.200D+00 0.187D+00 0.187D+00 :DIRM : MEMORY 6/8 RESCALE 4.298 RED 0.284 PRED 0.327 NEXT 0.536 :INFO : DMIXM and Projections 0.187D+00 0.536D+00 :DIRP : |BROYD|= 0.128D-04 |PRATT|= 0.497D-05 ANGLE= 11.2 DEGREES :DIRB : |BROYD|= 0.396D-04 |PRATT|= 0.216D-04 ANGLE= 26.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.187 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7769195 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686090 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240944 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72637664 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.598 0.000 0.000 -224.598 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.598 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.597603368 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE874:874. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30413E+00 :EFG001: EFG = 0.80702 *10**21 V / m**2 V20 TOT/SRF= 0.69890 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40351 0.00000 0.00000 -0.40351 0.00000 0.00000 0.00000 -0.40351 0.00000 0.00000 -0.40351 0.00000 0.00000 0.00000 0.80702 0.00000 0.00000 0.80702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11529E+00 :EFG002: EFG = -1.94120 *10**21 V / m**2 V20 TOT/SRF= -1.68113 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97060 0.00000 0.00000 0.97060 0.00000 0.00000 0.00000 0.97060 0.00000 0.00000 0.97060 0.00000 0.00000 0.00000 -1.94120 0.00000 0.00000 -1.94120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36241E+00 :EFG003: EFG = -1.12460 *10**21 V / m**2 V20 TOT/SRF= -0.97393 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56230 0.00000 0.00000 0.56230 0.00000 0.00000 0.00000 0.56230 0.00000 0.00000 0.56230 0.00000 0.00000 0.00000 -1.12460 0.00000 0.00000 -1.12460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.146901139 0.000000000 0.000000000 -964.146901139 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201099E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201099E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483831E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483831E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949020E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949020E-02 :DEN : DENSITY INTEGRAL = -6463.78512566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11849 -0.11849 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84056 -0.84056 :VZERO:v0,v0c,v0x -0.72019 -0.11849 -0.60170 v5,v5c,v5x -0.72019 -0.11849 -0.60170 :VZERY:v0,v0c,v0x -1.54039 -0.84056 -0.69983 v5,v5c,v5x -1.54039 -0.84056 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6405 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1765 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6395314 -3.6395314 -3.6327517 -3.6327517 -3.6272809 :EIG00006: -3.6257896 -2.1736087 -2.1734583 -2.1730545 -2.1730545 :EIG00011: -2.1729861 -2.1729861 -2.1724441 -2.1724159 -2.1719303 :EIG00016: -2.1718687 -1.8279466 -0.6219154 -0.6101695 -0.6101695 :EIG00021: -0.4977318 -0.3871155 0.0139783 0.0578818 0.0911991 :EIG00026: 0.0911991 0.1038220 0.1879342 0.1879342 0.2283867 :EIG00031: 0.2510602 0.2602407 0.3051918 0.3360467 0.3360467 :EIG00036: 0.5064084 0.5572789 0.5572789 0.6214733 0.6779526 :EIG00041: 0.7197816 0.7769743 0.7860114 0.8964785 0.8964785 :EIG00046: 0.9782827 1.0163671 1.1124141 1.1124141 1.1409928 :EIG00051: 1.1766210 1.1766210 1.2379895 1.2586447 1.3678736 :EIG00056: 1.3678736 1.3715562 1.3807162 1.4344602 1.6628193 :EIG00061: 1.6970326 1.7313522 1.7445817 1.7445817 1.8019263 :EIG00066: 1.8019263 1.8130974 1.8489265 1.9446147 1.9446147 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41767 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980806 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4707 6.0486 0.0291 2.1339 4.3368 0.0000 1.2704 1.1732 1.2093 2.3957 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0723 -3.5881 0.0926 -0.4312 0.0066 -0.6614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0822 0.3984 0.1105 5.9560 0.2110 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.874447 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769786 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5278 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0201 -0.4684 9.9575 -2.1727 0.0003 -2.1299 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1032 1.5397 0.1155 0.0526 0.1867 0.0089 0.2105 :VZZ002: EFG INSIDE SPHERE 2 = -1.960124 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724163 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3948 0.0002 -0.4280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0728 0.1137 0.0565 0.1855 0.0034 0.1701 :VZZ003: EFG INSIDE SPHERE 3 = -1.084956 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06097104 1 5 9.23003809 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29334041 0.02242798 0.00163314 0.00177361 0.01230374 0.02242798 1.22055477 0.00063098 0.00130362 0.00092592 0.00163314 0.00063098 1.19806358 -0.00155825 0.03171003 0.00177361 0.00130362 -0.00155825 1.18320976 0.03227770 0.01230374 0.00092592 0.03171003 0.03227770 1.16580252 :NCOR 6.06096479 2 5 9.23002881 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29334912 -0.02247959 0.00177380 -0.00162847 0.01230346 -0.02247959 1.22055548 -0.00129844 0.00062375 -0.00092538 0.00177380 -0.00129844 1.18347075 0.00155445 0.03228210 -0.00162847 0.00062375 0.00155445 1.19779560 -0.03171243 0.01230346 -0.00092538 0.03228210 -0.03171243 1.16579384 # Ratio to renormalize= 1.000000033256 rho-rho_expected=-0.000002228124 :SUM : SUM OF EIGENVALUES = -92.012043321 :XSUM : SUM OF EIGENVALUES = -92.016486546 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.537576653 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.974945750 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.579117449 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.849996517 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.306336112 # Tr(Sigma*G)/2= 69.7784809702 # Tr(Sigma*G)/2-Phidc= -70.5278551422 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4178565524 # Tr(log(-Gimp))= -26.9530225782 # Eimpurity= -94.1695817349 69.7784809702 :XEORB -4.73462554377 :EORB -10.367404393 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535580831 Ry :2S 001: 2S -59.469251245 Ry :2PP001: 2P* -51.170504075 Ry :2P 001: 2P -50.253162486 Ry :3S 001: 3S -6.128775559 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.557349015 0.000000000 0.000000000 739.557349015 :1S 002: 1S -860.276541188 Ry :2S 002: 2S -108.409576531 Ry :2PP002: 2P* -96.766072623 Ry :2P 002: 2P -94.078797254 Ry :3S 002: 3S -13.166699232 Ry :3PP002: 3P* -9.255688770 Ry :3P 002: 3P -8.886649606 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071128928 Ry :2S 003: 2S -25.192768521 Ry :2PP003: 2P* -19.948013863 Ry :2P 003: 2P -19.735443049 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909803 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517805 0.000000 14883.360108 14889.877913 :RTO002: 2 39.814963 0.000000 34991.543575 35031.358538 :RTO003: 3 46.725860 0.000000 5093.991491 5140.717351 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7746053 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9799038 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689280 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241628 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7769195 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686090 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240944 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012555 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002027 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000386 :DIS : CHARGE DISTANCE ( 0.0012555 for atom 1 spin 1) 0.0005910 :BIG check (qbig,qrms,qtot) 0.419D-03 0.569D-03 0.591D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.003587371256824E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.448D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.464D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7769508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686169 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72626794 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.590 0.000 0.000 -224.590 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.590 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.589552124 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE875:875. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30412E+00 :EFG001: EFG = 0.80681 *10**21 V / m**2 V20 TOT/SRF= 0.69872 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40341 0.00000 0.00000 -0.40341 0.00000 0.00000 0.00000 -0.40341 0.00000 0.00000 -0.40341 0.00000 0.00000 0.00000 0.80681 0.00000 0.00000 0.80681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11529E+00 :EFG002: EFG = -1.94121 *10**21 V / m**2 V20 TOT/SRF= -1.68114 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97060 0.00000 0.00000 0.97060 0.00000 0.00000 0.00000 0.97060 0.00000 0.00000 0.97060 0.00000 0.00000 0.00000 -1.94121 0.00000 0.00000 -1.94121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36241E+00 :EFG003: EFG = -1.12459 *10**21 V / m**2 V20 TOT/SRF= -0.97393 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56230 0.00000 0.00000 0.56230 0.00000 0.00000 0.00000 0.56230 0.00000 0.00000 0.56230 0.00000 0.00000 0.00000 -1.12459 0.00000 0.00000 -1.12459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.357602514 0.000000000 0.000000000 -964.357602514 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201051E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201051E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483735E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483735E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949026E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949026E-02 :DEN : DENSITY INTEGRAL = -6463.78338091 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11848 -0.11848 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84056 -0.84056 :VZERO:v0,v0c,v0x -0.72018 -0.11848 -0.60170 v5,v5c,v5x -0.72018 -0.11848 -0.60170 :VZERY:v0,v0c,v0x -1.54039 -0.84056 -0.69983 v5,v5c,v5x -1.54039 -0.84056 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6405 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1765 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 130 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6395710 -3.6395710 -3.6327915 -3.6327915 -3.6273197 :EIG00006: -3.6258285 -2.1736042 -2.1734538 -2.1730501 -2.1730501 :EIG00011: -2.1729817 -2.1729817 -2.1724396 -2.1724114 -2.1719258 :EIG00016: -2.1718642 -1.8279369 -0.6219066 -0.6101596 -0.6101596 :EIG00021: -0.4977358 -0.3871174 0.0139688 0.0578618 0.0911756 :EIG00026: 0.0911756 0.1037903 0.1879106 0.1879106 0.2283553 :EIG00031: 0.2510412 0.2602045 0.3051547 0.3360313 0.3360313 :EIG00036: 0.5064033 0.5572699 0.5572699 0.6214735 0.6779579 :EIG00041: 0.7197699 0.7769629 0.7860139 0.8964785 0.8964785 :EIG00046: 0.9782819 1.0163765 1.1124161 1.1124161 1.1409943 :EIG00051: 1.1766205 1.1766205 1.2379883 1.2586471 1.3678704 :EIG00056: 1.3678704 1.3715544 1.3807152 1.4344530 1.6628175 :EIG00061: 1.6970268 1.7313573 1.7445802 1.7445802 1.8019259 :EIG00066: 1.8019259 1.8130985 1.8489278 1.9446162 1.9446162 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981035 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4707 6.0489 0.0291 2.1339 4.3368 0.0000 1.2704 1.1733 1.2093 2.3958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0723 -3.5881 0.0926 -0.4312 0.0066 -0.6614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3243 0.0821 0.3984 0.1104 5.9562 0.2110 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.874245 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769698 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5278 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0201 -0.4684 9.9575 -2.1727 0.0003 -2.1298 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1032 1.5396 0.1155 0.0526 0.1866 0.0089 0.2105 :VZZ002: EFG INSIDE SPHERE 2 = -1.959285 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724147 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3948 0.0002 -0.4280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0728 0.1136 0.0565 0.1854 0.0034 0.1701 :VZZ003: EFG INSIDE SPHERE 3 = -1.084888 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06118601 1 5 9.23036781 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29336995 0.02242825 0.00163427 0.00177864 0.01230155 0.02242825 1.22057952 0.00063100 0.00130383 0.00092590 0.00163427 0.00063100 1.19812188 -0.00155859 0.03171372 0.00177864 0.00130383 -0.00155859 1.18326716 0.03227386 0.01230155 0.00092590 0.03171372 0.03227386 1.16584749 :NCOR 6.06117974 2 5 9.23035850 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29337865 -0.02247987 0.00177883 -0.00162960 0.01230127 -0.02247987 1.22058023 -0.00129864 0.00062378 -0.00092536 0.00177883 -0.00129864 1.18352823 0.00155479 0.03227826 -0.00162960 0.00062378 0.00155479 1.19785382 -0.03171612 0.01230127 -0.00092536 0.03227826 -0.03171612 1.16583881 # Ratio to renormalize= 1.000000033409 rho-rho_expected=-0.000002238389 :SUM : SUM OF EIGENVALUES = -92.012879928 :XSUM : SUM OF EIGENVALUES = -92.017323436 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.538267257 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975658511 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.579932182 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.850794219 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.306336112 # Tr(Sigma*G)/2= 69.7784809702 # Tr(Sigma*G)/2-Phidc= -70.5278551422 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4178565524 # Tr(log(-Gimp))= -26.9530225782 # Eimpurity= -94.1695817349 69.7784809702 :XEORB -4.73462554377 :EORB -10.367404393 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535638165 Ry :2S 001: 2S -59.469306971 Ry :2PP001: 2P* -51.170560239 Ry :2P 001: 2P -50.253218607 Ry :3S 001: 3S -6.128816274 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.673742984 0.000000000 0.000000000 739.673742984 :1S 002: 1S -860.276534936 Ry :2S 002: 2S -108.409570841 Ry :2PP002: 2P* -96.766066844 Ry :2P 002: 2P -94.078791486 Ry :3S 002: 3S -13.166694525 Ry :3PP002: 3P* -9.255684085 Ry :3P 002: 3P -8.886644946 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071118444 Ry :2S 003: 2S -25.192758236 Ry :2PP003: 2P* -19.948003555 Ry :2P 003: 2P -19.735432743 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909805 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517884 0.000000 14883.360444 14889.878327 :RTO002: 2 39.814857 0.000000 34991.543538 35031.358395 :RTO003: 3 46.725799 0.000000 5093.991488 5140.717288 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7743364 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801335 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688408 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241467 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7769508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686169 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240961 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009116 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001411 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000278 :DIS : CHARGE DISTANCE ( 0.0009116 for atom 1 spin 1) 0.0004266 :BIG check (qbig,qrms,qtot) 0.304D-03 0.413D-03 0.427D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.668374720003262E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19181 DISTAN 0.365D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.346D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.585D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.334D-01 0.200D+00 0.315D+00 0.334D-01 :DIRM : MEMORY 1/8 RESCALE 5.846 RED 0.748 PRED 1.000 NEXT 0.318 :INFO : DMIXM and Projections 0.334D-01 0.318D+00 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.419D-04 ANGLE= 2.6 DEGREES :DIRB : |BROYD|= 0.668D-03 |PRATT|= 0.238D-03 ANGLE= 1.5 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7770405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807919 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686374 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72635327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.684 0.000 0.000 -224.684 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.684 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.683859530 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE876:876. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30409E+00 :EFG001: EFG = 0.80600 *10**21 V / m**2 V20 TOT/SRF= 0.69802 -0.04368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40300 0.00000 0.00000 -0.40300 0.00000 0.00000 0.00000 -0.40300 0.00000 0.00000 -0.40300 0.00000 0.00000 0.00000 0.80600 0.00000 0.00000 0.80600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11530E+00 :EFG002: EFG = -1.94116 *10**21 V / m**2 V20 TOT/SRF= -1.68109 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97058 0.00000 0.00000 0.97058 0.00000 0.00000 0.00000 0.97058 0.00000 0.00000 0.97058 0.00000 0.00000 0.00000 -1.94116 0.00000 0.00000 -1.94116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36244E+00 :EFG003: EFG = -1.12455 *10**21 V / m**2 V20 TOT/SRF= -0.97389 -0.03390 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.896291399 0.000000000 0.000000000 -964.896291399 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200850E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200850E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483408E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483408E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949042E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949042E-02 :DEN : DENSITY INTEGRAL = -6463.77865885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11845 -0.11845 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84057 -0.84057 :VZERO:v0,v0c,v0x -0.72015 -0.11845 -0.60170 v5,v5c,v5x -0.72015 -0.11845 -0.60170 :VZERY:v0,v0c,v0x -1.54040 -0.84057 -0.69983 v5,v5c,v5x -1.54040 -0.84057 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6406 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1764 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 145 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6396778 -3.6396778 -3.6328986 -3.6328986 -3.6274238 :EIG00006: -3.6259327 -2.1735929 -2.1734426 -2.1730388 -2.1730388 :EIG00011: -2.1729704 -2.1729704 -2.1724282 -2.1724000 -2.1719144 :EIG00016: -2.1718528 -1.8279110 -0.6218833 -0.6101334 -0.6101334 :EIG00021: -0.4977465 -0.3871225 0.0139431 0.0578080 0.0911125 :EIG00026: 0.0911125 0.1037055 0.1878472 0.1878472 0.2282711 :EIG00031: 0.2509898 0.2601072 0.3050549 0.3359903 0.3359903 :EIG00036: 0.5063895 0.5572456 0.5572456 0.6214738 0.6779718 :EIG00041: 0.7197389 0.7769324 0.7860205 0.8964785 0.8964785 :EIG00046: 0.9782797 1.0164015 1.1124213 1.1124213 1.1409983 :EIG00051: 1.1766191 1.1766191 1.2379849 1.2586536 1.3678618 :EIG00056: 1.3678618 1.3715493 1.3807128 1.4344339 1.6628129 :EIG00061: 1.6970116 1.7313708 1.7445765 1.7445765 1.8019250 :EIG00066: 1.8019250 1.8131015 1.8489311 1.9446201 1.9446201 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41757 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981650 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4707 6.0495 0.0291 2.1339 4.3368 0.0000 1.2705 1.1734 1.2094 2.3961 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3243 0.0821 0.3982 0.1104 5.9568 0.2109 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.874202 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5391 0.1155 0.0526 0.1866 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.956954 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0727 0.1136 0.0565 0.1854 0.0034 0.1701 :VZZ003: EFG INSIDE SPHERE 3 = -1.084605 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06167693 1 5 9.23112318 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29343674 0.02242964 0.00163690 0.00179294 0.01229575 0.02242964 1.22060134 0.00061916 0.00131155 0.00092581 0.00163690 0.00061916 1.19826460 -0.00155525 0.03172237 0.00179294 0.00131155 -0.00155525 1.18341231 0.03226386 0.01229575 0.00092581 0.03172237 0.03226386 1.16596194 :NCOR 6.06167060 2 5 9.23111377 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29344541 -0.02248128 0.00179313 -0.00163223 0.01229546 -0.02248128 1.22060205 -0.00130636 0.00061194 -0.00092527 0.00179313 -0.00130636 1.18367355 0.00155145 0.03226825 -0.00163223 0.00061194 0.00155145 1.19799634 -0.03172473 0.01229546 -0.00092527 0.03226825 -0.03172473 1.16595325 # Ratio to renormalize= 1.000000033218 rho-rho_expected=-0.000002225577 :SUM : SUM OF EIGENVALUES = -92.015143036 :XSUM : SUM OF EIGENVALUES = -92.019588646 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.540165235 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.977773307 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.581980574 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.852947716 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.306336112 # Tr(Sigma*G)/2= 69.7784809702 # Tr(Sigma*G)/2-Phidc= -70.5278551422 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4178565524 # Tr(log(-Gimp))= -26.9530225782 # Eimpurity= -94.1695817349 69.7784809702 :XEORB -4.73462554377 :EORB -10.367404393 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535790231 Ry :2S 001: 2S -59.469455755 Ry :2PP001: 2P* -51.170710056 Ry :2P 001: 2P -50.253368320 Ry :3S 001: 3S -6.128925799 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.972056108 0.000000000 0.000000000 739.972056108 :1S 002: 1S -860.276519449 Ry :2S 002: 2S -108.409556723 Ry :2PP002: 2P* -96.766052514 Ry :2P 002: 2P -94.078777185 Ry :3S 002: 3S -13.166682696 Ry :3PP002: 3P* -9.255672312 Ry :3P 002: 3P -8.886633228 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071090625 Ry :2S 003: 2S -25.192730906 Ry :2PP003: 2P* -19.947976168 Ry :2P 003: 2P -19.735405360 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909809 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518078 0.000000 14883.361324 14889.879402 :RTO002: 2 39.814572 0.000000 34991.543449 35031.358021 :RTO003: 3 46.725621 0.000000 5093.991481 5140.717102 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7736214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807479 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686072 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241002 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7770405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807919 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686374 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000262 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0001211 for atom 1 spin 1) 0.0000598 :BIG check (qbig,qrms,qtot) 0.404D-04 0.554D-04 0.598D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.907397867879531E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19183 DISTAN 0.241D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.101D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.485D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.668D-01 0.200D+00 0.101D+00 0.668D-01 :DIRM : MEMORY 2/8 RESCALE 4.846 RED 0.304 PRED 0.318 NEXT 0.991 :INFO : DMIXM and Projections 0.668D-01 0.991D+00 :DIRP : |BROYD|= 0.527D-04 |PRATT|= 0.458D-04 ANGLE= 0.7 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.144D-03 ANGLE= 1.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7770526 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807880 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72657989 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.924 0.000 0.000 -224.924 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.924 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.924235291 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE877:877. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30409E+00 :EFG001: EFG = 0.80547 *10**21 V / m**2 V20 TOT/SRF= 0.69756 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40274 0.00000 0.00000 -0.40274 0.00000 0.00000 0.00000 -0.40274 0.00000 0.00000 -0.40274 0.00000 0.00000 0.00000 0.80547 0.00000 0.00000 0.80547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11530E+00 :EFG002: EFG = -1.94096 *10**21 V / m**2 V20 TOT/SRF= -1.68092 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97048 0.00000 0.00000 0.97048 0.00000 0.00000 0.00000 0.97048 0.00000 0.00000 0.97048 0.00000 0.00000 0.00000 -1.94096 0.00000 0.00000 -1.94096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36244E+00 :EFG003: EFG = -1.12452 *10**21 V / m**2 V20 TOT/SRF= -0.97386 -0.03391 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.829758656 0.000000000 0.000000000 -964.829758656 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200698E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200698E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483262E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483262E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949039E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949039E-02 :DEN : DENSITY INTEGRAL = -6463.77858929 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11845 -0.11845 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84057 -0.84057 :VZERO:v0,v0c,v0x -0.72015 -0.11845 -0.60170 v5,v5c,v5x -0.72015 -0.11845 -0.60170 :VZERY:v0,v0c,v0x -1.54040 -0.84057 -0.69983 v5,v5c,v5x -1.54040 -0.84057 -0.69983 :VZERX:v0,v0c,v0x -0.67703 0.00000 -0.67703 v5,v5c,v5x -0.67703 0.00000 -0.67703 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6406 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1764 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6396781 -3.6396781 -3.6328990 -3.6328990 -3.6274232 :EIG00006: -3.6259321 -2.1735944 -2.1734441 -2.1730404 -2.1730404 :EIG00011: -2.1729720 -2.1729720 -2.1724297 -2.1724015 -2.1719160 :EIG00016: -2.1718544 -1.8279121 -0.6218842 -0.6101345 -0.6101345 :EIG00021: -0.4977459 -0.3871225 0.0139433 0.0578083 0.0911129 :EIG00026: 0.0911129 0.1037059 0.1878476 0.1878476 0.2282714 :EIG00031: 0.2509895 0.2601069 0.3050550 0.3359908 0.3359908 :EIG00036: 0.5063890 0.5572452 0.5572452 0.6214739 0.6779709 :EIG00041: 0.7197393 0.7769329 0.7860200 0.8964785 0.8964785 :EIG00046: 0.9782794 1.0164003 1.1124210 1.1124210 1.1409977 :EIG00051: 1.1766190 1.1766190 1.2379849 1.2586532 1.3678621 :EIG00056: 1.3678621 1.3715491 1.3807131 1.4344344 1.6628134 :EIG00061: 1.6970126 1.7313699 1.7445768 1.7445768 1.8019251 :EIG00066: 1.8019251 1.8131011 1.8489306 1.9446197 1.9446197 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41757 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4707 6.0495 0.0291 2.1339 4.3368 0.0000 1.2705 1.1734 1.2094 2.3961 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3243 0.0821 0.3982 0.1104 5.9568 0.2109 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.874501 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769467 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5391 0.1155 0.0526 0.1866 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.957036 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724101 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0727 0.1136 0.0565 0.1854 0.0034 0.1701 :VZZ003: EFG INSIDE SPHERE 3 = -1.084629 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06167618 1 5 9.23112214 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29343513 0.02242969 0.00163687 0.00179284 0.01229584 0.02242969 1.22060302 0.00061915 0.00131154 0.00092582 0.00163687 0.00061915 1.19826292 -0.00155524 0.03172218 0.00179284 0.00131154 -0.00155524 1.18341068 0.03226386 0.01229584 0.00092582 0.03172218 0.03226386 1.16596443 :NCOR 6.06166985 2 5 9.23111273 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29344380 -0.02248133 0.00179303 -0.00163220 0.01229556 -0.02248133 1.22060372 -0.00130635 0.00061193 -0.00092528 0.00179303 -0.00130635 1.18367193 0.00155144 0.03226825 -0.00163220 0.00061193 0.00155144 1.19799466 -0.03172454 0.01229556 -0.00092528 0.03226825 -0.03172454 1.16595574 # Ratio to renormalize= 1.000000033084 rho-rho_expected=-0.000002216638 :SUM : SUM OF EIGENVALUES = -92.015175425 :XSUM : SUM OF EIGENVALUES = -92.019621015 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.540201719 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.977805892 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.582016842 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.852981121 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.306336112 # Tr(Sigma*G)/2= 69.7784809702 # Tr(Sigma*G)/2-Phidc= -70.5278551422 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4178565524 # Tr(log(-Gimp))= -26.9530225782 # Eimpurity= -94.1695817349 69.7784809702 :XEORB -4.73462554377 :EORB -10.367404393 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535786020 Ry :2S 001: 2S -59.469453759 Ry :2PP001: 2P* -51.170707758 Ry :2P 001: 2P -50.253366050 Ry :3S 001: 3S -6.128925923 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.936821939 0.000000000 0.000000000 739.936821939 :1S 002: 1S -860.276522117 Ry :2S 002: 2S -108.409559088 Ry :2PP002: 2P* -96.766054932 Ry :2P 002: 2P -94.078779596 Ry :3S 002: 3S -13.166684348 Ry :3PP002: 3P* -9.255673953 Ry :3P 002: 3P -8.886634854 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071091970 Ry :2S 003: 2S -25.192732131 Ry :2PP003: 2P* -19.947977406 Ry :2P 003: 2P -19.735406597 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909809 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518066 0.000000 14883.361281 14889.879348 :RTO002: 2 39.814585 0.000000 34991.543474 35031.358059 :RTO003: 3 46.725624 0.000000 5093.991483 5140.717107 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7736219 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807448 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686098 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7770526 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807880 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000211 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000038 :DIS : CHARGE DISTANCE ( 0.0001110 for atom 1 spin 1) 0.0000536 :BIG check (qbig,qrms,qtot) 0.370D-04 0.506D-04 0.536D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.433286105171453E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19183 DISTAN 0.220D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.927D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.451D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.726D-01 0.200D+00 0.412D+00 0.726D-01 :DIRM : MEMORY 3/8 RESCALE 4.510 RED 0.920 PRED 0.991 NEXT 0.242 :INFO : DMIXM and Projections 0.726D-01 0.242D+00 :DIRP : |BROYD|= 0.531D-03 |PRATT|= 0.424D-04 ANGLE= 0.6 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.143D-03 ANGLE= 1.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7771842 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807435 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686140 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241009 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72657887 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.893 0.000 0.000 -224.893 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.893 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.892936717 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE878:878. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30412E+00 :EFG001: EFG = 0.79992 *10**21 V / m**2 V20 TOT/SRF= 0.69275 -0.04360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39996 0.00000 0.00000 -0.39996 0.00000 0.00000 0.00000 -0.39996 0.00000 0.00000 -0.39996 0.00000 0.00000 0.00000 0.79992 0.00000 0.00000 0.79992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11530E+00 :EFG002: EFG = -1.93883 *10**21 V / m**2 V20 TOT/SRF= -1.67908 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96942 0.00000 0.00000 0.96942 0.00000 0.00000 0.00000 0.96942 0.00000 0.00000 0.96942 0.00000 0.00000 0.00000 -1.93883 0.00000 0.00000 -1.93883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36243E+00 :EFG003: EFG = -1.12413 *10**21 V / m**2 V20 TOT/SRF= -0.97352 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56206 0.00000 0.00000 0.56206 0.00000 0.00000 0.00000 0.56206 0.00000 0.00000 0.56206 0.00000 0.00000 0.00000 -1.12413 0.00000 0.00000 -1.12413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.226075293 0.000000000 0.000000000 -964.226075293 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199040E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199040E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481677E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481677E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949019E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949019E-02 :DEN : DENSITY INTEGRAL = -6463.77784063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11847 -0.11847 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72017 -0.11847 -0.60170 v5,v5c,v5x -0.72017 -0.11847 -0.60170 :VZERY:v0,v0c,v0x -1.54041 -0.84059 -0.69983 v5,v5c,v5x -1.54041 -0.84059 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6406 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1764 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 137 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6396853 -3.6396853 -3.6329062 -3.6329062 -3.6274208 :EIG00006: -3.6259297 -2.1736093 -2.1734590 -2.1730562 -2.1730562 :EIG00011: -2.1729878 -2.1729878 -2.1724442 -2.1724161 -2.1719321 :EIG00016: -2.1718705 -1.8279203 -0.6218905 -0.6101434 -0.6101434 :EIG00021: -0.4977419 -0.3871231 0.0139443 0.0578086 0.0911147 :EIG00026: 0.0911147 0.1037075 0.1878488 0.1878488 0.2282718 :EIG00031: 0.2509845 0.2601001 0.3050519 0.3359947 0.3359947 :EIG00036: 0.5063832 0.5572412 0.5572412 0.6214741 0.6779632 :EIG00041: 0.7197425 0.7769374 0.7860160 0.8964786 0.8964786 :EIG00046: 0.9782766 1.0163903 1.1124187 1.1124187 1.1409925 :EIG00051: 1.1766178 1.1766178 1.2379847 1.2586501 1.3678641 :EIG00056: 1.3678641 1.3715467 1.3807161 1.4344386 1.6628172 :EIG00061: 1.6970215 1.7313623 1.7445801 1.7445801 1.8019255 :EIG00066: 1.8019255 1.8130977 1.8489262 1.9446155 1.9446155 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41757 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981637 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4707 6.0495 0.0291 2.1339 4.3368 0.0000 1.2705 1.1734 1.2094 2.3961 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3243 0.0821 0.3982 0.1104 5.9568 0.2109 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.877590 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769486 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1032 1.5391 0.1155 0.0526 0.1866 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.957761 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724105 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0727 0.1136 0.0565 0.1854 0.0034 0.1701 :VZZ003: EFG INSIDE SPHERE 3 = -1.084853 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06168757 1 5 9.23114074 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29342109 0.02243022 0.00163671 0.00179237 0.01229654 0.02243022 1.22062133 0.00061905 0.00131145 0.00092583 0.00163671 0.00061905 1.19825096 -0.00155518 0.03172071 0.00179237 0.00131145 -0.00155518 1.18339937 0.03226337 0.01229654 0.00092583 0.03172071 0.03226337 1.16599483 :NCOR 6.06168125 2 5 9.23113134 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29342977 -0.02248186 0.00179256 -0.00163204 0.01229625 -0.02248186 1.22062203 -0.00130625 0.00061183 -0.00092529 0.00179256 -0.00130625 1.18366060 0.00155138 0.03226775 -0.00163204 0.00061183 0.00155138 1.19798271 -0.03172307 0.01229625 -0.00092529 0.03226775 -0.03172307 1.16598614 # Ratio to renormalize= 1.000000033096 rho-rho_expected=-0.000002217413 :SUM : SUM OF EIGENVALUES = -92.015578266 :XSUM : SUM OF EIGENVALUES = -92.020023666 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.540631253 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978200729 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.582454190 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.853389883 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.306336112 # Tr(Sigma*G)/2= 69.7784809702 # Tr(Sigma*G)/2-Phidc= -70.5278551422 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4178565524 # Tr(log(-Gimp))= -26.9530225782 # Eimpurity= -94.1695817349 69.7784809702 :XEORB -4.73462554377 :EORB -10.367404393 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535743383 Ry :2S 001: 2S -59.469434867 Ry :2PP001: 2P* -51.170685607 Ry :2P 001: 2P -50.253344191 Ry :3S 001: 3S -6.128930688 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.621620813 0.000000000 0.000000000 739.621620813 :1S 002: 1S -860.276547738 Ry :2S 002: 2S -108.409581889 Ry :2PP002: 2P* -96.766078230 Ry :2P 002: 2P -94.078802828 Ry :3S 002: 3S -13.166700629 Ry :3PP002: 3P* -9.255690128 Ry :3P 002: 3P -8.886650888 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071103147 Ry :2S 003: 2S -25.192742146 Ry :2PP003: 2P* -19.947987550 Ry :2P 003: 2P -19.735416733 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909810 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517966 0.000000 14883.360807 14889.878773 :RTO002: 2 39.814718 0.000000 34991.543696 35031.358414 :RTO003: 3 46.725651 0.000000 5093.991497 5140.717149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7736017 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686281 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241045 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7771842 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807435 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686140 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241009 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000490 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000037 :DIS : CHARGE DISTANCE ( 0.0000490 for atom 1 spin 1) 0.0000312 :BIG check (qbig,qrms,qtot) 0.163D-04 0.251D-04 0.312D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.178451351149791E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.485D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.215D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.437D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.145D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 4/8 RESCALE 4.369 RED 0.231 PRED 0.242 NEXT 0.849 :INFO : DMIXM and Projections 0.118D+00 0.849D+00 :DIRP : |BROYD|= 0.168D-04 |PRATT|= 0.147D-04 ANGLE= 18.3 DEGREES :DIRB : |BROYD|= 0.598D-04 |PRATT|= 0.534D-04 ANGLE= 19.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7771844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686158 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241014 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72657657 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.604 0.000 0.000 -224.604 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.604 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.604454480 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE879:879. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.80017 *10**21 V / m**2 V20 TOT/SRF= 0.69296 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40008 0.00000 0.00000 -0.40008 0.00000 0.00000 0.00000 -0.40008 0.00000 0.00000 -0.40008 0.00000 0.00000 0.00000 0.80017 0.00000 0.00000 0.80017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11529E+00 :EFG002: EFG = -1.93887 *10**21 V / m**2 V20 TOT/SRF= -1.67911 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96944 0.00000 0.00000 0.96944 0.00000 0.00000 0.00000 0.96944 0.00000 0.00000 0.96944 0.00000 0.00000 0.00000 -1.93887 0.00000 0.00000 -1.93887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36243E+00 :EFG003: EFG = -1.12414 *10**21 V / m**2 V20 TOT/SRF= -0.97354 -0.03392 V22 TOT/SRF= 0.00000 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 -1.12414 0.00000 0.00000 -1.12414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.362407966 0.000000000 0.000000000 -964.362407966 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199010E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199010E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481659E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481659E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949025E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949025E-02 :DEN : DENSITY INTEGRAL = -6463.77796459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11846 -0.11846 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72016 -0.11846 -0.60170 v5,v5c,v5x -0.72016 -0.11846 -0.60170 :VZERY:v0,v0c,v0x -1.54041 -0.84059 -0.69983 v5,v5c,v5x -1.54041 -0.84059 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6406 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 135 LOCAL ORBITAL :E2_0001: E( 2)= 0.1764 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 138 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6396871 -3.6396871 -3.6329080 -3.6329080 -3.6274231 :EIG00006: -3.6259320 -2.1736077 -2.1734573 -2.1730545 -2.1730545 :EIG00011: -2.1729861 -2.1729861 -2.1724426 -2.1724144 -2.1719304 :EIG00016: -2.1718688 -1.8279171 -0.6218878 -0.6101400 -0.6101400 :EIG00021: -0.4977435 -0.3871239 0.0139435 0.0578068 0.0911125 :EIG00026: 0.0911125 0.1037049 0.1878467 0.1878467 0.2282695 :EIG00031: 0.2509839 0.2600979 0.3050499 0.3359929 0.3359929 :EIG00036: 0.5063833 0.5572410 0.5572410 0.6214741 0.6779651 :EIG00041: 0.7197410 0.7769357 0.7860173 0.8964790 0.8964790 :EIG00046: 0.9782769 1.0163936 1.1124196 1.1124196 1.1409934 :EIG00051: 1.1766180 1.1766180 1.2379848 1.2586512 1.3678638 :EIG00056: 1.3678638 1.3715469 1.3807154 1.4344375 1.6628164 :EIG00061: 1.6970199 1.7313644 1.7445797 1.7445797 1.8019256 :EIG00066: 1.8019256 1.8130984 1.8489271 1.9446163 1.9446163 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41757 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981653 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4707 6.0495 0.0291 2.1339 4.3368 0.0000 1.2705 1.1734 1.2094 2.3961 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3243 0.0821 0.3982 0.1104 5.9568 0.2109 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.877412 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769479 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1032 1.5391 0.1155 0.0526 0.1866 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.957614 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724102 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0727 0.1136 0.0565 0.1854 0.0034 0.1701 :VZZ003: EFG INSIDE SPHERE 3 = -1.084813 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06169919 1 5 9.23115862 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29342361 0.02243016 0.00163688 0.00179292 0.01229626 0.02243016 1.22061990 0.00061907 0.00131147 0.00092582 0.00163688 0.00061907 1.19825537 -0.00155515 0.03172123 0.00179292 0.00131147 -0.00155515 1.18340383 0.03226300 0.01229626 0.00092582 0.03172123 0.03226300 1.16599648 :NCOR 6.06169286 2 5 9.23114922 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29343229 -0.02248180 0.00179311 -0.00163221 0.01229598 -0.02248180 1.22062060 -0.00130627 0.00061185 -0.00092528 0.00179311 -0.00130627 1.18366506 0.00155135 0.03226738 -0.00163221 0.00061185 0.00155135 1.19798711 -0.03172360 0.01229598 -0.00092528 0.03226738 -0.03172360 1.16598780 # Ratio to renormalize= 1.000000033041 rho-rho_expected=-0.000002213766 :SUM : SUM OF EIGENVALUES = -92.015591520 :XSUM : SUM OF EIGENVALUES = -92.020036978 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.540631079 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978208768 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.582459289 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.853399050 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.306336112 # Tr(Sigma*G)/2= 69.7784809702 # Tr(Sigma*G)/2-Phidc= -70.5278551422 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4178565524 # Tr(log(-Gimp))= -26.9530225782 # Eimpurity= -94.1695817349 69.7784809702 :XEORB -4.73462554377 :EORB -10.367404393 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535743256 Ry :2S 001: 2S -59.469434615 Ry :2PP001: 2P* -51.170685332 Ry :2P 001: 2P -50.253343919 Ry :3S 001: 3S -6.128932519 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.699692645 0.000000000 0.000000000 739.699692645 :1S 002: 1S -860.276543836 Ry :2S 002: 2S -108.409578556 Ry :2PP002: 2P* -96.766074791 Ry :2P 002: 2P -94.078799403 Ry :3S 002: 3S -13.166698807 Ry :3PP002: 3P* -9.255688326 Ry :3P 002: 3P -8.886649117 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071099518 Ry :2S 003: 2S -25.192738670 Ry :2PP003: 2P* -19.947984057 Ry :2P 003: 2P -19.735413241 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909810 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.517992 0.000000 14883.360768 14889.878760 :RTO002: 2 39.814714 0.000000 34991.543647 35031.358361 :RTO003: 3 46.725641 0.000000 5093.991495 5140.717136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7735849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807510 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686214 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241022 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7771844 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686158 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241014 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000169 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000016 :DIS : CHARGE DISTANCE ( 0.0000506 for atom 1 spin 1) 0.0000273 :BIG check (qbig,qrms,qtot) 0.169D-04 0.239D-04 0.273D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.195866298116017E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.322D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.194D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.440D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.133D+00 0.200D+00 0.346D+00 0.133D+00 :DIRM : MEMORY 5/8 RESCALE 4.399 RED 0.886 PRED 0.849 NEXT 0.289 :INFO : DMIXM and Projections 0.133D+00 0.289D+00 :DIRP : |BROYD|= 0.333D-04 |PRATT|= 0.111D-04 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 0.137D-03 |PRATT|= 0.534D-04 ANGLE= 9.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7771761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807422 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686188 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72658239 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.663 0.000 0.000 -224.663 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.663 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.662715321 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE880:880. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.80093 *10**21 V / m**2 V20 TOT/SRF= 0.69362 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40046 0.00000 0.00000 -0.40046 0.00000 0.00000 0.00000 -0.40046 0.00000 0.00000 -0.40046 0.00000 0.00000 0.00000 0.80093 0.00000 0.00000 0.80093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11529E+00 :EFG002: EFG = -1.93899 *10**21 V / m**2 V20 TOT/SRF= -1.67922 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96950 0.00000 0.00000 0.96950 0.00000 0.00000 0.00000 0.96950 0.00000 0.00000 0.96950 0.00000 0.00000 0.00000 -1.93899 0.00000 0.00000 -1.93899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36244E+00 :EFG003: EFG = -1.12418 *10**21 V / m**2 V20 TOT/SRF= -0.97357 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56209 0.00000 0.00000 0.56209 0.00000 0.00000 0.00000 0.56209 0.00000 0.00000 0.56209 0.00000 0.00000 0.00000 -1.12418 0.00000 0.00000 -1.12418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.607606550 0.000000000 0.000000000 -964.607606550 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198962E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198962E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481653E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481653E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949035E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949035E-02 :DEN : DENSITY INTEGRAL = -6463.77855841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11846 -0.11846 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72016 -0.11846 -0.60170 v5,v5c,v5x -0.72016 -0.11846 -0.60170 :VZERY:v0,v0c,v0x -1.54041 -0.84059 -0.69983 v5,v5c,v5x -1.54041 -0.84059 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6406 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1764 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6396833 -3.6396833 -3.6329042 -3.6329042 -3.6274210 :EIG00006: -3.6259299 -2.1736043 -2.1734540 -2.1730510 -2.1730510 :EIG00011: -2.1729826 -2.1729826 -2.1724392 -2.1724110 -2.1719269 :EIG00016: -2.1718653 -1.8279126 -0.6218841 -0.6101353 -0.6101353 :EIG00021: -0.4977459 -0.3871248 0.0139437 0.0578068 0.0911123 :EIG00026: 0.0911123 0.1037057 0.1878467 0.1878467 0.2282705 :EIG00031: 0.2509863 0.2601004 0.3050529 0.3359920 0.3359920 :EIG00036: 0.5063848 0.5572425 0.5572425 0.6214740 0.6779680 :EIG00041: 0.7197401 0.7769343 0.7860195 0.8964797 0.8964797 :EIG00046: 0.9782775 1.0163984 1.1124212 1.1124212 1.1409950 :EIG00051: 1.1766186 1.1766186 1.2379851 1.2586527 1.3678638 :EIG00056: 1.3678638 1.3715478 1.3807141 1.4344366 1.6628149 :EIG00061: 1.6970175 1.7313678 1.7445790 1.7445790 1.8019260 :EIG00066: 1.8019260 1.8130999 1.8489287 1.9446177 1.9446177 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41757 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4707 6.0495 0.0291 2.1339 4.3368 0.0000 1.2705 1.1734 1.2094 2.3961 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3243 0.0821 0.3982 0.1104 5.9568 0.2109 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.876946 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769480 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0101 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5391 0.1155 0.0526 0.1866 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.957462 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0727 0.1136 0.0565 0.1854 0.0034 0.1701 :VZZ003: EFG INSIDE SPHERE 3 = -1.084742 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06168417 1 5 9.23113563 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29342442 0.02242995 0.00163699 0.00179307 0.01229611 0.02242995 1.22061168 0.00061910 0.00131148 0.00092581 0.00163699 0.00061910 1.19825451 -0.00155506 0.03172165 0.00179307 0.00131148 -0.00155506 1.18340314 0.03226300 0.01229611 0.00092581 0.03172165 0.03226300 1.16599041 :NCOR 6.06167784 2 5 9.23112623 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29343310 -0.02248159 0.00179326 -0.00163232 0.01229583 -0.02248159 1.22061238 -0.00130628 0.00061188 -0.00092527 0.00179326 -0.00130628 1.18366437 0.00155126 0.03226738 -0.00163232 0.00061188 0.00155126 1.19798626 -0.03172401 0.01229583 -0.00092527 0.03226738 -0.03172401 1.16598173 # Ratio to renormalize= 1.000000033221 rho-rho_expected=-0.000002225832 :SUM : SUM OF EIGENVALUES = -92.015446401 :XSUM : SUM OF EIGENVALUES = -92.019891917 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.540484684 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978075322 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.582301279 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.853252475 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.306336112 # Tr(Sigma*G)/2= 69.7784809702 # Tr(Sigma*G)/2-Phidc= -70.5278551422 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4178565524 # Tr(log(-Gimp))= -26.9530225782 # Eimpurity= -94.1695817349 69.7784809702 :XEORB -4.73462554377 :EORB -10.367404393 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535734928 Ry :2S 001: 2S -59.469425138 Ry :2PP001: 2P* -51.170675894 Ry :2P 001: 2P -50.253334479 Ry :3S 001: 3S -6.128928752 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.840883636 0.000000000 0.000000000 739.840883636 :1S 002: 1S -860.276535822 Ry :2S 002: 2S -108.409571695 Ry :2PP002: 2P* -96.766067714 Ry :2P 002: 2P -94.078792355 Ry :3S 002: 3S -13.166695061 Ry :3PP002: 3P* -9.255684622 Ry :3P 002: 3P -8.886645477 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071094374 Ry :2S 003: 2S -25.192733794 Ry :2PP003: 2P* -19.947979152 Ry :2P 003: 2P -19.735408338 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909809 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518030 0.000000 14883.360658 14889.878687 :RTO002: 2 39.814715 0.000000 34991.543545 35031.358260 :RTO003: 3 46.725631 0.000000 5093.991492 5140.717123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7736002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807430 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686226 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7771761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807422 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686188 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000025 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000008 :DIS : CHARGE DISTANCE ( 0.0000164 for atom 1 spin 1) 0.0000077 :BIG check (qbig,qrms,qtot) 0.546D-05 0.742D-05 0.771D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.494663027461535E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.114D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.464D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.429D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.266D+00 0.200D+00 0.138D+00 0.138D+00 :DIRM : MEMORY 6/8 RESCALE 4.285 RED 0.245 PRED 0.289 NEXT 0.724 :INFO : DMIXM and Projections 0.138D+00 0.724D+00 :DIRP : |BROYD|= 0.970D-05 |PRATT|= 0.396D-05 ANGLE= 12.6 DEGREES :DIRB : |BROYD|= 0.306D-04 |PRATT|= 0.136D-04 ANGLE= 17.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7771741 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686198 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241014 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72657895 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.767 0.000 0.000 -224.767 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.767 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.766722914 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE881:881. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.80115 *10**21 V / m**2 V20 TOT/SRF= 0.69382 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40058 0.00000 0.00000 -0.40058 0.00000 0.00000 0.00000 -0.40058 0.00000 0.00000 -0.40058 0.00000 0.00000 0.00000 0.80115 0.00000 0.00000 0.80115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11529E+00 :EFG002: EFG = -1.93899 *10**21 V / m**2 V20 TOT/SRF= -1.67922 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96950 0.00000 0.00000 0.96950 0.00000 0.00000 0.00000 0.96950 0.00000 0.00000 0.96950 0.00000 0.00000 0.00000 -1.93899 0.00000 0.00000 -1.93899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36244E+00 :EFG003: EFG = -1.12419 *10**21 V / m**2 V20 TOT/SRF= -0.97357 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56209 0.00000 0.00000 0.56209 0.00000 0.00000 0.00000 0.56209 0.00000 0.00000 0.56209 0.00000 0.00000 0.00000 -1.12419 0.00000 0.00000 -1.12419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.600412600 0.000000000 0.000000000 -964.600412600 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198924E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198924E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481633E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481633E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949035E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949035E-02 :DEN : DENSITY INTEGRAL = -6463.77856748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11846 -0.11846 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72016 -0.11846 -0.60170 v5,v5c,v5x -0.72016 -0.11846 -0.60170 :VZERY:v0,v0c,v0x -1.54041 -0.84059 -0.69983 v5,v5c,v5x -1.54041 -0.84059 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6406 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1764 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6396831 -3.6396831 -3.6329040 -3.6329040 -3.6274213 :EIG00006: -3.6259301 -2.1736034 -2.1734530 -2.1730501 -2.1730501 :EIG00011: -2.1729817 -2.1729817 -2.1724383 -2.1724101 -2.1719260 :EIG00016: -2.1718644 -1.8279133 -0.6218847 -0.6101359 -0.6101359 :EIG00021: -0.4977454 -0.3871244 0.0139439 0.0578071 0.0911126 :EIG00026: 0.0911126 0.1037062 0.1878469 0.1878469 0.2282705 :EIG00031: 0.2509863 0.2601008 0.3050533 0.3359922 0.3359922 :EIG00036: 0.5063851 0.5572427 0.5572427 0.6214742 0.6779678 :EIG00041: 0.7197403 0.7769345 0.7860193 0.8964797 0.8964797 :EIG00046: 0.9782774 1.0163979 1.1124211 1.1124211 1.1409951 :EIG00051: 1.1766187 1.1766187 1.2379851 1.2586525 1.3678639 :EIG00056: 1.3678639 1.3715479 1.3807144 1.4344369 1.6628150 :EIG00061: 1.6970176 1.7313674 1.7445790 1.7445790 1.8019260 :EIG00066: 1.8019260 1.8131000 1.8489287 1.9446179 1.9446179 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41770 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980965 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4249 6.4707 6.0487 0.0291 2.1339 4.3368 0.0000 1.2699 1.1742 1.2094 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3244 0.0822 0.3983 0.1104 5.9560 0.2110 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.923357 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559910.0101 0.0092 0.5278 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1032 1.5395 0.1155 0.0526 0.1867 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.946300 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724155 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0728 0.1136 0.0565 0.1856 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.084626 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06093438 1 5 9.23489489 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29284121 0.02240697 0.00162180 0.00178258 0.01226015 0.02240697 1.22055257 0.00061995 0.00130523 0.00091960 0.00162180 0.00061995 1.19775413 -0.00160610 0.03149457 0.00178258 0.00130523 -0.00160610 1.18299019 0.03217303 0.01226015 0.00091960 0.03149457 0.03217303 1.16679628 :NCOR 6.06088963 2 5 9.23482650 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29282923 -0.02246080 0.00178583 -0.00162229 0.01225911 -0.02246080 1.22055504 -0.00129764 0.00061492 -0.00092129 0.00178583 -0.00129764 1.18308699 0.00160380 0.03218205 -0.00162229 0.00061492 0.00160380 1.19763315 -0.03150322 0.01225911 -0.00092129 0.03218205 -0.03150322 1.16678523 # Ratio to renormalize= 1.000000032706 rho-rho_expected=-0.000002191304 :SUM : SUM OF EIGENVALUES = -92.014197068 :XSUM : SUM OF EIGENVALUES = -92.018631180 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.538806781 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975502467 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.581935494 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.853911347 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.310852059 # Tr(Sigma*G)/2= 69.7811301925 # Tr(Sigma*G)/2-Phidc= -70.529721867 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4091790836 # Tr(log(-Gimp))= -27.0123309286 # Eimpurity= -94.1825738975 69.7811301925 :XEORB -4.73398776152 :EORB -10.3676787965 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535738019 Ry :2S 001: 2S -59.469426755 Ry :2PP001: 2P* -51.170677716 Ry :2P 001: 2P -50.253336283 Ry :3S 001: 3S -6.128928702 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.837500610 0.000000000 0.000000000 739.837500610 :1S 002: 1S -860.276534729 Ry :2S 002: 2S -108.409570654 Ry :2PP002: 2P* -96.766066666 Ry :2P 002: 2P -94.078791307 Ry :3S 002: 3S -13.166694108 Ry :3PP002: 3P* -9.255683674 Ry :3P 002: 3P -8.886644532 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071095242 Ry :2S 003: 2S -25.192734632 Ry :2PP003: 2P* -19.947979994 Ry :2P 003: 2P -19.735409180 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909809 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518573 0.000000 14883.360698 14889.879270 :RTO002: 2 39.815438 0.000000 34991.543540 35031.358978 :RTO003: 3 46.725868 0.000000 5093.991492 5140.717360 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9800628 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689654 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7771741 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686198 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241014 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005374 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002219 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000312 :DIS : CHARGE DISTANCE ( 0.0005374 for atom 1 spin 1) 0.0003099 :BIG check (qbig,qrms,qtot) 0.179D-03 0.260D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.280479992734918E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.506D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.277D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7771895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686284 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241027 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72562564 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.763 0.000 0.000 -224.763 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.763 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.762911990 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE882:882. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30410E+00 :EFG001: EFG = 0.80232 *10**21 V / m**2 V20 TOT/SRF= 0.69483 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40116 0.00000 0.00000 -0.40116 0.00000 0.00000 0.00000 -0.40116 0.00000 0.00000 -0.40116 0.00000 0.00000 0.00000 0.80232 0.00000 0.00000 0.80232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11530E+00 :EFG002: EFG = -1.93872 *10**21 V / m**2 V20 TOT/SRF= -1.67898 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96936 0.00000 0.00000 0.96936 0.00000 0.00000 0.00000 0.96936 0.00000 0.00000 0.96936 0.00000 0.00000 0.00000 -1.93872 0.00000 0.00000 -1.93872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36244E+00 :EFG003: EFG = -1.12418 *10**21 V / m**2 V20 TOT/SRF= -0.97357 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56209 0.00000 0.00000 0.56209 0.00000 0.00000 0.00000 0.56209 0.00000 0.00000 0.56209 0.00000 0.00000 0.00000 -1.12418 0.00000 0.00000 -1.12418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.753322701 0.000000000 0.000000000 -964.753322701 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198938E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198938E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481639E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481639E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949048E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949048E-02 :DEN : DENSITY INTEGRAL = -6463.77779119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11845 -0.11845 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72015 -0.11845 -0.60170 v5,v5c,v5x -0.72015 -0.11845 -0.60170 :VZERY:v0,v0c,v0x -1.54041 -0.84059 -0.69983 v5,v5c,v5x -1.54041 -0.84059 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6406 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1763 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 146 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6397043 -3.6397043 -3.6329253 -3.6329253 -3.6274470 :EIG00006: -3.6259559 -2.1735985 -2.1734481 -2.1730453 -2.1730453 :EIG00011: -2.1729769 -2.1729769 -2.1724334 -2.1724052 -2.1719212 :EIG00016: -2.1718596 -1.8279059 -0.6218781 -0.6101284 -0.6101284 :EIG00021: -0.4977480 -0.3871251 0.0139379 0.0577962 0.0910977 :EIG00026: 0.0910977 0.1036888 0.1878322 0.1878322 0.2282501 :EIG00031: 0.2509743 0.2600816 0.3050336 0.3359826 0.3359826 :EIG00036: 0.5063830 0.5572377 0.5572377 0.6214745 0.6779718 :EIG00041: 0.7197335 0.7769265 0.7860215 0.8964802 0.8964802 :EIG00046: 0.9782767 1.0164051 1.1124230 1.1124230 1.1409968 :EIG00051: 1.1766187 1.1766187 1.2379849 1.2586546 1.3678618 :EIG00056: 1.3678618 1.3715470 1.3807136 1.4344328 1.6628133 :EIG00061: 1.6970134 1.7313714 1.7445780 1.7445780 1.8019262 :EIG00066: 1.8019262 1.8131011 1.8489301 1.9446194 1.9446194 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41768 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0488 0.0291 2.1339 4.3368 0.0000 1.2699 1.1742 1.2094 2.3953 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3244 0.0822 0.3983 0.1104 5.9562 0.2109 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.921776 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0101 0.0092 0.5277 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1032 1.5394 0.1155 0.0526 0.1866 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.945814 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724145 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1175 0.0728 0.1136 0.0565 0.1856 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.084568 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06106291 1 5 9.23509128 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29287091 0.02240674 0.00162218 0.00178485 0.01225880 0.02240674 1.22055780 0.00061996 0.00130540 0.00091961 0.00162218 0.00061996 1.19779576 -0.00160615 0.03149706 0.00178485 0.00130540 -0.00160615 1.18303049 0.03217132 0.01225880 0.00091961 0.03149706 0.03217132 1.16680795 :NCOR 6.06101816 2 5 9.23502289 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29285893 -0.02246057 0.00178810 -0.00162267 0.01225776 -0.02246057 1.22056027 -0.00129781 0.00061492 -0.00092130 0.00178810 -0.00129781 1.18312735 0.00160386 0.03218033 -0.00162267 0.00061492 0.00160386 1.19767472 -0.03150570 0.01225776 -0.00092130 0.03218033 -0.03150570 1.16679689 # Ratio to renormalize= 1.000000032437 rho-rho_expected=-0.000002173288 :SUM : SUM OF EIGENVALUES = -92.014632209 :XSUM : SUM OF EIGENVALUES = -92.019066534 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539150343 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975865461 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.582351415 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.854320484 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.310852059 # Tr(Sigma*G)/2= 69.7811301925 # Tr(Sigma*G)/2-Phidc= -70.529721867 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4091790836 # Tr(log(-Gimp))= -27.0123309286 # Eimpurity= -94.1825738975 69.7811301925 :XEORB -4.73398776152 :EORB -10.3676787965 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535767597 Ry :2S 001: 2S -59.469455815 Ry :2PP001: 2P* -51.170706927 Ry :2P 001: 2P -50.253365479 Ry :3S 001: 3S -6.128952037 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.918594642 0.000000000 0.000000000 739.918594642 :1S 002: 1S -860.276528001 Ry :2S 002: 2S -108.409564570 Ry :2PP002: 2P* -96.766060484 Ry :2P 002: 2P -94.078785139 Ry :3S 002: 3S -13.166689020 Ry :3PP002: 3P* -9.255678610 Ry :3P 002: 3P -8.886639492 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071087243 Ry :2S 003: 2S -25.192726802 Ry :2PP003: 2P* -19.947972145 Ry :2P 003: 2P -19.735401331 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909810 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518640 0.000000 14883.360832 14889.879472 :RTO002: 2 39.815349 0.000000 34991.543501 35031.358851 :RTO003: 3 46.725827 0.000000 5093.991490 5140.717318 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740612 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802028 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689102 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241446 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7771895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686284 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241027 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003572 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001802 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000238 :DIS : CHARGE DISTANCE ( 0.0003572 for atom 1 spin 1) 0.0002197 :BIG check (qbig,qrms,qtot) 0.119D-03 0.179D-03 0.220D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.873107993235743E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19181 DISTAN 0.444D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.222D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.425D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.310D-01 0.200D+00 0.145D+00 0.310D-01 :DIRM : MEMORY 1/8 RESCALE 4.247 RED 0.806 PRED 1.000 NEXT 0.690 :INFO : DMIXM and Projections 0.310D-01 0.690D+00 :DIRP : |BROYD|= 0.974D-04 |PRATT|= 0.344D-04 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.402D-03 |PRATT|= 0.144D-03 ANGLE= 2.0 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7772265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806808 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686528 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241063 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72567779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.835 0.000 0.000 -224.835 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.835 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.834728059 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE883:883. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.80623 *10**21 V / m**2 V20 TOT/SRF= 0.69821 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40311 0.00000 0.00000 -0.40311 0.00000 0.00000 0.00000 -0.40311 0.00000 0.00000 -0.40311 0.00000 0.00000 0.00000 0.80623 0.00000 0.00000 0.80623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11530E+00 :EFG002: EFG = -1.93770 *10**21 V / m**2 V20 TOT/SRF= -1.67810 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96885 0.00000 0.00000 0.96885 0.00000 0.00000 0.00000 0.96885 0.00000 0.00000 0.96885 0.00000 0.00000 0.00000 -1.93770 0.00000 0.00000 -1.93770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36246E+00 :EFG003: EFG = -1.12415 *10**21 V / m**2 V20 TOT/SRF= -0.97354 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56208 0.00000 0.00000 0.56208 0.00000 0.00000 0.00000 0.56208 0.00000 0.00000 0.56208 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.130578610 0.000000000 0.000000000 -965.130578610 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198977E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198977E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481686E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481686E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949084E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949084E-02 :DEN : DENSITY INTEGRAL = -6463.77611350 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11843 -0.11843 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72013 -0.11843 -0.60170 v5,v5c,v5x -0.72013 -0.11843 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84059 -0.69983 v5,v5c,v5x -1.54042 -0.84059 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6407 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1763 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6397542 -3.6397542 -3.6329753 -3.6329753 -3.6275121 :EIG00006: -3.6260211 -2.1735848 -2.1734345 -2.1730318 -2.1730318 :EIG00011: -2.1729634 -2.1729634 -2.1724196 -2.1723915 -2.1719077 :EIG00016: -2.1718462 -1.8278867 -0.6218610 -0.6101089 -0.6101089 :EIG00021: -0.4977543 -0.3871266 0.0139228 0.0577703 0.0910608 :EIG00026: 0.0910608 0.1036475 0.1877957 0.1877957 0.2281987 :EIG00031: 0.2509445 0.2600370 0.3049875 0.3359587 0.3359587 :EIG00036: 0.5063788 0.5572260 0.5572260 0.6214755 0.6779820 :EIG00041: 0.7197175 0.7769062 0.7860274 0.8964818 0.8964818 :EIG00046: 0.9782747 1.0164240 1.1124283 1.1124283 1.1410013 :EIG00051: 1.1766191 1.1766191 1.2379849 1.2586600 1.3678565 :EIG00056: 1.3678565 1.3715450 1.3807115 1.4344229 1.6628089 :EIG00061: 1.6970026 1.7313818 1.7445753 1.7445753 1.8019271 :EIG00066: 1.8019271 1.8131041 1.8489338 1.9446236 1.9446236 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981449 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0492 0.0291 2.1339 4.3368 0.0000 1.2700 1.1742 1.2094 2.3955 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1104 5.9565 0.2109 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.916616 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769630 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5393 0.1155 0.0526 0.1866 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.944663 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0728 0.1136 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.084417 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06137767 1 5 9.23557147 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29295442 0.02240580 0.00162283 0.00178973 0.01225549 0.02240580 1.22056218 0.00061997 0.00130584 0.00091966 0.00162283 0.00061997 1.19790370 -0.00160615 0.03150333 0.00178973 0.00130584 -0.00160615 1.18313438 0.03216765 0.01225549 0.00091966 0.03150333 0.03216765 1.16682298 :NCOR 6.06133291 2 5 9.23550306 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29294244 -0.02245964 0.00179297 -0.00162333 0.01225445 -0.02245964 1.22056465 -0.00129825 0.00061494 -0.00092135 0.00179297 -0.00129825 1.18323139 0.00160386 0.03217666 -0.00162333 0.00061494 0.00160386 1.19778251 -0.03151197 0.01225445 -0.00092135 0.03217666 -0.03151197 1.16681192 # Ratio to renormalize= 1.000000032626 rho-rho_expected=-0.000002185963 :SUM : SUM OF EIGENVALUES = -92.015645297 :XSUM : SUM OF EIGENVALUES = -92.020080142 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539936279 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.976703652 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.583312768 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.855267570 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.310852059 # Tr(Sigma*G)/2= 69.7811301925 # Tr(Sigma*G)/2-Phidc= -70.529721867 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4091790836 # Tr(log(-Gimp))= -27.0123309286 # Eimpurity= -94.1825738975 69.7811301925 :XEORB -4.73398776152 :EORB -10.3676787965 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535834973 Ry :2S 001: 2S -59.469522734 Ry :2PP001: 2P* -51.170774057 Ry :2P 001: 2P -50.253432587 Ry :3S 001: 3S -6.129008284 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.115524012 0.000000000 0.000000000 740.115524012 :1S 002: 1S -860.276509523 Ry :2S 002: 2S -108.409547861 Ry :2PP002: 2P* -96.766043512 Ry :2P 002: 2P -94.078768202 Ry :3S 002: 3S -13.166674858 Ry :3PP002: 3P* -9.255664513 Ry :3P 002: 3P -8.886625457 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071066445 Ry :2S 003: 2S -25.192706423 Ry :2PP003: 2P* -19.947951717 Ry :2P 003: 2P -19.735380907 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909812 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518820 0.000000 14883.361093 14889.879913 :RTO002: 2 39.815111 0.000000 34991.543398 35031.358509 :RTO003: 3 46.725725 0.000000 5093.991484 5140.717209 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7736732 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805475 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687727 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241183 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7772265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806808 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686528 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241063 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002009 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000769 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000057 :DIS : CHARGE DISTANCE ( 0.0002009 for atom 1 spin 1) 0.0001123 :BIG check (qbig,qrms,qtot) 0.670D-04 0.962D-04 0.112D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.506279999201635E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19184 DISTAN 0.300D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.145D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.419D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.474D-01 0.200D+00 0.119D+00 0.474D-01 :DIRM : MEMORY 2/8 RESCALE 4.190 RED 0.654 PRED 0.690 NEXT 0.839 :INFO : DMIXM and Projections 0.474D-01 0.839D+00 :DIRP : |BROYD|= 0.956D-04 |PRATT|= 0.350D-04 ANGLE= 1.3 DEGREES :DIRB : |BROYD|= 0.398D-03 |PRATT|= 0.144D-03 ANGLE= 2.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7772263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806653 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686677 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241077 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72580639 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.015 0.000 0.000 -225.015 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.015 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.015054598 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE884:884. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.81076 *10**21 V / m**2 V20 TOT/SRF= 0.70214 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40538 0.00000 0.00000 -0.40538 0.00000 0.00000 0.00000 -0.40538 0.00000 0.00000 -0.40538 0.00000 0.00000 0.00000 0.81076 0.00000 0.00000 0.81076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11530E+00 :EFG002: EFG = -1.93619 *10**21 V / m**2 V20 TOT/SRF= -1.67679 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96809 0.00000 0.00000 0.96809 0.00000 0.00000 0.00000 0.96809 0.00000 0.00000 0.96809 0.00000 0.00000 0.00000 -1.93619 0.00000 0.00000 -1.93619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36247E+00 :EFG003: EFG = -1.12411 *10**21 V / m**2 V20 TOT/SRF= -0.97351 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56205 0.00000 0.00000 0.56205 0.00000 0.00000 0.00000 0.56205 0.00000 0.00000 0.56205 0.00000 0.00000 0.00000 -1.12411 0.00000 0.00000 -1.12411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.151619196 0.000000000 0.000000000 -965.151619196 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198996E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198996E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481823E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481823E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949117E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949117E-02 :DEN : DENSITY INTEGRAL = -6463.77693086 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11842 -0.11842 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72012 -0.11842 -0.60170 v5,v5c,v5x -0.72012 -0.11842 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84059 -0.69983 v5,v5c,v5x -1.54042 -0.84059 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6407 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1763 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6397480 -3.6397480 -3.6329690 -3.6329690 -3.6275249 :EIG00006: -3.6260338 -2.1735770 -2.1734267 -2.1730244 -2.1730244 :EIG00011: -2.1729560 -2.1729560 -2.1724118 -2.1723836 -2.1719005 :EIG00016: -2.1718389 -1.8278811 -0.6218560 -0.6101032 -0.6101032 :EIG00021: -0.4977546 -0.3871249 0.0139210 0.0577731 0.0910565 :EIG00026: 0.0910565 0.1036514 0.1877919 0.1877919 0.2281899 :EIG00031: 0.2509403 0.2600438 0.3049943 0.3359563 0.3359563 :EIG00036: 0.5063818 0.5572269 0.5572269 0.6214766 0.6779846 :EIG00041: 0.7197181 0.7769016 0.7860298 0.8964837 0.8964837 :EIG00046: 0.9782735 1.0164295 1.1124311 1.1124311 1.1410037 :EIG00051: 1.1766203 1.1766203 1.2379869 1.2586622 1.3678558 :EIG00056: 1.3678558 1.3715455 1.3807110 1.4344236 1.6628070 :EIG00061: 1.6970003 1.7313847 1.7445748 1.7445748 1.8019287 :EIG00066: 1.8019287 1.8131054 1.8489355 1.9446256 1.9446256 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981476 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0492 0.0291 2.1339 4.3368 0.0000 1.2701 1.1742 1.2094 2.3956 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1104 5.9565 0.2109 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.911001 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5393 0.1155 0.0526 0.1866 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.944784 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0728 0.1136 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.084373 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06139551 1 5 9.23559553 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29300361 0.02240427 0.00162169 0.00178715 0.01225529 0.02240427 1.22052773 0.00061993 0.00130602 0.00091974 0.00162169 0.00061993 1.19793457 -0.00160563 0.03150447 0.00178715 0.00130602 -0.00160563 1.18316171 0.03216975 0.01225529 0.00091974 0.03150447 0.03216975 1.16676789 :NCOR 6.06135074 2 5 9.23552711 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29299162 -0.02245810 0.00179040 -0.00162219 0.01225425 -0.02245810 1.22053020 -0.00129843 0.00061490 -0.00092143 0.00179040 -0.00129843 1.18325876 0.00160334 0.03217876 -0.00162219 0.00061490 0.00160334 1.19781333 -0.03151310 0.01225425 -0.00092143 0.03217876 -0.03151310 1.16675683 # Ratio to renormalize= 1.000000032474 rho-rho_expected=-0.000002175760 :SUM : SUM OF EIGENVALUES = -92.015485054 :XSUM : SUM OF EIGENVALUES = -92.019920023 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539751730 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.976540958 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.583130795 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.855094190 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.310852059 # Tr(Sigma*G)/2= 69.7811301925 # Tr(Sigma*G)/2-Phidc= -70.529721867 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4091790836 # Tr(log(-Gimp))= -27.0123309286 # Eimpurity= -94.1825738975 69.7811301925 :XEORB -4.73398776152 :EORB -10.3676787965 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535818199 Ry :2S 001: 2S -59.469509156 Ry :2PP001: 2P* -51.170759861 Ry :2P 001: 2P -50.253418450 Ry :3S 001: 3S -6.129007747 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.112673095 0.000000000 0.000000000 740.112673095 :1S 002: 1S -860.276500394 Ry :2S 002: 2S -108.409539594 Ry :2PP002: 2P* -96.766035139 Ry :2P 002: 2P -94.078759843 Ry :3S 002: 3S -13.166667051 Ry :3PP002: 3P* -9.255656731 Ry :3P 002: 3P -8.886617691 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071060559 Ry :2S 003: 2S -25.192700565 Ry :2PP003: 2P* -19.947945855 Ry :2P 003: 2P -19.735375046 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909811 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518895 0.000000 14883.360832 14889.879728 :RTO002: 2 39.815007 0.000000 34991.543368 35031.358375 :RTO003: 3 46.725708 0.000000 5093.991484 5140.717192 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7736585 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805743 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687552 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241143 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7772263 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806653 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686677 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241077 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000571 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000034 :DIS : CHARGE DISTANCE ( 0.0001558 for atom 1 spin 1) 0.0000858 :BIG check (qbig,qrms,qtot) 0.519D-04 0.742D-04 0.858D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.835237122028703E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19186 DISTAN 0.238D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.112D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.415D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.614D-01 0.200D+00 0.388D+00 0.614D-01 :DIRM : MEMORY 3/8 RESCALE 4.147 RED 0.773 PRED 0.839 NEXT 0.257 :INFO : DMIXM and Projections 0.614D-01 0.257D+00 :DIRP : |BROYD|= 0.302D-03 |PRATT|= 0.356D-04 ANGLE= 1.4 DEGREES :DIRB : |BROYD|= 0.125D-02 |PRATT|= 0.144D-03 ANGLE= 2.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7772217 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806206 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687129 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241113 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72581698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.039 0.000 0.000 -225.039 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.039 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.038946101 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE885:885. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.82447 *10**21 V / m**2 V20 TOT/SRF= 0.71401 -0.04360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41224 0.00000 0.00000 -0.41224 0.00000 0.00000 0.00000 -0.41224 0.00000 0.00000 -0.41224 0.00000 0.00000 0.00000 0.82447 0.00000 0.00000 0.82447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.93117 *10**21 V / m**2 V20 TOT/SRF= -1.67244 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96558 0.00000 0.00000 0.96558 0.00000 0.00000 0.00000 0.96558 0.00000 0.00000 0.96558 0.00000 0.00000 0.00000 -1.93117 0.00000 0.00000 -1.93117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12395 *10**21 V / m**2 V20 TOT/SRF= -0.97337 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56198 0.00000 0.00000 0.56198 0.00000 0.00000 0.00000 0.56198 0.00000 0.00000 0.56198 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.107695204 0.000000000 0.000000000 -965.107695204 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199024E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199024E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482273E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482273E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949219E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949219E-02 :DEN : DENSITY INTEGRAL = -6463.77968655 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72011 -0.11841 -0.60170 v5,v5c,v5x -0.72011 -0.11841 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84060 -0.69983 v5,v5c,v5x -1.54042 -0.84060 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6407 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1763 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 138 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6397219 -3.6397219 -3.6329427 -3.6329427 -3.6275572 :EIG00006: -3.6260662 -2.1735539 -2.1734035 -2.1730027 -2.1730027 :EIG00011: -2.1729343 -2.1729343 -2.1723885 -2.1723603 -2.1718792 :EIG00016: -2.1718177 -1.8278667 -0.6218429 -0.6100887 -0.6100887 :EIG00021: -0.4977538 -0.3871190 0.0139171 0.0577856 0.0910476 :EIG00026: 0.0910476 0.1036690 0.1877850 0.1877850 0.2281686 :EIG00031: 0.2509304 0.2600711 0.3050218 0.3359520 0.3359520 :EIG00036: 0.5063918 0.5572313 0.5572313 0.6214800 0.6779911 :EIG00041: 0.7197227 0.7768899 0.7860364 0.8964892 0.8964892 :EIG00046: 0.9782697 1.0164434 1.1124391 1.1124391 1.1410105 :EIG00051: 1.1766241 1.1766241 1.2379933 1.2586681 1.3678541 :EIG00056: 1.3678541 1.3715472 1.3807101 1.4344274 1.6628021 :EIG00061: 1.6969947 1.7313922 1.7445740 1.7445740 1.8019336 :EIG00066: 1.8019336 1.8131089 1.8489405 1.9446315 1.9446315 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981518 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0492 0.0291 2.1339 4.3368 0.0000 1.2702 1.1740 1.2092 2.3957 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1104 5.9565 0.2109 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.893764 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0101 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5392 0.1155 0.0526 0.1866 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.945392 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724105 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0728 0.1136 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.084268 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06141377 1 5 9.23561330 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29315006 0.02239953 0.00161793 0.00177820 0.01225510 0.02239953 1.22041818 0.00061980 0.00130654 0.00091998 0.00161793 0.00061980 1.19801939 -0.00160404 0.03150718 0.00177820 0.00130654 -0.00160404 1.18323570 0.03217696 0.01225510 0.00091998 0.03150718 0.03217696 1.16659044 :NCOR 6.06136897 2 5 9.23554484 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29313806 -0.02245335 0.00178144 -0.00161842 0.01225406 -0.02245335 1.22042065 -0.00129895 0.00061477 -0.00092167 0.00178144 -0.00129895 1.18333285 0.00160175 0.03218597 -0.00161842 0.00061477 0.00160175 1.19789802 -0.03151582 0.01225406 -0.00092167 0.03218597 -0.03151582 1.16657937 # Ratio to renormalize= 1.000000032629 rho-rho_expected=-0.000002186150 :SUM : SUM OF EIGENVALUES = -92.014847808 :XSUM : SUM OF EIGENVALUES = -92.019283077 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539066326 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975916722 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.582432681 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.854423798 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.310852059 # Tr(Sigma*G)/2= 69.7811301925 # Tr(Sigma*G)/2-Phidc= -70.529721867 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4091790836 # Tr(log(-Gimp))= -27.0123309286 # Eimpurity= -94.1825738975 69.7811301925 :XEORB -4.73398776152 :EORB -10.3676787965 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535758140 Ry :2S 001: 2S -59.469458598 Ry :2PP001: 2P* -51.170707417 Ry :2P 001: 2P -50.253366185 Ry :3S 001: 3S -6.128999021 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.040405256 0.000000000 0.000000000 740.040405256 :1S 002: 1S -860.276474575 Ry :2S 002: 2S -108.409516151 Ry :2PP002: 2P* -96.766011426 Ry :2P 002: 2P -94.078736166 Ry :3S 002: 3S -13.166644053 Ry :3PP002: 3P* -9.255633797 Ry :3P 002: 3P -8.886594781 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071045911 Ry :2S 003: 2S -25.192685822 Ry :2PP003: 2P* -19.947931123 Ry :2P 003: 2P -19.735360313 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909809 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519109 0.000000 14883.359993 14889.879102 :RTO002: 2 39.814694 0.000000 34991.543305 35031.357999 :RTO003: 3 46.725671 0.000000 5093.991484 5140.717155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7736606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806164 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687164 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7772217 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806206 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687129 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241113 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000371 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000231 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000063 :DIS : CHARGE DISTANCE ( 0.0000371 for atom 1 spin 1) 0.0000253 :BIG check (qbig,qrms,qtot) 0.124D-04 0.196D-04 0.253D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.265808703918309E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19191 DISTAN 0.807D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.258D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.393D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.123D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 4/8 RESCALE 3.934 RED 0.238 PRED 0.257 NEXT 0.963 :INFO : DMIXM and Projections 0.104D+00 0.963D+00 :DIRP : |BROYD|= 0.249D-04 |PRATT|= 0.194D-04 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.723D-04 |PRATT|= 0.577D-04 ANGLE= 12.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7772225 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806195 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687139 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241107 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72583465 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.067 0.000 0.000 -225.067 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.067 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.067289948 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE886:886. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.82392 *10**21 V / m**2 V20 TOT/SRF= 0.71354 -0.04360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41196 0.00000 0.00000 -0.41196 0.00000 0.00000 0.00000 -0.41196 0.00000 0.00000 -0.41196 0.00000 0.00000 0.00000 0.82392 0.00000 0.00000 0.82392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.93060 *10**21 V / m**2 V20 TOT/SRF= -1.67195 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96530 0.00000 0.00000 0.96530 0.00000 0.00000 0.00000 0.96530 0.00000 0.00000 0.96530 0.00000 0.00000 0.00000 -1.93060 0.00000 0.00000 -1.93060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12392 *10**21 V / m**2 V20 TOT/SRF= -0.97335 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56196 0.00000 0.00000 0.56196 0.00000 0.00000 0.00000 0.56196 0.00000 0.00000 0.56196 0.00000 0.00000 0.00000 -1.12392 0.00000 0.00000 -1.12392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.993324337 0.000000000 0.000000000 -964.993324337 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198971E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198971E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482311E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482311E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949226E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949226E-02 :DEN : DENSITY INTEGRAL = -6463.77961649 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72011 -0.11841 -0.60170 v5,v5c,v5x -0.72011 -0.11841 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84060 -0.69983 v5,v5c,v5x -1.54042 -0.84060 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6407 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1763 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6397210 -3.6397210 -3.6329418 -3.6329418 -3.6275559 :EIG00006: -3.6260649 -2.1735541 -2.1734037 -2.1730032 -2.1730032 :EIG00011: -2.1729348 -2.1729348 -2.1723887 -2.1723605 -2.1718798 :EIG00016: -2.1718182 -1.8278689 -0.6218446 -0.6100909 -0.6100909 :EIG00021: -0.4977525 -0.3871181 0.0139174 0.0577865 0.0910490 :EIG00026: 0.0910490 0.1036702 0.1877863 0.1877863 0.2281700 :EIG00031: 0.2509307 0.2600723 0.3050227 0.3359532 0.3359532 :EIG00036: 0.5063918 0.5572318 0.5572318 0.6214802 0.6779901 :EIG00041: 0.7197238 0.7768910 0.7860357 0.8964889 0.8964889 :EIG00046: 0.9782697 1.0164413 1.1124386 1.1124386 1.1410099 :EIG00051: 1.1766239 1.1766239 1.2379934 1.2586674 1.3678542 :EIG00056: 1.3678542 1.3715472 1.3807109 1.4344283 1.6628030 :EIG00061: 1.6969958 1.7313909 1.7445745 1.7445745 1.8019336 :EIG00066: 1.8019336 1.8131085 1.8489399 1.9446311 1.9446311 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981512 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0492 0.0291 2.1339 4.3368 0.0000 1.2702 1.1740 1.2092 2.3957 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3244 0.0822 0.3983 0.1104 5.9565 0.2109 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.893893 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769576 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0101 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5392 0.1155 0.0526 0.1866 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.945548 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0728 0.1136 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.084301 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06140927 1 5 9.23560638 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29314867 0.02239959 0.00161783 0.00177789 0.01225526 0.02239959 1.22041951 0.00061979 0.00130653 0.00091998 0.00161783 0.00061979 1.19801725 -0.00160417 0.03150688 0.00177789 0.00130653 -0.00160417 1.18323353 0.03217718 0.01225526 0.00091998 0.03150688 0.03217718 1.16659031 :NCOR 6.06136447 2 5 9.23553792 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29313668 -0.02245341 0.00178113 -0.00161832 0.01225422 -0.02245341 1.22042199 -0.00129894 0.00061476 -0.00092167 0.00178113 -0.00129894 1.18333067 0.00160188 0.03218619 -0.00161832 0.00061476 0.00160188 1.19789588 -0.03151551 0.01225422 -0.00092167 0.03218619 -0.03151551 1.16657925 # Ratio to renormalize= 1.000000032618 rho-rho_expected=-0.000002185405 :SUM : SUM OF EIGENVALUES = -92.014830449 :XSUM : SUM OF EIGENVALUES = -92.019265689 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539054526 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975900900 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.582419315 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.854408483 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.310852059 # Tr(Sigma*G)/2= 69.7811301925 # Tr(Sigma*G)/2-Phidc= -70.529721867 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4091790836 # Tr(log(-Gimp))= -27.0123309286 # Eimpurity= -94.1825738975 69.7811301925 :XEORB -4.73398776152 :EORB -10.3676787965 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535759982 Ry :2S 001: 2S -59.469459144 Ry :2PP001: 2P* -51.170708149 Ry :2P 001: 2P -50.253366900 Ry :3S 001: 3S -6.128998017 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.971563074 0.000000000 0.000000000 739.971563074 :1S 002: 1S -860.276476584 Ry :2S 002: 2S -108.409517885 Ry :2PP002: 2P* -96.766013222 Ry :2P 002: 2P -94.078737954 Ry :3S 002: 3S -13.166644559 Ry :3PP002: 3P* -9.255634283 Ry :3P 002: 3P -8.886595241 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071048735 Ry :2S 003: 2S -25.192688429 Ry :2PP003: 2P* -19.947933755 Ry :2P 003: 2P -19.735362943 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909809 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519100 0.000000 14883.360031 14889.879131 :RTO002: 2 39.814679 0.000000 34991.543343 35031.358023 :RTO003: 3 46.725680 0.000000 5093.991487 5140.717167 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7736690 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7772225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806195 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687139 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241107 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000166 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000041 :DIS : CHARGE DISTANCE ( 0.0000339 for atom 1 spin 1) 0.0000210 :BIG check (qbig,qrms,qtot) 0.113D-04 0.169D-04 0.210D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.228720509495857E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19191 DISTAN 0.667D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.223D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.383D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.121D+00 0.200D+00 0.275D+00 0.121D+00 :DIRM : MEMORY 5/8 RESCALE 3.826 RED 0.858 PRED 0.963 NEXT 0.364 :INFO : DMIXM and Projections 0.121D+00 0.364D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.181D-04 ANGLE= 7.0 DEGREES :DIRB : |BROYD|= 0.355D-03 |PRATT|= 0.576D-04 ANGLE= 14.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7772313 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806105 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687196 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241084 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72583217 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.022 0.000 0.000 -225.022 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.022 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.021761263 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE887:887. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.82120 *10**21 V / m**2 V20 TOT/SRF= 0.71118 -0.04360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41060 0.00000 0.00000 -0.41060 0.00000 0.00000 0.00000 -0.41060 0.00000 0.00000 -0.41060 0.00000 0.00000 0.00000 0.82120 0.00000 0.00000 0.82120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92785 *10**21 V / m**2 V20 TOT/SRF= -1.66957 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96392 0.00000 0.00000 0.96392 0.00000 0.00000 0.00000 0.96392 0.00000 0.00000 0.96392 0.00000 0.00000 0.00000 -1.92785 0.00000 0.00000 -1.92785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36247E+00 :EFG003: EFG = -1.12379 *10**21 V / m**2 V20 TOT/SRF= -0.97323 -0.03390 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.556222720 0.000000000 0.000000000 -964.556222720 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198706E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198706E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482500E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482500E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949267E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949267E-02 :DEN : DENSITY INTEGRAL = -6463.77906453 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11842 -0.11842 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72012 -0.11842 -0.60170 v5,v5c,v5x -0.72012 -0.11842 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84060 -0.69983 v5,v5c,v5x -1.54042 -0.84060 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6407 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1763 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6397233 -3.6397233 -3.6329441 -3.6329441 -3.6275561 :EIG00006: -3.6260651 -2.1735544 -2.1734041 -2.1730049 -2.1730049 :EIG00011: -2.1729365 -2.1729365 -2.1723891 -2.1723609 -2.1718819 :EIG00016: -2.1718203 -1.8278755 -0.6218496 -0.6100979 -0.6100979 :EIG00021: -0.4977483 -0.3871149 0.0139171 0.0577871 0.0910509 :EIG00026: 0.0910509 0.1036697 0.1877882 0.1877882 0.2281708 :EIG00031: 0.2509291 0.2600712 0.3050204 0.3359556 0.3359556 :EIG00036: 0.5063907 0.5572325 0.5572325 0.6214814 0.6779875 :EIG00041: 0.7197265 0.7768939 0.7860334 0.8964877 0.8964877 :EIG00046: 0.9782699 1.0164346 1.1124372 1.1124372 1.1410078 :EIG00051: 1.1766232 1.1766232 1.2379936 1.2586656 1.3678542 :EIG00056: 1.3678542 1.3715470 1.3807139 1.4344305 1.6628067 :EIG00061: 1.6969995 1.7313869 1.7445763 1.7445763 1.8019334 :EIG00066: 1.8019334 1.8131073 1.8489378 1.9446296 1.9446296 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981523 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0492 0.0291 2.1339 4.3368 0.0000 1.2702 1.1740 1.2093 2.3957 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3244 0.0822 0.3983 0.1104 5.9565 0.2109 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.894486 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769570 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0101 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1032 1.5392 0.1155 0.0526 0.1866 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.946091 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0728 0.1136 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.084427 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.000006 :NCOR 6.06142626 1 5 9.23563243 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29314715 0.02239989 0.00161759 0.00177736 0.01225559 0.02239989 1.22042954 0.00061975 0.00130651 0.00091998 0.00161759 0.00061975 1.19801757 -0.00160480 0.03150630 0.00177736 0.00130651 -0.00160480 1.18323351 0.03217736 0.01225559 0.00091998 0.03150630 0.03217736 1.16659848 :NCOR 6.06138146 2 5 9.23556396 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29313516 -0.02245371 0.00178060 -0.00161808 0.01225455 -0.02245371 1.22043202 -0.00129893 0.00061472 -0.00092167 0.00178060 -0.00129893 1.18333066 0.00160252 0.03218637 -0.00161808 0.00061472 0.00160252 1.19789621 -0.03151493 0.01225455 -0.00092167 0.03218637 -0.03151493 1.16658741 # Ratio to renormalize= 0.999999910160 rho-rho_expected= 0.000006019310 :SUM : SUM OF EIGENVALUES = -92.014888262 :XSUM : SUM OF EIGENVALUES = -92.019326867 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539112095 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975947201 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.582491761 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.854471635 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.310852059 # Tr(Sigma*G)/2= 69.7811301925 # Tr(Sigma*G)/2-Phidc= -70.529721867 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4091790836 # Tr(log(-Gimp))= -27.0123309286 # Eimpurity= -94.1825738975 69.7811301925 :XEORB -4.73398776152 :EORB -10.3676787965 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535776511 Ry :2S 001: 2S -59.469469422 Ry :2PP001: 2P* -51.170719331 Ry :2P 001: 2P -50.253378002 Ry :3S 001: 3S -6.128999949 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.703737770 0.000000000 0.000000000 739.703737770 :1S 002: 1S -860.276484018 Ry :2S 002: 2S -108.409524396 Ry :2PP002: 2P* -96.766019955 Ry :2P 002: 2P -94.078744658 Ry :3S 002: 3S -13.166646235 Ry :3PP002: 3P* -9.255635875 Ry :3P 002: 3P -8.886596721 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071057806 Ry :2S 003: 2S -25.192696726 Ry :2PP003: 2P* -19.947942141 Ry :2P 003: 2P -19.735371324 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909810 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519079 0.000000 14883.360235 14889.879314 :RTO002: 2 39.814606 0.000000 34991.543494 35031.358100 :RTO003: 3 46.725706 0.000000 5093.991496 5140.717203 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7736629 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806208 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687125 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241104 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99644 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7772313 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806105 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687196 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241084 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000112 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000032 :DIS : CHARGE DISTANCE ( 0.0000217 for atom 1 spin 1) 0.0000138 :BIG check (qbig,qrms,qtot) 0.723D-05 0.110D-04 0.138D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.681238529580536E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19192 DISTAN 0.231D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.977D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.383D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.242D+00 0.200D+00 0.181D+00 0.181D+00 :DIRM : MEMORY 6/8 RESCALE 3.825 RED 0.431 PRED 0.364 NEXT 0.554 :INFO : DMIXM and Projections 0.181D+00 0.554D+00 :DIRP : |BROYD|= 0.150D-04 |PRATT|= 0.939D-05 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 0.497D-04 |PRATT|= 0.370D-04 ANGLE= 33.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.181 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7772315 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806110 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687189 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241088 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72583281 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.852 0.000 0.000 -224.852 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.852 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.852484950 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE888:888. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.82054 *10**21 V / m**2 V20 TOT/SRF= 0.71061 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41027 0.00000 0.00000 -0.41027 0.00000 0.00000 0.00000 -0.41027 0.00000 0.00000 -0.41027 0.00000 0.00000 0.00000 0.82054 0.00000 0.00000 0.82054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92765 *10**21 V / m**2 V20 TOT/SRF= -1.66940 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96383 0.00000 0.00000 0.96383 0.00000 0.00000 0.00000 0.96383 0.00000 0.00000 0.96383 0.00000 0.00000 0.00000 -1.92765 0.00000 0.00000 -1.92765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12380 *10**21 V / m**2 V20 TOT/SRF= -0.97324 -0.03390 V22 TOT/SRF= 0.00000 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 -1.12380 0.00000 0.00000 -1.12380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.612286848 0.000000000 0.000000000 -964.612286848 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198662E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198662E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482533E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482533E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949277E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949277E-02 :DEN : DENSITY INTEGRAL = -6463.77908832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11842 -0.11842 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72012 -0.11842 -0.60170 v5,v5c,v5x -0.72012 -0.11842 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84060 -0.69983 v5,v5c,v5x -1.54042 -0.84060 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6407 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1763 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6397237 -3.6397237 -3.6329445 -3.6329445 -3.6275551 :EIG00006: -3.6260641 -2.1735550 -2.1734047 -2.1730055 -2.1730055 :EIG00011: -2.1729371 -2.1729371 -2.1723896 -2.1723615 -2.1718825 :EIG00016: -2.1718209 -1.8278739 -0.6218483 -0.6100963 -0.6100963 :EIG00021: -0.4977494 -0.3871157 0.0139168 0.0577863 0.0910506 :EIG00026: 0.0910506 0.1036686 0.1877879 0.1877879 0.2281712 :EIG00031: 0.2509297 0.2600705 0.3050196 0.3359550 0.3359550 :EIG00036: 0.5063904 0.5572325 0.5572325 0.6214812 0.6779883 :EIG00041: 0.7197260 0.7768936 0.7860341 0.8964877 0.8964877 :EIG00046: 0.9782702 1.0164360 1.1124376 1.1124376 1.1410079 :EIG00051: 1.1766231 1.1766231 1.2379935 1.2586661 1.3678541 :EIG00056: 1.3678541 1.3715471 1.3807134 1.4344298 1.6628066 :EIG00061: 1.6969991 1.7313880 1.7445762 1.7445762 1.8019333 :EIG00066: 1.8019333 1.8131075 1.8489380 1.9446296 1.9446296 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981519 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0492 0.0291 2.1339 4.3368 0.0000 1.2702 1.1740 1.2093 2.3957 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3244 0.0822 0.3983 0.1104 5.9565 0.2109 0.0225 0.1493 :VZZ001: EFG INSIDE SPHERE 1 = 0.894905 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0101 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5392 0.1155 0.0526 0.1866 0.0089 0.2104 :VZZ002: EFG INSIDE SPHERE 2 = -1.946042 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1174 0.0728 0.1136 0.0565 0.1855 0.0034 0.1702 :VZZ003: EFG INSIDE SPHERE 3 = -1.084415 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06142038 1 5 9.23562373 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29314245 0.02239999 0.00161780 0.00177785 0.01225552 0.02239999 1.22043093 0.00061977 0.00130650 0.00091997 0.00161780 0.00061977 1.19801443 -0.00160482 0.03150627 0.00177785 0.00130650 -0.00160482 1.18323093 0.03217719 0.01225552 0.00091997 0.03150627 0.03217719 1.16660165 :NCOR 6.06137559 2 5 9.23555526 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29313046 -0.02245381 0.00178109 -0.00161829 0.01225448 -0.02245381 1.22043341 -0.00129892 0.00061474 -0.00092166 0.00178109 -0.00129892 1.18332807 0.00160254 0.03218620 -0.00161829 0.00061474 0.00160254 1.19789307 -0.03151490 0.01225448 -0.00092166 0.03218620 -0.03151490 1.16659059 # Ratio to renormalize= 1.000000032576 rho-rho_expected=-0.000002182623 :SUM : SUM OF EIGENVALUES = -92.014902747 :XSUM : SUM OF EIGENVALUES = -92.019337936 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539125380 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.975962746 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.582500570 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.854483325 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.310852059 # Tr(Sigma*G)/2= 69.7811301925 # Tr(Sigma*G)/2-Phidc= -70.529721867 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4091790836 # Tr(log(-Gimp))= -27.0123309286 # Eimpurity= -94.1825738975 69.7811301925 :XEORB -4.73398776152 :EORB -10.3676787965 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535775870 Ry :2S 001: 2S -59.469468479 Ry :2PP001: 2P* -51.170718416 Ry :2P 001: 2P -50.253377084 Ry :3S 001: 3S -6.128999769 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.734565255 0.000000000 0.000000000 739.734565255 :1S 002: 1S -860.276483405 Ry :2S 002: 2S -108.409524106 Ry :2PP002: 2P* -96.766019598 Ry :2P 002: 2P -94.078744309 Ry :3S 002: 3S -13.166646842 Ry :3PP002: 3P* -9.255636482 Ry :3P 002: 3P -8.886597341 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071055565 Ry :2S 003: 2S -25.192694734 Ry :2PP003: 2P* -19.947940122 Ry :2P 003: 2P -19.735369306 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909810 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519086 0.000000 14883.360218 14889.879305 :RTO002: 2 39.814623 0.000000 34991.543469 35031.358093 :RTO003: 3 46.725700 0.000000 5093.991493 5140.717194 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7736617 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687136 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241095 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7772315 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806110 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687189 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241088 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000094 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000075 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000015 :DIS : CHARGE DISTANCE ( 0.0000094 for atom 1 spin 1) 0.0000070 :BIG check (qbig,qrms,qtot) 0.312D-05 0.539D-05 0.704D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.195903627839136E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19192 DISTAN 0.120D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.492D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.382D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.358D+00 0.200D+00 0.231D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 3.818 RED 0.505 PRED 0.554 NEXT 0.432 :INFO : DMIXM and Projections 0.200D+00 0.432D+00 :DIRP : |BROYD|= 0.135D-04 |PRATT|= 0.538D-05 ANGLE= 24.5 DEGREES :DIRB : |BROYD|= 0.456D-04 |PRATT|= 0.207D-04 ANGLE= 30.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7772326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687174 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241091 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72583444 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.878 0.000 0.000 -224.878 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.878 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.877721593 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE889:889. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.81993 *10**21 V / m**2 V20 TOT/SRF= 0.71008 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40997 0.00000 0.00000 -0.40997 0.00000 0.00000 0.00000 -0.40997 0.00000 0.00000 -0.40997 0.00000 0.00000 0.00000 0.81993 0.00000 0.00000 0.81993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92751 *10**21 V / m**2 V20 TOT/SRF= -1.66927 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96376 0.00000 0.00000 0.96376 0.00000 0.00000 0.00000 0.96376 0.00000 0.00000 0.96376 0.00000 0.00000 0.00000 -1.92751 0.00000 0.00000 -1.92751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12382 *10**21 V / m**2 V20 TOT/SRF= -0.97325 -0.03390 V22 TOT/SRF= 0.00000 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 -1.12382 0.00000 0.00000 -1.12382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.663751179 0.000000000 0.000000000 -964.663751179 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198616E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198616E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482566E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482566E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949287E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949287E-02 :DEN : DENSITY INTEGRAL = -6463.77911566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11842 -0.11842 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72012 -0.11842 -0.60170 v5,v5c,v5x -0.72012 -0.11842 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84060 -0.69983 v5,v5c,v5x -1.54042 -0.84060 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6407 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1763 E(BOTTOM)= -0.060 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6397238 -3.6397238 -3.6329446 -3.6329446 -3.6275540 :EIG00006: -3.6260629 -2.1735556 -2.1734053 -2.1730061 -2.1730061 :EIG00011: -2.1729377 -2.1729377 -2.1723903 -2.1723621 -2.1718831 :EIG00016: -2.1718215 -1.8278726 -0.6218472 -0.6100950 -0.6100950 :EIG00021: -0.4977503 -0.3871164 0.0139168 0.0577857 0.0910505 :EIG00026: 0.0910505 0.1036680 0.1877878 0.1877878 0.2281718 :EIG00031: 0.2509303 0.2600701 0.3050192 0.3359547 0.3359547 :EIG00036: 0.5063902 0.5572324 0.5572324 0.6214810 0.6779890 :EIG00041: 0.7197256 0.7768934 0.7860346 0.8964878 0.8964878 :EIG00046: 0.9782705 1.0164371 1.1124378 1.1124378 1.1410080 :EIG00051: 1.1766230 1.1766230 1.2379935 1.2586665 1.3678541 :EIG00056: 1.3678541 1.3715473 1.3807129 1.4344293 1.6628065 :EIG00061: 1.6969990 1.7313889 1.7445761 1.7445761 1.8019332 :EIG00066: 1.8019332 1.8131077 1.8489383 1.9446296 1.9446296 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0487 0.0291 2.1339 4.3369 0.0000 1.2712 1.1729 1.2082 2.3963 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1103 5.9560 0.2108 0.0225 0.1492 :VZZ001: EFG INSIDE SPHERE 1 = 0.809983 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5278 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5393 0.1153 0.0526 0.1865 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.962990 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085210 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06075139 1 5 9.26106886 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29415212 0.02235872 0.00155005 0.00163008 0.01235459 0.02235872 1.21936809 0.00061196 0.00131492 0.00092331 0.00155005 0.00061196 1.19868789 -0.00151509 0.03224603 0.00163008 0.00131492 -0.00151509 1.18309588 0.03246683 0.01235459 0.00092331 0.03224603 0.03246683 1.16544740 :NCOR 6.06046331 2 5 9.26063989 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29406024 -0.02246774 0.00162574 -0.00156580 0.01235784 -0.02246774 1.21936399 -0.00129744 0.00060061 -0.00092895 0.00162574 -0.00129744 1.18370335 0.00153281 0.03243478 -0.00156580 0.00060061 0.00153281 1.19788960 -0.03224172 0.01235784 -0.00092895 0.03243478 -0.03224172 1.16544613 # Ratio to renormalize= 1.000000032544 rho-rho_expected=-0.000002180457 :SUM : SUM OF EIGENVALUES = -92.016310387 :XSUM : SUM OF EIGENVALUES = -92.020751729 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539233812 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.977480474 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.582505068 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.854568407 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.335667941 # Tr(Sigma*G)/2= 69.8155842681 # Tr(Sigma*G)/2-Phidc= -70.5200836727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4084353714 # Tr(log(-Gimp))= -26.9359696443 # Eimpurity= -94.2031716469 69.8155842681 :XEORB -4.73393309968 :EORB -10.3662620079 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535775374 Ry :2S 001: 2S -59.469467711 Ry :2PP001: 2P* -51.170717680 Ry :2P 001: 2P -50.253376346 Ry :3S 001: 3S -6.128999377 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.763531192 0.000000000 0.000000000 739.763531192 :1S 002: 1S -860.276482600 Ry :2S 002: 2S -108.409523629 Ry :2PP002: 2P* -96.766019048 Ry :2P 002: 2P -94.078743768 Ry :3S 002: 3S -13.166647446 Ry :3PP002: 3P* -9.255637086 Ry :3P 002: 3P -8.886597963 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071053741 Ry :2S 003: 2S -25.192693126 Ry :2PP003: 2P* -19.947938490 Ry :2P 003: 2P -19.735367676 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909810 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519392 0.000000 14883.360209 14889.879601 :RTO002: 2 39.812765 0.000000 34991.543440 35031.356204 :RTO003: 3 46.725539 0.000000 5093.991491 5140.717030 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7746217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9800935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687560 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7772326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687174 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241091 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013276 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000495 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0013276 for atom 1 spin 1) 0.0005517 :BIG check (qbig,qrms,qtot) 0.443D-03 0.594D-03 0.552D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.733446657683249E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19192 DISTAN 0.588D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.509D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7772565 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687183 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72581866 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.900 0.000 0.000 -224.900 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.900 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.900219987 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE890:890. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.81780 *10**21 V / m**2 V20 TOT/SRF= 0.70823 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40890 0.00000 0.00000 -0.40890 0.00000 0.00000 0.00000 -0.40890 0.00000 0.00000 -0.40890 0.00000 0.00000 0.00000 0.81780 0.00000 0.00000 0.81780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92794 *10**21 V / m**2 V20 TOT/SRF= -1.66964 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96397 0.00000 0.00000 0.96397 0.00000 0.00000 0.00000 0.96397 0.00000 0.00000 0.96397 0.00000 0.00000 0.00000 -1.92794 0.00000 0.00000 -1.92794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12384 *10**21 V / m**2 V20 TOT/SRF= -0.97327 -0.03390 V22 TOT/SRF= 0.00000 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 -1.12384 0.00000 0.00000 -1.12384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.756968238 0.000000000 0.000000000 -964.756968238 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198663E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198663E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482520E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482520E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949272E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949272E-02 :DEN : DENSITY INTEGRAL = -6463.77750645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72011 -0.11841 -0.60170 v5,v5c,v5x -0.72011 -0.11841 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84060 -0.69983 v5,v5c,v5x -1.54042 -0.84060 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6407 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1763 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 130 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6397561 -3.6397561 -3.6329770 -3.6329770 -3.6275768 :EIG00006: -3.6260858 -2.1735546 -2.1734043 -2.1730050 -2.1730050 :EIG00011: -2.1729366 -2.1729366 -2.1723892 -2.1723611 -2.1718820 :EIG00016: -2.1718204 -1.8278695 -0.6218442 -0.6100919 -0.6100919 :EIG00021: -0.4977521 -0.3871175 0.0139107 0.0577700 0.0910356 :EIG00026: 0.0910356 0.1036428 0.1877725 0.1877725 0.2281528 :EIG00031: 0.2509180 0.2600404 0.3049884 0.3359450 0.3359450 :EIG00036: 0.5063854 0.5572258 0.5572258 0.6214810 0.6779912 :EIG00041: 0.7197174 0.7768876 0.7860349 0.8964867 0.8964867 :EIG00046: 0.9782705 1.0164402 1.1124377 1.1124377 1.1410080 :EIG00051: 1.1766221 1.1766221 1.2379919 1.2586670 1.3678521 :EIG00056: 1.3678521 1.3715457 1.3807131 1.4344242 1.6628067 :EIG00061: 1.6969963 1.7313904 1.7445756 1.7445756 1.8019323 :EIG00066: 1.8019323 1.8131078 1.8489383 1.9446298 1.9446298 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0489 0.0291 2.1339 4.3368 0.0000 1.2712 1.1730 1.2083 2.3964 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5882 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1103 5.9562 0.2108 0.0225 0.1492 :VZZ001: EFG INSIDE SPHERE 1 = 0.812429 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1865 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.962365 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724102 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085202 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06090577 1 5 9.26130791 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29415162 0.02235968 0.00155140 0.00163496 0.01235309 0.02235968 1.21940385 0.00061199 0.00131498 0.00092327 0.00155140 0.00061199 1.19871744 -0.00151571 0.03224807 0.00163496 0.00131498 -0.00151571 1.18312636 0.03246298 0.01235309 0.00092327 0.03224807 0.03246298 1.16550651 :NCOR 6.06061768 2 5 9.26087894 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29405972 -0.02246872 0.00163062 -0.00156716 0.01235634 -0.02246872 1.21939975 -0.00129750 0.00060064 -0.00092891 0.00163062 -0.00129750 1.18373386 0.00153342 0.03243092 -0.00156716 0.00060064 0.00153342 1.19791912 -0.03224375 0.01235634 -0.00092891 0.03243092 -0.03224375 1.16550524 # Ratio to renormalize= 1.000000032217 rho-rho_expected=-0.000002158540 :SUM : SUM OF EIGENVALUES = -92.016979501 :XSUM : SUM OF EIGENVALUES = -92.021421010 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.539804522 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978056146 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.583169386 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.855214839 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.335667941 # Tr(Sigma*G)/2= 69.8155842681 # Tr(Sigma*G)/2-Phidc= -70.5200836727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4084353714 # Tr(log(-Gimp))= -26.9359696443 # Eimpurity= -94.2031716469 69.8155842681 :XEORB -4.73393309968 :EORB -10.3662620079 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535824291 Ry :2S 001: 2S -59.469514607 Ry :2PP001: 2P* -51.170765098 Ry :2P 001: 2P -50.253423713 Ry :3S 001: 3S -6.129029834 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.823155610 0.000000000 0.000000000 739.823155610 :1S 002: 1S -860.276481338 Ry :2S 002: 2S -108.409522330 Ry :2PP002: 2P* -96.766017746 Ry :2P 002: 2P -94.078742467 Ry :3S 002: 3S -13.166646339 Ry :3PP002: 3P* -9.255635981 Ry :3P 002: 3P -8.886596862 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071050675 Ry :2S 003: 2S -25.192690037 Ry :2PP003: 2P* -19.947935404 Ry :2P 003: 2P -19.735364589 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909811 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519415 0.000000 14883.360565 14889.879980 :RTO002: 2 39.812705 0.000000 34991.543436 35031.356140 :RTO003: 3 46.725508 0.000000 5093.991491 5140.716999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7744290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802538 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686967 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241019 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7772565 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687183 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010574 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000473 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000074 :DIS : CHARGE DISTANCE ( 0.0010574 for atom 1 spin 1) 0.0004434 :BIG check (qbig,qrms,qtot) 0.352D-03 0.473D-03 0.443D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.675553885826813E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19192 DISTAN 0.578D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.426D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.524D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.297D-01 0.200D+00 0.183D+00 0.297D-01 :DIRM : MEMORY 1/8 RESCALE 5.239 RED 0.841 PRED 1.000 NEXT 0.547 :INFO : DMIXM and Projections 0.297D-01 0.547D+00 :DIRP : |BROYD|= 0.223D-03 |PRATT|= 0.529D-04 ANGLE= 0.9 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.262D-03 ANGLE= 1.0 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7773456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805586 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687145 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241081 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72587791 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.934 0.000 0.000 -224.934 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.934 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.933812628 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE891:891. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.80774 *10**21 V / m**2 V20 TOT/SRF= 0.69952 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40387 0.00000 0.00000 -0.40387 0.00000 0.00000 0.00000 -0.40387 0.00000 0.00000 -0.40387 0.00000 0.00000 0.00000 0.80774 0.00000 0.00000 0.80774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.92992 *10**21 V / m**2 V20 TOT/SRF= -1.67136 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96496 0.00000 0.00000 0.96496 0.00000 0.00000 0.00000 0.96496 0.00000 0.00000 0.96496 0.00000 0.00000 0.00000 -1.92992 0.00000 0.00000 -1.92992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12394 *10**21 V / m**2 V20 TOT/SRF= -0.97336 -0.03390 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.003941826 0.000000000 0.000000000 -965.003941826 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198894E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198894E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482345E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482345E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949196E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949196E-02 :DEN : DENSITY INTEGRAL = -6463.77147482 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72011 -0.11841 -0.60170 v5,v5c,v5x -0.72011 -0.11841 -0.60170 :VZERY:v0,v0c,v0x -1.54043 -0.84060 -0.69983 v5,v5c,v5x -1.54043 -0.84060 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6398728 -3.6398728 -3.6330942 -3.6330942 -3.6276493 :EIG00006: -3.6261584 -2.1735546 -2.1734042 -2.1730046 -2.1730046 :EIG00011: -2.1729362 -2.1729362 -2.1723892 -2.1723611 -2.1718813 :EIG00016: -2.1718198 -1.8278635 -0.6218379 -0.6100859 -0.6100859 :EIG00021: -0.4977570 -0.3871215 0.0138904 0.0577136 0.0909863 :EIG00026: 0.0909863 0.1035525 0.1877216 0.1877216 0.2280919 :EIG00031: 0.2508774 0.2599326 0.3048764 0.3359134 0.3359134 :EIG00036: 0.5063668 0.5572027 0.5572027 0.6214805 0.6779969 :EIG00041: 0.7196890 0.7768708 0.7860343 0.8964817 0.8964817 :EIG00046: 0.9782713 1.0164463 1.1124355 1.1124355 1.1410064 :EIG00051: 1.1766182 1.1766182 1.2379853 1.2586674 1.3678456 :EIG00056: 1.3678456 1.3715399 1.3807152 1.4344069 1.6628092 :EIG00061: 1.6969890 1.7313933 1.7445746 1.7445746 1.8019281 :EIG00066: 1.8019281 1.8131076 1.8489370 1.9446288 1.9446288 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41756 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0494 0.0291 2.1339 4.3368 0.0000 1.2712 1.1733 1.2084 2.3965 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3982 0.1103 5.9567 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.824332 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559410.0102 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5390 0.1153 0.0526 0.1864 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.960176 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724073 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0727 0.1134 0.0564 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085231 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06143925 1 5 9.26213597 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29412146 0.02236402 0.00155678 0.00165343 0.01234803 0.02236402 1.21955104 0.00061211 0.00131512 0.00092309 0.00155678 0.00061211 1.19880308 -0.00151834 0.03225442 0.00165343 0.00131512 -0.00151834 1.18321719 0.03244834 0.01234803 0.00092309 0.03225442 0.03244834 1.16574648 :NCOR 6.06115112 2 5 9.26170692 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29402948 -0.02247308 0.00164912 -0.00157253 0.01235127 -0.02247308 1.21954694 -0.00129764 0.00060075 -0.00092873 0.00164912 -0.00129764 1.18382482 0.00153604 0.03241624 -0.00157253 0.00060075 0.00153604 1.19800466 -0.03225006 0.01235127 -0.00092873 0.03241624 -0.03225006 1.16574521 # Ratio to renormalize= 1.000000032581 rho-rho_expected=-0.000002182943 :SUM : SUM OF EIGENVALUES = -92.019397326 :XSUM : SUM OF EIGENVALUES = -92.023839291 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.541890868 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980145186 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.585584973 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.857561157 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.335667941 # Tr(Sigma*G)/2= 69.8155842681 # Tr(Sigma*G)/2-Phidc= -70.5200836727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4084353714 # Tr(log(-Gimp))= -26.9359696443 # Eimpurity= -94.2031716469 69.8155842681 :XEORB -4.73393309968 :EORB -10.3662620079 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536000854 Ry :2S 001: 2S -59.469684217 Ry :2PP001: 2P* -51.170936614 Ry :2P 001: 2P -50.253595041 Ry :3S 001: 3S -6.129136790 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.000091137 0.000000000 0.000000000 740.000091137 :1S 002: 1S -860.276482097 Ry :2S 002: 2S -108.409522308 Ry :2PP002: 2P* -96.766017809 Ry :2P 002: 2P -94.078742518 Ry :3S 002: 3S -13.166646189 Ry :3PP002: 3P* -9.255635815 Ry :3P 002: 3P -8.886596691 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071045452 Ry :2S 003: 2S -25.192684542 Ry :2PP003: 2P* -19.947929937 Ry :2P 003: 2P -19.735359121 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909817 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519451 0.000000 14883.361911 14889.881362 :RTO002: 2 39.812527 0.000000 34991.543456 35031.355983 :RTO003: 3 46.725414 0.000000 5093.991495 5140.716909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7737621 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240728 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7773456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805586 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687145 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241081 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001460 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000212 :DIS : CHARGE DISTANCE ( 0.0001817 for atom 1 spin 1) 0.0001353 :BIG check (qbig,qrms,qtot) 0.606D-04 0.104D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.582334090993917E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19190 DISTAN 0.562D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.204D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.443D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.593D-01 0.200D+00 0.114D+00 0.593D-01 :DIRM : MEMORY 2/8 RESCALE 4.435 RED 0.501 PRED 0.547 NEXT 0.875 :INFO : DMIXM and Projections 0.593D-01 0.875D+00 :DIRP : |BROYD|= 0.175D-03 |PRATT|= 0.868D-04 ANGLE= 3.0 DEGREES :DIRB : |BROYD|= 0.553D-03 |PRATT|= 0.260D-03 ANGLE= 11.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7773560 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686916 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72608004 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.004 0.000 0.000 -225.004 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.004 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.003850689 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE892:892. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.80045 *10**21 V / m**2 V20 TOT/SRF= 0.69321 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40022 0.00000 0.00000 -0.40022 0.00000 0.00000 0.00000 -0.40022 0.00000 0.00000 -0.40022 0.00000 0.00000 0.00000 0.80045 0.00000 0.00000 0.80045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93140 *10**21 V / m**2 V20 TOT/SRF= -1.67264 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96570 0.00000 0.00000 0.96570 0.00000 0.00000 0.00000 0.96570 0.00000 0.00000 0.96570 0.00000 0.00000 0.00000 -1.93140 0.00000 0.00000 -1.93140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36247E+00 :EFG003: EFG = -1.12405 *10**21 V / m**2 V20 TOT/SRF= -0.97345 -0.03391 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.761481806 0.000000000 0.000000000 -964.761481806 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199107E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199107E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482324E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482324E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949115E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949115E-02 :DEN : DENSITY INTEGRAL = -6463.77072532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11842 -0.11842 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72012 -0.11842 -0.60170 v5,v5c,v5x -0.72012 -0.11842 -0.60170 :VZERY:v0,v0c,v0x -1.54043 -0.84059 -0.69983 v5,v5c,v5x -1.54043 -0.84059 -0.69983 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 136 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6398751 -3.6398751 -3.6330966 -3.6330966 -3.6276194 :EIG00006: -3.6261285 -2.1735661 -2.1734157 -2.1730158 -2.1730158 :EIG00011: -2.1729474 -2.1729474 -2.1724008 -2.1723726 -2.1718924 :EIG00016: -2.1718308 -1.8278788 -0.6218509 -0.6101017 -0.6101017 :EIG00021: -0.4977527 -0.3871212 0.0138958 0.0577142 0.0909998 :EIG00026: 0.0909998 0.1035527 0.1877342 0.1877342 0.2281139 :EIG00031: 0.2508881 0.2599291 0.3048721 0.3359225 0.3359225 :EIG00036: 0.5063634 0.5572043 0.5572043 0.6214797 0.6779899 :EIG00041: 0.7196925 0.7768826 0.7860288 0.8964781 0.8964781 :EIG00046: 0.9782735 1.0164312 1.1124298 1.1124298 1.1410017 :EIG00051: 1.1766163 1.1766163 1.2379831 1.2586628 1.3678478 :EIG00056: 1.3678478 1.3715394 1.3807185 1.4344092 1.6628146 :EIG00061: 1.6969961 1.7313849 1.7445770 1.7445770 1.8019257 :EIG00066: 1.8019257 1.8131048 1.8489332 1.9446247 1.9446247 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41757 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0494 0.0291 2.1339 4.3368 0.0000 1.2711 1.1733 1.2085 2.3964 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3982 0.1103 5.9567 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.833962 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5391 0.1153 0.0526 0.1864 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.960331 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0727 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085397 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06137384 1 5 9.26204075 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29403361 0.02236669 0.00155838 0.00165652 0.01234901 0.02236669 1.21960876 0.00061214 0.00131478 0.00092297 0.00155838 0.00061214 1.19873983 -0.00151953 0.03225147 0.00165652 0.00131478 -0.00151953 1.18315972 0.03244574 0.01234901 0.00092297 0.03225147 0.03244574 1.16583193 :NCOR 6.06108556 2 5 9.26161149 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29394154 -0.02247577 0.00165223 -0.00157414 0.01235225 -0.02247577 1.21960465 -0.00129729 0.00060078 -0.00092862 0.00165223 -0.00129729 1.18376730 0.00153723 0.03241365 -0.00157414 0.00060078 0.00153723 1.19794140 -0.03224711 0.01235225 -0.00092862 0.03241365 -0.03224711 1.16583067 # Ratio to renormalize= 1.000000032487 rho-rho_expected=-0.000002176659 :SUM : SUM OF EIGENVALUES = -92.019443767 :XSUM : SUM OF EIGENVALUES = -92.023885435 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542004902 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980213534 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.585676803 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.857638310 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.335667941 # Tr(Sigma*G)/2= 69.8155842681 # Tr(Sigma*G)/2-Phidc= -70.5200836727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4084353714 # Tr(log(-Gimp))= -26.9359696443 # Eimpurity= -94.2031716469 69.8155842681 :XEORB -4.73393309968 :EORB -10.3662620079 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536002091 Ry :2S 001: 2S -59.469686879 Ry :2PP001: 2P* -51.170939307 Ry :2P 001: 2P -50.253597728 Ry :3S 001: 3S -6.129129199 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.903249737 0.000000000 0.000000000 739.903249737 :1S 002: 1S -860.276498287 Ry :2S 002: 2S -108.409536533 Ry :2PP002: 2P* -96.766032309 Ry :2P 002: 2P -94.078756981 Ry :3S 002: 3S -13.166658110 Ry :3PP002: 3P* -9.255647672 Ry :3P 002: 3P -8.886608490 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071062549 Ry :2S 003: 2S -25.192701133 Ry :2PP003: 2P* -19.947946585 Ry :2P 003: 2P -19.735375765 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909817 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519309 0.000000 14883.362104 14889.881413 :RTO002: 2 39.812654 0.000000 34991.543557 35031.356211 :RTO003: 3 46.725469 0.000000 5093.991502 5140.716970 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7738410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807151 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685379 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7773560 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686916 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241044 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001637 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001030 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000106 :DIS : CHARGE DISTANCE ( 0.0001637 for atom 1 spin 1) 0.0001088 :BIG check (qbig,qrms,qtot) 0.546D-04 0.865D-04 0.109D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.007506080635500E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19185 DISTAN 0.448D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.155D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.412D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.775D-01 0.200D+00 0.310D+00 0.775D-01 :DIRM : MEMORY 3/8 RESCALE 4.116 RED 0.764 PRED 0.875 NEXT 0.322 :INFO : DMIXM and Projections 0.775D-01 0.322D+00 :DIRP : |BROYD|= 0.492D-03 |PRATT|= 0.841D-04 ANGLE= 2.4 DEGREES :DIRB : |BROYD|= 0.165D-02 |PRATT|= 0.258D-03 ANGLE= 9.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774076 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686283 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240957 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72604660 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.858 0.000 0.000 -224.858 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.858 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.858232069 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE893:893. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.77973 *10**21 V / m**2 V20 TOT/SRF= 0.67526 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38986 0.00000 0.00000 -0.38986 0.00000 0.00000 0.00000 -0.38986 0.00000 0.00000 -0.38986 0.00000 0.00000 0.00000 0.77973 0.00000 0.00000 0.77973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.93621 *10**21 V / m**2 V20 TOT/SRF= -1.67681 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96811 0.00000 0.00000 0.96811 0.00000 0.00000 0.00000 0.96811 0.00000 0.00000 0.96811 0.00000 0.00000 0.00000 -1.93621 0.00000 0.00000 -1.93621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36244E+00 :EFG003: EFG = -1.12442 *10**21 V / m**2 V20 TOT/SRF= -0.97378 -0.03394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56221 0.00000 0.00000 0.56221 0.00000 0.00000 0.00000 0.56221 0.00000 0.00000 0.56221 0.00000 0.00000 0.00000 -1.12442 0.00000 0.00000 -1.12442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.363240128 0.000000000 0.000000000 -964.363240128 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199863E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199863E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482268E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482268E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948871E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948871E-02 :DEN : DENSITY INTEGRAL = -6463.76751522 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11846 -0.11846 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72016 -0.11846 -0.60170 v5,v5c,v5x -0.72016 -0.11846 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84059 -0.69984 v5,v5c,v5x -1.54042 -0.84059 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399088 -3.6399088 -3.6331307 -3.6331307 -3.6275583 :EIG00006: -3.6260673 -2.1735969 -2.1734466 -2.1730454 -2.1730454 :EIG00011: -2.1729770 -2.1729770 -2.1724319 -2.1724038 -2.1719217 :EIG00016: -2.1718601 -1.8279140 -0.6218807 -0.6101379 -0.6101379 :EIG00021: -0.4977447 -0.3871228 0.0139049 0.0577014 0.0910222 :EIG00026: 0.0910222 0.1035307 0.1877538 0.1877538 0.2281564 :EIG00031: 0.2509067 0.2598942 0.3048341 0.3359373 0.3359373 :EIG00036: 0.5063500 0.5572028 0.5572028 0.6214770 0.6779746 :EIG00041: 0.7196939 0.7769082 0.7860155 0.8964681 0.8964681 :EIG00046: 0.9782796 1.0163966 1.1124151 1.1124151 1.1409898 :EIG00051: 1.1766105 1.1766105 1.2379759 1.2586521 1.3678521 :EIG00056: 1.3678521 1.3715368 1.3807263 1.4344099 1.6628284 :EIG00061: 1.6970114 1.7313658 1.7445827 1.7445827 1.8019186 :EIG00066: 1.8019186 1.8130981 1.8489238 1.9446142 1.9446142 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981521 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0493 0.0291 2.1339 4.3368 0.0000 1.2709 1.1736 1.2087 2.3961 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3982 0.1103 5.9566 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.861924 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5391 0.1153 0.0526 0.1864 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.960029 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724108 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0727 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085802 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06132658 1 5 9.26198404 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29379603 0.02237464 0.00156399 0.00166935 0.01235023 0.02237464 1.21979282 0.00061227 0.00131391 0.00092262 0.00156399 0.00061227 1.19859491 -0.00152308 0.03224554 0.00166935 0.00131391 -0.00152308 1.18303128 0.03243529 0.01235023 0.00092262 0.03224554 0.03243529 1.16611154 :NCOR 6.06103792 2 5 9.26155419 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29370371 -0.02248379 0.00166511 -0.00157976 0.01235347 -0.02248379 1.21978871 -0.00129642 0.00060092 -0.00092827 0.00166511 -0.00129642 1.18363878 0.00154077 0.03240318 -0.00157976 0.00060092 0.00154077 1.19779642 -0.03224118 0.01235347 -0.00092827 0.03240318 -0.03224118 1.16611030 # Ratio to renormalize= 1.000000032349 rho-rho_expected=-0.000002167399 :SUM : SUM OF EIGENVALUES = -92.020149141 :XSUM : SUM OF EIGENVALUES = -92.024590180 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542804853 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980900889 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586494143 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.858405706 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.335667941 # Tr(Sigma*G)/2= 69.8155842681 # Tr(Sigma*G)/2-Phidc= -70.5200836727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4084353714 # Tr(log(-Gimp))= -26.9359696443 # Eimpurity= -94.2031716469 69.8155842681 :XEORB -4.73393309968 :EORB -10.3662620079 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536038429 Ry :2S 001: 2S -59.469728257 Ry :2PP001: 2P* -51.170980768 Ry :2P 001: 2P -50.253639169 Ry :3S 001: 3S -6.129134399 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.803349919 0.000000000 0.000000000 739.803349919 :1S 002: 1S -860.276539603 Ry :2S 002: 2S -108.409572795 Ry :2PP002: 2P* -96.766069238 Ry :2P 002: 2P -94.078793819 Ry :3S 002: 3S -13.166689774 Ry :3PP002: 3P* -9.255679176 Ry :3P 002: 3P -8.886639873 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071101246 Ry :2S 003: 2S -25.192738867 Ry :2PP003: 2P* -19.947984426 Ry :2P 003: 2P -19.735413599 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909820 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518963 0.000000 14883.362807 14889.881770 :RTO002: 2 39.812979 0.000000 34991.543786 35031.356765 :RTO003: 3 46.725576 0.000000 5093.991515 5140.717091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7738865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806193 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685994 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241081 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774076 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686283 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240957 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001139 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000419 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000138 :DIS : CHARGE DISTANCE ( 0.0001139 for atom 1 spin 1) 0.0000651 :BIG check (qbig,qrms,qtot) 0.380D-04 0.545D-04 0.651D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.685844027412805E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19173 DISTAN 0.183D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.435D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.374D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.155D+00 0.200D+00 0.116D+00 0.116D+00 :DIRM : MEMORY 4/8 RESCALE 3.737 RED 0.294 PRED 0.322 NEXT 0.863 :INFO : DMIXM and Projections 0.116D+00 0.863D+00 :DIRP : |BROYD|= 0.792D-04 |PRATT|= 0.467D-04 ANGLE= 3.2 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.112D-03 ANGLE= 8.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774172 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806204 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686221 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72600725 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.560 0.000 0.000 -224.560 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.560 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.559890209 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE894:894. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.78068 *10**21 V / m**2 V20 TOT/SRF= 0.67609 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39034 0.00000 0.00000 -0.39034 0.00000 0.00000 0.00000 -0.39034 0.00000 0.00000 -0.39034 0.00000 0.00000 0.00000 0.78068 0.00000 0.00000 0.78068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.93727 *10**21 V / m**2 V20 TOT/SRF= -1.67772 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96863 0.00000 0.00000 0.96863 0.00000 0.00000 0.00000 0.96863 0.00000 0.00000 0.96863 0.00000 0.00000 0.00000 -1.93727 0.00000 0.00000 -1.93727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36244E+00 :EFG003: EFG = -1.12458 *10**21 V / m**2 V20 TOT/SRF= -0.97391 -0.03394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56229 0.00000 0.00000 0.56229 0.00000 0.00000 0.00000 0.56229 0.00000 0.00000 0.56229 0.00000 0.00000 0.00000 -1.12458 0.00000 0.00000 -1.12458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.689006428 0.000000000 0.000000000 -964.689006428 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200192E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200192E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482349E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482349E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948829E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948829E-02 :DEN : DENSITY INTEGRAL = -6463.76765973 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11846 -0.11846 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84058 -0.84058 :VZERO:v0,v0c,v0x -0.72016 -0.11846 -0.60170 v5,v5c,v5x -0.72016 -0.11846 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84058 -0.69984 v5,v5c,v5x -1.54042 -0.84058 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 138 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399118 -3.6399118 -3.6331336 -3.6331336 -3.6275588 :EIG00006: -3.6260679 -2.1735989 -2.1734485 -2.1730467 -2.1730467 :EIG00011: -2.1729783 -2.1729783 -2.1724339 -2.1724057 -2.1719227 :EIG00016: -2.1718611 -1.8279084 -0.6218762 -0.6101323 -0.6101323 :EIG00021: -0.4977482 -0.3871256 0.0139042 0.0576985 0.0910194 :EIG00026: 0.0910194 0.1035266 0.1877510 0.1877510 0.2281548 :EIG00031: 0.2509070 0.2598906 0.3048305 0.3359346 0.3359346 :EIG00036: 0.5063496 0.5572016 0.5572016 0.6214762 0.6779771 :EIG00041: 0.7196914 0.7769060 0.7860175 0.8964686 0.8964686 :EIG00046: 0.9782801 1.0164018 1.1124161 1.1124161 1.1409909 :EIG00051: 1.1766106 1.1766106 1.2379760 1.2586540 1.3678520 :EIG00056: 1.3678520 1.3715370 1.3807244 1.4344076 1.6628267 :EIG00061: 1.6970091 1.7313692 1.7445820 1.7445820 1.8019184 :EIG00066: 1.8019184 1.8130990 1.8489252 1.9446148 1.9446148 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0493 0.0291 2.1339 4.3368 0.0000 1.2708 1.1736 1.2087 2.3962 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3982 0.1103 5.9566 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.862566 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5391 0.1153 0.0526 0.1864 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.959628 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724104 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0727 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085744 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06133334 1 5 9.26199503 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29379036 0.02237480 0.00156445 0.00167062 0.01234985 0.02237480 1.21979617 0.00061232 0.00131390 0.00092259 0.00156445 0.00061232 1.19859478 -0.00152283 0.03224613 0.00167062 0.00131390 -0.00152283 1.18303182 0.03243443 0.01234985 0.00092259 0.03224613 0.03243443 1.16612022 :NCOR 6.06104468 2 5 9.26156518 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29369803 -0.02248396 0.00166638 -0.00158022 0.01235308 -0.02248396 1.21979206 -0.00129641 0.00060096 -0.00092824 0.00166638 -0.00129641 1.18363932 0.00154053 0.03240233 -0.00158022 0.00060096 0.00154053 1.19779630 -0.03224177 0.01235308 -0.00092824 0.03240233 -0.03224177 1.16611898 # Ratio to renormalize= 1.000000032391 rho-rho_expected=-0.000002170206 :SUM : SUM OF EIGENVALUES = -92.020233090 :XSUM : SUM OF EIGENVALUES = -92.024674193 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542877274 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980981922 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586569545 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.858486762 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.335667941 # Tr(Sigma*G)/2= 69.8155842681 # Tr(Sigma*G)/2-Phidc= -70.5200836727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4084353714 # Tr(log(-Gimp))= -26.9359696443 # Eimpurity= -94.2031716469 69.8155842681 :XEORB -4.73393309968 :EORB -10.3662620079 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536026602 Ry :2S 001: 2S -59.469722149 Ry :2PP001: 2P* -51.170973835 Ry :2P 001: 2P -50.253632311 Ry :3S 001: 3S -6.129136370 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.014373781 0.000000000 0.000000000 740.014373781 :1S 002: 1S -860.276537924 Ry :2S 002: 2S -108.409571474 Ry :2PP002: 2P* -96.766067800 Ry :2P 002: 2P -94.078792397 Ry :3S 002: 3S -13.166691146 Ry :3PP002: 3P* -9.255680578 Ry :3P 002: 3P -8.886641329 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071093558 Ry :2S 003: 2S -25.192731896 Ry :2PP003: 2P* -19.947977373 Ry :2P 003: 2P -19.735406551 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909820 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518985 0.000000 14883.362627 14889.881612 :RTO002: 2 39.813047 0.000000 34991.543711 35031.356757 :RTO003: 3 46.725550 0.000000 5093.991506 5140.717057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7738676 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806313 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685987 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241044 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774172 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806204 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686221 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000864 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000073 :DIS : CHARGE DISTANCE ( 0.0000864 for atom 1 spin 1) 0.0000475 :BIG check (qbig,qrms,qtot) 0.288D-04 0.408D-04 0.475D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.844629670702481E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19171 DISTAN 0.140D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.335D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.354D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.151D+00 0.200D+00 0.240D+00 0.151D+00 :DIRM : MEMORY 5/8 RESCALE 3.540 RED 0.770 PRED 0.863 NEXT 0.416 :INFO : DMIXM and Projections 0.151D+00 0.416D+00 :DIRP : |BROYD|= 0.199D-03 |PRATT|= 0.439D-04 ANGLE= 2.3 DEGREES :DIRB : |BROYD|= 0.483D-03 |PRATT|= 0.111D-03 ANGLE= 8.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.151 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774344 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686058 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241021 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72601126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.675 0.000 0.000 -224.675 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.675 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.674632647 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE895:895. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30410E+00 :EFG001: EFG = 0.78417 *10**21 V / m**2 V20 TOT/SRF= 0.67911 -0.04372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39208 0.00000 0.00000 -0.39208 0.00000 0.00000 0.00000 -0.39208 0.00000 0.00000 -0.39208 0.00000 0.00000 0.00000 0.78417 0.00000 0.00000 0.78417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11530E+00 :EFG002: EFG = -1.93998 *10**21 V / m**2 V20 TOT/SRF= -1.68007 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96999 0.00000 0.00000 0.96999 0.00000 0.00000 0.00000 0.96999 0.00000 0.00000 0.96999 0.00000 0.00000 0.00000 -1.93998 0.00000 0.00000 -1.93998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36245E+00 :EFG003: EFG = -1.12500 *10**21 V / m**2 V20 TOT/SRF= -0.97428 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56250 0.00000 0.00000 0.56250 0.00000 0.00000 0.00000 0.56250 0.00000 0.00000 0.56250 0.00000 0.00000 0.00000 -1.12500 0.00000 0.00000 -1.12500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.380307199 0.000000000 0.000000000 -965.380307199 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201127E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201127E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482592E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482592E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948707E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948707E-02 :DEN : DENSITY INTEGRAL = -6463.76841170 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11844 -0.11844 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84058 -0.84058 :VZERO:v0,v0c,v0x -0.72014 -0.11844 -0.60170 v5,v5c,v5x -0.72014 -0.11844 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84058 -0.69984 v5,v5c,v5x -1.54042 -0.84058 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 137 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399095 -3.6399095 -3.6331313 -3.6331313 -3.6275532 :EIG00006: -3.6260622 -2.1736033 -2.1734530 -2.1730495 -2.1730495 :EIG00011: -2.1729811 -2.1729811 -2.1724384 -2.1724102 -2.1719250 :EIG00016: -2.1718634 -1.8278996 -0.6218692 -0.6101234 -0.6101234 :EIG00021: -0.4977543 -0.3871307 0.0139050 0.0576972 0.0910182 :EIG00026: 0.0910182 0.1035252 0.1877497 0.1877497 0.2281573 :EIG00031: 0.2509111 0.2598912 0.3048311 0.3359323 0.3359323 :EIG00036: 0.5063503 0.5572008 0.5572008 0.6214746 0.6779809 :EIG00041: 0.7196888 0.7769037 0.7860209 0.8964697 0.8964697 :EIG00046: 0.9782808 1.0164101 1.1124175 1.1124175 1.1409931 :EIG00051: 1.1766112 1.1766112 1.2379767 1.2586573 1.3678526 :EIG00056: 1.3678526 1.3715376 1.3807209 1.4344047 1.6628231 :EIG00061: 1.6970055 1.7313748 1.7445807 1.7445807 1.8019183 :EIG00066: 1.8019183 1.8131004 1.8489279 1.9446161 1.9446161 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981512 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0493 0.0291 2.1339 4.3368 0.0000 1.2708 1.1736 1.2087 2.3961 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3982 0.1103 5.9566 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.863492 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5391 0.1153 0.0526 0.1864 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.958879 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0727 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085641 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06130556 1 5 9.26195315 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29377642 0.02237498 0.00156505 0.00167198 0.01234951 0.02237498 1.21979628 0.00061239 0.00131385 0.00092255 0.00156505 0.00061239 1.19858531 -0.00152210 0.03224669 0.00167198 0.00131385 -0.00152210 1.18302350 0.03243365 0.01234951 0.00092255 0.03224669 0.03243365 1.16612404 :NCOR 6.06101687 2 5 9.26152326 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29368408 -0.02248414 0.00166774 -0.00158083 0.01235274 -0.02248414 1.21979217 -0.00129636 0.00060103 -0.00092820 0.00166774 -0.00129636 1.18363098 0.00153979 0.03240155 -0.00158083 0.00060103 0.00153979 1.19778683 -0.03224232 0.01235274 -0.00092820 0.03240155 -0.03224232 1.16612280 # Ratio to renormalize= 1.000000032361 rho-rho_expected=-0.000002168168 :SUM : SUM OF EIGENVALUES = -92.020227850 :XSUM : SUM OF EIGENVALUES = -92.024669025 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542877923 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980994548 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586552400 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.858483024 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.335667941 # Tr(Sigma*G)/2= 69.8155842681 # Tr(Sigma*G)/2-Phidc= -70.5200836727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4084353714 # Tr(log(-Gimp))= -26.9359696443 # Eimpurity= -94.2031716469 69.8155842681 :XEORB -4.73393309968 :EORB -10.3662620079 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535985781 Ry :2S 001: 2S -59.469696042 Ry :2PP001: 2P* -51.170945586 Ry :2P 001: 2P -50.253604255 Ry :3S 001: 3S -6.129132407 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.479137498 0.000000000 0.000000000 740.479137498 :1S 002: 1S -860.276534375 Ry :2S 002: 2S -108.409568465 Ry :2PP002: 2P* -96.766064564 Ry :2P 002: 2P -94.078789191 Ry :3S 002: 3S -13.166694234 Ry :3PP002: 3P* -9.255683740 Ry :3P 002: 3P -8.886644622 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071080483 Ry :2S 003: 2S -25.192720174 Ry :2PP003: 2P* -19.947965494 Ry :2P 003: 2P -19.735394682 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909819 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519009 0.000000 14883.362138 14889.881146 :RTO002: 2 39.813210 0.000000 34991.543540 35031.356750 :RTO003: 3 46.725510 0.000000 5093.991489 5140.717000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7738816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686150 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774344 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686058 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241021 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000393 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000086 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000046 :DIS : CHARGE DISTANCE ( 0.0000393 for atom 1 spin 1) 0.0000200 :BIG check (qbig,qrms,qtot) 0.131D-04 0.180D-04 0.200D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.497809361951344E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19166 DISTAN 0.387D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.167D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.358D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.301D+00 0.200D+00 0.304D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 3.581 RED 0.471 PRED 0.416 NEXT 0.329 :INFO : DMIXM and Projections 0.200D+00 0.329D+00 :DIRP : |BROYD|= 0.488D-04 |PRATT|= 0.163D-04 ANGLE= 20.7 DEGREES :DIRB : |BROYD|= 0.128D-03 |PRATT|= 0.698D-04 ANGLE= 36.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774363 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686059 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72600267 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.901 0.000 0.000 -224.901 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.901 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.901169701 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE896:896. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.78620 *10**21 V / m**2 V20 TOT/SRF= 0.68087 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39310 0.00000 0.00000 -0.39310 0.00000 0.00000 0.00000 -0.39310 0.00000 0.00000 -0.39310 0.00000 0.00000 0.00000 0.78620 0.00000 0.00000 0.78620 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.94042 *10**21 V / m**2 V20 TOT/SRF= -1.68045 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97021 0.00000 0.00000 0.97021 0.00000 0.00000 0.00000 0.97021 0.00000 0.00000 0.97021 0.00000 0.00000 0.00000 -1.94042 0.00000 0.00000 -1.94042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36245E+00 :EFG003: EFG = -1.12509 *10**21 V / m**2 V20 TOT/SRF= -0.97436 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56255 0.00000 0.00000 0.56255 0.00000 0.00000 0.00000 0.56255 0.00000 0.00000 0.56255 0.00000 0.00000 0.00000 -1.12509 0.00000 0.00000 -1.12509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.347797708 0.000000000 0.000000000 -965.347797708 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201439E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201439E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482678E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482678E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948659E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948659E-02 :DEN : DENSITY INTEGRAL = -6463.76837719 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11845 -0.11845 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84058 -0.84058 :VZERO:v0,v0c,v0x -0.72015 -0.11845 -0.60170 v5,v5c,v5x -0.72015 -0.11845 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84058 -0.69984 v5,v5c,v5x -1.54042 -0.84058 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399099 -3.6399099 -3.6331317 -3.6331317 -3.6275565 :EIG00006: -3.6260655 -2.1736017 -2.1734514 -2.1730476 -2.1730476 :EIG00011: -2.1729792 -2.1729792 -2.1724368 -2.1724086 -2.1719231 :EIG00016: -2.1718615 -1.8279029 -0.6218720 -0.6101266 -0.6101266 :EIG00021: -0.4977523 -0.3871293 0.0139054 0.0576985 0.0910181 :EIG00026: 0.0910181 0.1035264 0.1877495 0.1877495 0.2281556 :EIG00031: 0.2509096 0.2598918 0.3048315 0.3359330 0.3359330 :EIG00036: 0.5063509 0.5572005 0.5572005 0.6214749 0.6779791 :EIG00041: 0.7196896 0.7769040 0.7860195 0.8964696 0.8964696 :EIG00046: 0.9782800 1.0164072 1.1124167 1.1124167 1.1409932 :EIG00051: 1.1766114 1.1766114 1.2379769 1.2586563 1.3678527 :EIG00056: 1.3678527 1.3715372 1.3807219 1.4344058 1.6628231 :EIG00061: 1.6970061 1.7313726 1.7445807 1.7445807 1.8019185 :EIG00066: 1.8019185 1.8131000 1.8489277 1.9446161 1.9446161 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0493 0.0291 2.1339 4.3368 0.0000 1.2708 1.1736 1.2087 2.3961 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3982 0.1103 5.9566 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.862616 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769468 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5391 0.1153 0.0526 0.1864 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.958868 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724102 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0727 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085670 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06131672 1 5 9.26196963 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29378522 0.02237480 0.00156476 0.00167137 0.01234956 0.02237480 1.21979423 0.00061236 0.00131388 0.00092258 0.00156476 0.00061236 1.19859201 -0.00152199 0.03224668 0.00167137 0.00131388 -0.00152199 1.18302934 0.03243408 0.01234956 0.00092258 0.03224668 0.03243408 1.16611592 :NCOR 6.06102805 2 5 9.26153977 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29369289 -0.02248396 0.00166713 -0.00158054 0.01235279 -0.02248396 1.21979011 -0.00129639 0.00060100 -0.00092823 0.00166713 -0.00129639 1.18363684 0.00153968 0.03240197 -0.00158054 0.00060100 0.00153968 1.19779353 -0.03224231 0.01235279 -0.00092823 0.03240197 -0.03224231 1.16611468 # Ratio to renormalize= 1.000000032541 rho-rho_expected=-0.000002180259 :SUM : SUM OF EIGENVALUES = -92.020222258 :XSUM : SUM OF EIGENVALUES = -92.024663403 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542869968 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980981454 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586551917 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.858476249 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.335667941 # Tr(Sigma*G)/2= 69.8155842681 # Tr(Sigma*G)/2-Phidc= -70.5200836727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4084353714 # Tr(log(-Gimp))= -26.9359696443 # Eimpurity= -94.2031716469 69.8155842681 :XEORB -4.73393309968 :EORB -10.3662620079 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535987439 Ry :2S 001: 2S -59.469698723 Ry :2PP001: 2P* -51.170948158 Ry :2P 001: 2P -50.253606836 Ry :3S 001: 3S -6.129134008 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.479567279 0.000000000 0.000000000 740.479567279 :1S 002: 1S -860.276533559 Ry :2S 002: 2S -108.409567173 Ry :2PP002: 2P* -96.766063353 Ry :2P 002: 2P -94.078787969 Ry :3S 002: 3S -13.166692394 Ry :3PP002: 3P* -9.255681915 Ry :3P 002: 3P -8.886642797 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071084977 Ry :2S 003: 2S -25.192724141 Ry :2PP003: 2P* -19.947969518 Ry :2P 003: 2P -19.735398703 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909819 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518993 0.000000 14883.362167 14889.881161 :RTO002: 2 39.813175 0.000000 34991.543555 35031.356730 :RTO003: 3 46.725520 0.000000 5093.991496 5140.717016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7738739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806177 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686105 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774363 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686059 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000127 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000015 :DIS : CHARGE DISTANCE ( 0.0000127 for atom 1 spin 1) 0.0000080 :BIG check (qbig,qrms,qtot) 0.424D-05 0.644D-05 0.805D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.268600818836981E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19166 DISTAN 0.159D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.548D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.356D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.400D+00 0.200D+00 0.222D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 3.563 RED 0.333 PRED 0.329 NEXT 0.451 :INFO : DMIXM and Projections 0.200D+00 0.451D+00 :DIRP : |BROYD|= 0.195D-04 |PRATT|= 0.666D-05 ANGLE= 22.2 DEGREES :DIRB : |BROYD|= 0.490D-04 |PRATT|= 0.232D-04 ANGLE= 34.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774370 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72600601 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.868 0.000 0.000 -224.868 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.868 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.868230429 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE897:897. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.78697 *10**21 V / m**2 V20 TOT/SRF= 0.68154 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39349 0.00000 0.00000 -0.39349 0.00000 0.00000 0.00000 -0.39349 0.00000 0.00000 -0.39349 0.00000 0.00000 0.00000 0.78697 0.00000 0.00000 0.78697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.94053 *10**21 V / m**2 V20 TOT/SRF= -1.68055 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97026 0.00000 0.00000 0.97026 0.00000 0.00000 0.00000 0.97026 0.00000 0.00000 0.97026 0.00000 0.00000 0.00000 -1.94053 0.00000 0.00000 -1.94053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36245E+00 :EFG003: EFG = -1.12513 *10**21 V / m**2 V20 TOT/SRF= -0.97439 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56257 0.00000 0.00000 0.56257 0.00000 0.00000 0.00000 0.56257 0.00000 0.00000 0.56257 0.00000 0.00000 0.00000 -1.12513 0.00000 0.00000 -1.12513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.339858469 0.000000000 0.000000000 -965.339858469 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201579E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201579E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482719E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482719E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948638E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948638E-02 :DEN : DENSITY INTEGRAL = -6463.76829911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11845 -0.11845 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84058 -0.84058 :VZERO:v0,v0c,v0x -0.72015 -0.11845 -0.60170 v5,v5c,v5x -0.72015 -0.11845 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84058 -0.69984 v5,v5c,v5x -1.54042 -0.84058 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399110 -3.6399110 -3.6331328 -3.6331328 -3.6275584 :EIG00006: -3.6260675 -2.1736012 -2.1734508 -2.1730471 -2.1730471 :EIG00011: -2.1729787 -2.1729787 -2.1724363 -2.1724081 -2.1719225 :EIG00016: -2.1718609 -1.8279037 -0.6218727 -0.6101275 -0.6101275 :EIG00021: -0.4977518 -0.3871288 0.0139052 0.0576985 0.0910175 :EIG00026: 0.0910175 0.1035259 0.1877489 0.1877489 0.2281544 :EIG00031: 0.2509086 0.2598912 0.3048307 0.3359328 0.3359328 :EIG00036: 0.5063510 0.5572003 0.5572003 0.6214749 0.6779787 :EIG00041: 0.7196896 0.7769039 0.7860191 0.8964695 0.8964695 :EIG00046: 0.9782797 1.0164065 1.1124165 1.1124165 1.1409932 :EIG00051: 1.1766114 1.1766114 1.2379770 1.2586561 1.3678526 :EIG00056: 1.3678526 1.3715370 1.3807223 1.4344060 1.6628230 :EIG00061: 1.6970060 1.7313720 1.7445807 1.7445807 1.8019186 :EIG00066: 1.8019186 1.8130999 1.8489276 1.9446161 1.9446161 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41754 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981603 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0494 0.0291 2.1339 4.3368 0.0000 1.2710 1.1749 1.2087 2.3948 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3982 0.1103 5.9567 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.910982 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769448 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5391 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.944124 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3913 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.086057 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06122132 1 5 9.26797538 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29388964 0.02242921 0.00163368 0.00179904 0.01234110 0.02242921 1.21978536 0.00060299 0.00129414 0.00093346 0.00163368 0.00060299 1.19766003 -0.00155413 0.03256075 0.00179904 0.00129414 -0.00155413 1.18244157 0.03254383 0.01234110 0.00093346 0.03256075 0.03254383 1.16744472 :NCOR 6.06138546 2 5 9.26822500 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29395874 -0.02234483 0.00178581 -0.00162692 0.01235033 -0.02234483 1.21978231 -0.00131318 0.00060833 -0.00092428 0.00178581 -0.00131318 1.18278745 0.00155145 0.03254382 -0.00162692 0.00060833 0.00155145 1.19739049 -0.03258685 0.01235033 -0.00092428 0.03254382 -0.03258685 1.16746647 # Ratio to renormalize= 1.000000032562 rho-rho_expected=-0.000002181686 :SUM : SUM OF EIGENVALUES = -92.020139153 :XSUM : SUM OF EIGENVALUES = -92.024576756 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543660260 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981347373 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586889643 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.858274111 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.341390796 # Tr(Sigma*G)/2= 69.8226682277 # Tr(Sigma*G)/2-Phidc= -70.5187225686 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.405335138 # Tr(log(-Gimp))= -26.9537980085 # Eimpurity= -94.1959873906 69.8226682277 :XEORB -4.7337052367 :EORB -10.3660619293 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535989719 Ry :2S 001: 2S -59.469700944 Ry :2PP001: 2P* -51.170950395 Ry :2P 001: 2P -50.253609071 Ry :3S 001: 3S -6.129135485 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.481903074 0.000000000 0.000000000 740.481903074 :1S 002: 1S -860.276534107 Ry :2S 002: 2S -108.409567400 Ry :2PP002: 2P* -96.766063644 Ry :2P 002: 2P -94.078788252 Ry :3S 002: 3S -13.166691852 Ry :3PP002: 3P* -9.255681377 Ry :3P 002: 3P -8.886642249 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071086336 Ry :2S 003: 2S -25.192725275 Ry :2PP003: 2P* -19.947970676 Ry :2P 003: 2P -19.735399859 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909820 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518922 0.000000 14883.362189 14889.881111 :RTO002: 2 39.813191 0.000000 34991.543576 35031.356767 :RTO003: 3 46.725584 0.000000 5093.991499 5140.717083 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7737402 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807011 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685905 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241087 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774370 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000117 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0001226 for atom 1 spin 1) 0.0000546 :BIG check (qbig,qrms,qtot) 0.409D-04 0.551D-04 0.546D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.217249114837680E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19166 DISTAN 0.352D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.210D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686061 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72570524 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.858 0.000 0.000 -224.858 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.858 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.857955395 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE898:898. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.78820 *10**21 V / m**2 V20 TOT/SRF= 0.68260 -0.04370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39410 0.00000 0.00000 -0.39410 0.00000 0.00000 0.00000 -0.39410 0.00000 0.00000 -0.39410 0.00000 0.00000 0.00000 0.78820 0.00000 0.00000 0.78820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.94016 *10**21 V / m**2 V20 TOT/SRF= -1.68023 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97008 0.00000 0.00000 0.97008 0.00000 0.00000 0.00000 0.97008 0.00000 0.00000 0.97008 0.00000 0.00000 0.00000 -1.94016 0.00000 0.00000 -1.94016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36245E+00 :EFG003: EFG = -1.12514 *10**21 V / m**2 V20 TOT/SRF= -0.97440 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56257 0.00000 0.00000 0.56257 0.00000 0.00000 0.00000 0.56257 0.00000 0.00000 0.56257 0.00000 0.00000 0.00000 -1.12514 0.00000 0.00000 -1.12514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.261711922 0.000000000 0.000000000 -965.261711922 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201576E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201576E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482784E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482784E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948636E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948636E-02 :DEN : DENSITY INTEGRAL = -6463.76853377 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11845 -0.11845 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84058 -0.84058 :VZERO:v0,v0c,v0x -0.72015 -0.11845 -0.60170 v5,v5c,v5x -0.72015 -0.11845 -0.60170 :VZERY:v0,v0c,v0x -1.54042 -0.84058 -0.69984 v5,v5c,v5x -1.54042 -0.84058 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 146 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399044 -3.6399044 -3.6331262 -3.6331262 -3.6275570 :EIG00006: -3.6260661 -2.1736013 -2.1734509 -2.1730472 -2.1730472 :EIG00011: -2.1729788 -2.1729788 -2.1724364 -2.1724082 -2.1719227 :EIG00016: -2.1718611 -1.8279050 -0.6218739 -0.6101288 -0.6101288 :EIG00021: -0.4977507 -0.3871282 0.0139063 0.0577025 0.0910198 :EIG00026: 0.0910198 0.1035320 0.1877513 0.1877513 0.2281563 :EIG00031: 0.2509095 0.2598980 0.3048375 0.3359347 0.3359347 :EIG00036: 0.5063520 0.5572009 0.5572009 0.6214750 0.6779775 :EIG00041: 0.7196917 0.7769048 0.7860185 0.8964699 0.8964699 :EIG00046: 0.9782791 1.0164051 1.1124164 1.1124164 1.1409930 :EIG00051: 1.1766117 1.1766117 1.2379775 1.2586557 1.3678529 :EIG00056: 1.3678529 1.3715371 1.3807223 1.4344073 1.6628228 :EIG00061: 1.6970070 1.7313709 1.7445808 1.7445808 1.8019190 :EIG00066: 1.8019190 1.8130995 1.8489273 1.9446160 1.9446160 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41754 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0494 0.0291 2.1339 4.3368 0.0000 1.2710 1.1749 1.2087 2.3948 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3982 0.1103 5.9567 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.909529 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5391 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.944296 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3913 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.086069 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06119654 1 5 9.26793623 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29389852 0.02242878 0.00163312 0.00179744 0.01234144 0.02242878 1.21977416 0.00060297 0.00129415 0.00093350 0.00163312 0.00060297 1.19766034 -0.00155383 0.03256040 0.00179744 0.00129415 -0.00155383 1.18244084 0.03254511 0.01234144 0.00093350 0.03256040 0.03254511 1.16742268 :NCOR 6.06136068 2 5 9.26818585 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29396761 -0.02234441 0.00178421 -0.00162637 0.01235067 -0.02234441 1.21977111 -0.00131319 0.00060831 -0.00092431 0.00178421 -0.00131319 1.18278673 0.00155115 0.03254509 -0.00162637 0.00060831 0.00155115 1.19739079 -0.03258650 0.01235067 -0.00092431 0.03254509 -0.03258650 1.16744443 # Ratio to renormalize= 1.000000032566 rho-rho_expected=-0.000002181932 :SUM : SUM OF EIGENVALUES = -92.020024496 :XSUM : SUM OF EIGENVALUES = -92.024462062 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543564289 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981248380 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586777971 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.858162638 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.341390796 # Tr(Sigma*G)/2= 69.8226682277 # Tr(Sigma*G)/2-Phidc= -70.5187225686 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.405335138 # Tr(log(-Gimp))= -26.9537980085 # Eimpurity= -94.1959873906 69.8226682277 :XEORB -4.7337052367 :EORB -10.3660619293 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535983187 Ry :2S 001: 2S -59.469694534 Ry :2PP001: 2P* -51.170943946 Ry :2P 001: 2P -50.253602626 Ry :3S 001: 3S -6.129130537 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.433091823 0.000000000 0.000000000 740.433091823 :1S 002: 1S -860.276534348 Ry :2S 002: 2S -108.409567615 Ry :2PP002: 2P* -96.766063864 Ry :2P 002: 2P -94.078788471 Ry :3S 002: 3S -13.166691996 Ry :3PP002: 3P* -9.255681520 Ry :3P 002: 3P -8.886642390 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071087555 Ry :2S 003: 2S -25.192726518 Ry :2PP003: 2P* -19.947971916 Ry :2P 003: 2P -19.735401099 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909819 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518911 0.000000 14883.362157 14889.881068 :RTO002: 2 39.813197 0.000000 34991.543578 35031.356775 :RTO003: 3 46.725591 0.000000 5093.991498 5140.717089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7737727 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806736 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686008 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686061 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000843 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000053 :DIS : CHARGE DISTANCE ( 0.0000843 for atom 1 spin 1) 0.0000373 :BIG check (qbig,qrms,qtot) 0.281D-04 0.378D-04 0.373D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.761864925559876E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19165 DISTAN 0.339D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.200D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.452D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.262D-01 0.200D+00 0.123D+00 0.262D-01 :DIRM : MEMORY 1/8 RESCALE 4.524 RED 0.955 PRED 1.000 NEXT 0.811 :INFO : DMIXM and Projections 0.262D-01 0.811D+00 :DIRP : |BROYD|= 0.194D-03 |PRATT|= 0.236D-04 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.894D-03 |PRATT|= 0.109D-03 ANGLE= 0.1 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806361 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686051 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241037 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72569542 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.829 0.000 0.000 -224.829 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.829 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.828620099 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE899:899. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30412E+00 :EFG001: EFG = 0.79813 *10**21 V / m**2 V20 TOT/SRF= 0.69120 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39906 0.00000 0.00000 -0.39906 0.00000 0.00000 0.00000 -0.39906 0.00000 0.00000 -0.39906 0.00000 0.00000 0.00000 0.79813 0.00000 0.00000 0.79813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.93710 *10**21 V / m**2 V20 TOT/SRF= -1.67758 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96855 0.00000 0.00000 0.96855 0.00000 0.00000 0.00000 0.96855 0.00000 0.00000 0.96855 0.00000 0.00000 0.00000 -1.93710 0.00000 0.00000 -1.93710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36244E+00 :EFG003: EFG = -1.12524 *10**21 V / m**2 V20 TOT/SRF= -0.97448 -0.03394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56262 0.00000 0.00000 0.56262 0.00000 0.00000 0.00000 0.56262 0.00000 0.00000 0.56262 0.00000 0.00000 0.00000 -1.12524 0.00000 0.00000 -1.12524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.688825368 0.000000000 0.000000000 -964.688825368 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201548E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201548E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483312E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483312E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948614E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948614E-02 :DEN : DENSITY INTEGRAL = -6463.77002802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11846 -0.11846 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84058 -0.84058 :VZERO:v0,v0c,v0x -0.72016 -0.11846 -0.60170 v5,v5c,v5x -0.72016 -0.11846 -0.60170 :VZERY:v0,v0c,v0x -1.54043 -0.84058 -0.69984 v5,v5c,v5x -1.54043 -0.84058 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8669 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6398610 -3.6398610 -3.6330826 -3.6330826 -3.6275551 :EIG00006: -3.6260642 -2.1736009 -2.1734506 -2.1730472 -2.1730472 :EIG00011: -2.1729788 -2.1729788 -2.1724359 -2.1724078 -2.1719229 :EIG00016: -2.1718613 -1.8279130 -0.6218813 -0.6101372 -0.6101372 :EIG00021: -0.4977434 -0.3871239 0.0139124 0.0577305 0.0910329 :EIG00026: 0.0910329 0.1035731 0.1877650 0.1877650 0.2281644 :EIG00031: 0.2509122 0.2599444 0.3048836 0.3359457 0.3359457 :EIG00036: 0.5063589 0.5572039 0.5572039 0.6214757 0.6779690 :EIG00041: 0.7197057 0.7769089 0.7860143 0.8964729 0.8964729 :EIG00046: 0.9782741 1.0163959 1.1124160 1.1124160 1.1409924 :EIG00051: 1.1766135 1.1766135 1.2379817 1.2586530 1.3678545 :EIG00056: 1.3678545 1.3715373 1.3807224 1.4344161 1.6628211 :EIG00061: 1.6970137 1.7313636 1.7445806 1.7445806 1.8019219 :EIG00066: 1.8019219 1.8130967 1.8489251 1.9446150 1.9446150 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41756 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0492 0.0291 2.1339 4.3368 0.0000 1.2711 1.1747 1.2086 2.3948 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3982 0.1103 5.9565 0.2108 0.0225 0.1492 :VZZ001: EFG INSIDE SPHERE 1 = 0.897604 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1865 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.945480 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724121 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3913 0.0002 -0.4265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.086151 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06104750 1 5 9.26769869 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29397801 0.02242539 0.00162889 0.00178561 0.01234365 0.02242539 1.21968877 0.00060277 0.00129434 0.00093376 0.00162889 0.00060277 1.19767749 -0.00155148 0.03255848 0.00178561 0.00129434 -0.00155148 1.18244939 0.03255453 0.01234365 0.00093376 0.03255848 0.03255453 1.16725383 :NCOR 6.06121162 2 5 9.26794829 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29404708 -0.02234101 0.00177239 -0.00162213 0.01235287 -0.02234101 1.21968572 -0.00131339 0.00060811 -0.00092457 0.00177239 -0.00131339 1.18279530 0.00154880 0.03255450 -0.00162213 0.00060811 0.00154880 1.19740793 -0.03258458 0.01235287 -0.00092457 0.03255450 -0.03258458 1.16727559 # Ratio to renormalize= 1.000000032257 rho-rho_expected=-0.000002161232 :SUM : SUM OF EIGENVALUES = -92.019293684 :XSUM : SUM OF EIGENVALUES = -92.023731034 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542949163 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980614942 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586065256 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.857447948 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.341390796 # Tr(Sigma*G)/2= 69.8226682277 # Tr(Sigma*G)/2-Phidc= -70.5187225686 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.405335138 # Tr(log(-Gimp))= -26.9537980085 # Eimpurity= -94.1959873906 69.8226682277 :XEORB -4.7337052367 :EORB -10.3660619293 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535944145 Ry :2S 001: 2S -59.469655917 Ry :2PP001: 2P* -51.170905137 Ry :2P 001: 2P -50.253563836 Ry :3S 001: 3S -6.129100183 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.069525533 0.000000000 0.000000000 740.069525533 :1S 002: 1S -860.276534595 Ry :2S 002: 2S -108.409567823 Ry :2PP002: 2P* -96.766064086 Ry :2P 002: 2P -94.078788691 Ry :3S 002: 3S -13.166691905 Ry :3PP002: 3P* -9.255681429 Ry :3P 002: 3P -8.886642294 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071094616 Ry :2S 003: 2S -25.192733823 Ry :2PP003: 2P* -19.947979193 Ry :2P 003: 2P -19.735408378 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909819 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518837 0.000000 14883.361978 14889.880816 :RTO002: 2 39.813218 0.000000 34991.543586 35031.356804 :RTO003: 3 46.725625 0.000000 5093.991495 5140.717120 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805060 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686634 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806361 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686051 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241037 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001493 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000374 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000096 :DIS : CHARGE DISTANCE ( 0.0001493 for atom 1 spin 1) 0.0000766 :BIG check (qbig,qrms,qtot) 0.498D-04 0.689D-04 0.766D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.030686022856715E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19165 DISTAN 0.246D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.149D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.454D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.352D-01 0.200D+00 0.133D+00 0.352D-01 :DIRM : MEMORY 2/8 RESCALE 4.541 RED 0.744 PRED 0.811 NEXT 0.750 :INFO : DMIXM and Projections 0.352D-01 0.750D+00 :DIRP : |BROYD|= 0.170D-03 |PRATT|= 0.231D-04 ANGLE= 10.8 DEGREES :DIRB : |BROYD|= 0.776D-03 |PRATT|= 0.109D-03 ANGLE= 17.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774171 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806275 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686107 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72563662 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.619 0.000 0.000 -224.619 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.619 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.619299835 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE900:900. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30413E+00 :EFG001: EFG = 0.80591 *10**21 V / m**2 V20 TOT/SRF= 0.69794 -0.04360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40295 0.00000 0.00000 -0.40295 0.00000 0.00000 0.00000 -0.40295 0.00000 0.00000 -0.40295 0.00000 0.00000 0.00000 0.80591 0.00000 0.00000 0.80591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.93442 *10**21 V / m**2 V20 TOT/SRF= -1.67526 0.00570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96721 0.00000 0.00000 0.96721 0.00000 0.00000 0.00000 0.96721 0.00000 0.00000 0.96721 0.00000 0.00000 0.00000 -1.93442 0.00000 0.00000 -1.93442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36244E+00 :EFG003: EFG = -1.12532 *10**21 V / m**2 V20 TOT/SRF= -0.97456 -0.03394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56266 0.00000 0.00000 0.56266 0.00000 0.00000 0.00000 0.56266 0.00000 0.00000 0.56266 0.00000 0.00000 0.00000 -1.12532 0.00000 0.00000 -1.12532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.420970619 0.000000000 0.000000000 -964.420970619 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201513E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201513E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483759E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483759E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948603E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948603E-02 :DEN : DENSITY INTEGRAL = -6463.77001814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11846 -0.11846 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72016 -0.11846 -0.60170 v5,v5c,v5x -0.72016 -0.11846 -0.60170 :VZERY:v0,v0c,v0x -1.54043 -0.84059 -0.69984 v5,v5c,v5x -1.54043 -0.84059 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 137 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6398542 -3.6398542 -3.6330759 -3.6330759 -3.6275812 :EIG00006: -3.6260903 -2.1735971 -2.1734468 -2.1730439 -2.1730439 :EIG00011: -2.1729755 -2.1729755 -2.1724321 -2.1724040 -2.1719197 :EIG00016: -2.1718582 -1.8279114 -0.6218801 -0.6101358 -0.6101358 :EIG00021: -0.4977411 -0.3871221 0.0139103 0.0577383 0.0910263 :EIG00026: 0.0910263 0.1035831 0.1877587 0.1877587 0.2281485 :EIG00031: 0.2509010 0.2599558 0.3048940 0.3359431 0.3359431 :EIG00036: 0.5063610 0.5572000 0.5572000 0.6214762 0.6779668 :EIG00041: 0.7197082 0.7769036 0.7860132 0.8964753 0.8964753 :EIG00046: 0.9782698 1.0163965 1.1124174 1.1124174 1.1409932 :EIG00051: 1.1766146 1.1766146 1.2379843 1.2586530 1.3678533 :EIG00056: 1.3678533 1.3715364 1.3807215 1.4344177 1.6628180 :EIG00061: 1.6970143 1.7313622 1.7445793 1.7445793 1.8019239 :EIG00066: 1.8019239 1.8130955 1.8489245 1.9446154 1.9446154 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41756 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981438 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0492 0.0291 2.1339 4.3368 0.0000 1.2712 1.1746 1.2085 2.3949 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3982 0.1103 5.9566 0.2107 0.0225 0.1492 :VZZ001: EFG INSIDE SPHERE 1 = 0.887867 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1865 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.945803 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3913 0.0002 -0.4265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.086153 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06108076 1 5 9.26774354 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29406209 0.02242288 0.00162638 0.00177989 0.01234375 0.02242288 1.21963741 0.00060264 0.00129465 0.00093395 0.00162638 0.00060264 1.19773345 -0.00154984 0.03255956 0.00177989 0.00129465 -0.00154984 1.18249788 0.03255918 0.01234375 0.00093395 0.03255956 0.03255918 1.16714993 :NCOR 6.06124487 2 5 9.26799311 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29413113 -0.02233851 0.00176668 -0.00161961 0.01235297 -0.02233851 1.21963435 -0.00131369 0.00060798 -0.00092477 0.00176668 -0.00131369 1.18284379 0.00154715 0.03255914 -0.00161961 0.00060798 0.00154715 1.19746390 -0.03258567 0.01235297 -0.00092477 0.03255914 -0.03258567 1.16717170 # Ratio to renormalize= 1.000000032315 rho-rho_expected=-0.000002165135 :SUM : SUM OF EIGENVALUES = -92.019298677 :XSUM : SUM OF EIGENVALUES = -92.023736086 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542940856 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980610697 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586066245 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.857437367 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.341390796 # Tr(Sigma*G)/2= 69.8226682277 # Tr(Sigma*G)/2-Phidc= -70.5187225686 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.405335138 # Tr(log(-Gimp))= -26.9537980085 # Eimpurity= -94.1959873906 69.8226682277 :XEORB -4.7337052367 :EORB -10.3660619293 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535953597 Ry :2S 001: 2S -59.469664084 Ry :2PP001: 2P* -51.170913513 Ry :2P 001: 2P -50.253572193 Ry :3S 001: 3S -6.129104662 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.879342775 0.000000000 0.000000000 739.879342775 :1S 002: 1S -860.276530000 Ry :2S 002: 2S -108.409563665 Ry :2PP002: 2P* -96.766059866 Ry :2P 002: 2P -94.078784480 Ry :3S 002: 3S -13.166688272 Ry :3PP002: 3P* -9.255677812 Ry :3P 002: 3P -8.886638692 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071091753 Ry :2S 003: 2S -25.192731271 Ry :2PP003: 2P* -19.947976606 Ry :2P 003: 2P -19.735405793 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909819 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518843 0.000000 14883.362066 14889.880910 :RTO002: 2 39.813161 0.000000 34991.543563 35031.356724 :RTO003: 3 46.725608 0.000000 5093.991491 5140.717098 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686506 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241181 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774171 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806275 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686107 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000252 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0000937 for atom 1 spin 1) 0.0000486 :BIG check (qbig,qrms,qtot) 0.312D-04 0.434D-04 0.486D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.362121206183169E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19166 DISTAN 0.165D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.977D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.454D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.537D-01 0.200D+00 0.183D+00 0.537D-01 :DIRM : MEMORY 3/8 RESCALE 4.536 RED 0.655 PRED 0.750 NEXT 0.545 :INFO : DMIXM and Projections 0.537D-01 0.545D+00 :DIRP : |BROYD|= 0.237D-03 |PRATT|= 0.236D-04 ANGLE= 17.7 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.109D-03 ANGLE= 21.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774243 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806130 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686195 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241107 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72565075 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.542 0.000 0.000 -224.542 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.542 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.541627844 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE901:901. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30413E+00 :EFG001: EFG = 0.81546 *10**21 V / m**2 V20 TOT/SRF= 0.70621 -0.04356 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40773 0.00000 0.00000 -0.40773 0.00000 0.00000 0.00000 -0.40773 0.00000 0.00000 -0.40773 0.00000 0.00000 0.00000 0.81546 0.00000 0.00000 0.81546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.93062 *10**21 V / m**2 V20 TOT/SRF= -1.67196 0.00569 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96531 0.00000 0.00000 0.96531 0.00000 0.00000 0.00000 0.96531 0.00000 0.00000 0.96531 0.00000 0.00000 0.00000 -1.93062 0.00000 0.00000 -1.93062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36244E+00 :EFG003: EFG = -1.12545 *10**21 V / m**2 V20 TOT/SRF= -0.97467 -0.03394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56273 0.00000 0.00000 0.56273 0.00000 0.00000 0.00000 0.56273 0.00000 0.00000 0.56273 0.00000 0.00000 0.00000 -1.12545 0.00000 0.00000 -1.12545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.141495213 0.000000000 0.000000000 -964.141495213 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201444E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201444E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484395E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484395E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948588E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948588E-02 :DEN : DENSITY INTEGRAL = -6463.76976776 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11846 -0.11846 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72016 -0.11846 -0.60170 v5,v5c,v5x -0.72016 -0.11846 -0.60170 :VZERY:v0,v0c,v0x -1.54043 -0.84059 -0.69984 v5,v5c,v5x -1.54043 -0.84059 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 145 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6398515 -3.6398515 -3.6330732 -3.6330732 -3.6276196 :EIG00006: -3.6261287 -2.1735919 -2.1734416 -2.1730393 -2.1730393 :EIG00011: -2.1729709 -2.1729709 -2.1724268 -2.1723986 -2.1719154 :EIG00016: -2.1718538 -1.8279068 -0.6218763 -0.6101314 -0.6101314 :EIG00021: -0.4977393 -0.3871204 0.0139060 0.0577448 0.0910140 :EIG00026: 0.0910140 0.1035904 0.1877470 0.1877470 0.2281238 :EIG00031: 0.2508844 0.2599648 0.3049015 0.3359372 0.3359372 :EIG00036: 0.5063629 0.5571938 0.5571938 0.6214767 0.6779654 :EIG00041: 0.7197094 0.7768951 0.7860126 0.8964785 0.8964785 :EIG00046: 0.9782643 1.0163996 1.1124197 1.1124197 1.1409945 :EIG00051: 1.1766158 1.1766158 1.2379874 1.2586537 1.3678511 :EIG00056: 1.3678511 1.3715351 1.3807198 1.4344181 1.6628136 :EIG00061: 1.6970137 1.7313619 1.7445773 1.7445773 1.8019265 :EIG00066: 1.8019265 1.8130943 1.8489241 1.9446164 1.9446164 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41755 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0493 0.0291 2.1339 4.3368 0.0000 1.2713 1.1745 1.2085 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3982 0.1103 5.9566 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.875597 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769479 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1865 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.946081 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3913 0.0002 -0.4265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.086134 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06115340 1 5 9.26784743 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29417129 0.02241977 0.00162345 0.00177356 0.01234353 0.02241977 1.21957612 0.00060250 0.00129506 0.00093420 0.00162345 0.00060250 1.19781285 -0.00154783 0.03256154 0.00177356 0.00129506 -0.00154783 1.18256774 0.03256441 0.01234353 0.00093420 0.03256154 0.03256441 1.16702541 :NCOR 6.06131747 2 5 9.26809696 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29424029 -0.02233541 0.00176037 -0.00161667 0.01235273 -0.02233541 1.21957306 -0.00131410 0.00060784 -0.00092501 0.00176037 -0.00131410 1.18291365 0.00154513 0.03256437 -0.00161667 0.00060784 0.00154513 1.19754330 -0.03258764 0.01235273 -0.00092501 0.03256437 -0.03258764 1.16704718 # Ratio to renormalize= 1.000000032551 rho-rho_expected=-0.000002180901 :SUM : SUM OF EIGENVALUES = -92.019431270 :XSUM : SUM OF EIGENVALUES = -92.023868809 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543033652 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980714402 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586188059 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.857544164 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.341390796 # Tr(Sigma*G)/2= 69.8226682277 # Tr(Sigma*G)/2-Phidc= -70.5187225686 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.405335138 # Tr(log(-Gimp))= -26.9537980085 # Eimpurity= -94.1959873906 69.8226682277 :XEORB -4.7337052367 :EORB -10.3660619293 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535972765 Ry :2S 001: 2S -59.469681383 Ry :2PP001: 2P* -51.170931124 Ry :2P 001: 2P -50.253589775 Ry :3S 001: 3S -6.129116096 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.665532664 0.000000000 0.000000000 739.665532664 :1S 002: 1S -860.276523736 Ry :2S 002: 2S -108.409558021 Ry :2PP002: 2P* -96.766054138 Ry :2P 002: 2P -94.078778763 Ry :3S 002: 3S -13.166683253 Ry :3PP002: 3P* -9.255672817 Ry :3P 002: 3P -8.886633714 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071085674 Ry :2S 003: 2S -25.192725532 Ry :2PP003: 2P* -19.947970828 Ry :2P 003: 2P -19.735400018 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909820 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518870 0.000000 14883.362206 14889.881076 :RTO002: 2 39.813078 0.000000 34991.543532 35031.356611 :RTO003: 3 46.725574 0.000000 5093.991486 5140.717060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7738585 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686216 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241110 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774243 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806130 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686195 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241107 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000078 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000052 :DIS : CHARGE DISTANCE ( 0.0000243 for atom 1 spin 1) 0.0000139 :BIG check (qbig,qrms,qtot) 0.809D-05 0.115D-04 0.139D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.984540841582743E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19167 DISTAN 0.892D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.494D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.450D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.106D+00 0.200D+00 0.133D+00 0.106D+00 :DIRM : MEMORY 4/8 RESCALE 4.502 RED 0.507 PRED 0.545 NEXT 0.755 :INFO : DMIXM and Projections 0.106D+00 0.755D+00 :DIRP : |BROYD|= 0.701D-04 |PRATT|= 0.250D-04 ANGLE= 15.9 DEGREES :DIRB : |BROYD|= 0.306D-03 |PRATT|= 0.109D-03 ANGLE= 16.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774232 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806129 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686201 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241109 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72568121 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.476 0.000 0.000 -224.476 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.476 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.475962549 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE902:902. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30412E+00 :EFG001: EFG = 0.81259 *10**21 V / m**2 V20 TOT/SRF= 0.70372 -0.04357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40630 0.00000 0.00000 -0.40630 0.00000 0.00000 0.00000 -0.40630 0.00000 0.00000 -0.40630 0.00000 0.00000 0.00000 0.81259 0.00000 0.00000 0.81259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92954 *10**21 V / m**2 V20 TOT/SRF= -1.67103 0.00570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96477 0.00000 0.00000 0.96477 0.00000 0.00000 0.00000 0.96477 0.00000 0.00000 0.96477 0.00000 0.00000 0.00000 -1.92954 0.00000 0.00000 -1.92954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36244E+00 :EFG003: EFG = -1.12550 *10**21 V / m**2 V20 TOT/SRF= -0.97471 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56275 0.00000 0.00000 0.56275 0.00000 0.00000 0.00000 0.56275 0.00000 0.00000 0.56275 0.00000 0.00000 0.00000 -1.12550 0.00000 0.00000 -1.12550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.284359096 0.000000000 0.000000000 -964.284359096 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201342E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201342E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484596E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484596E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948587E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948587E-02 :DEN : DENSITY INTEGRAL = -6463.76969803 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11845 -0.11845 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72016 -0.11845 -0.60170 v5,v5c,v5x -0.72016 -0.11845 -0.60170 :VZERY:v0,v0c,v0x -1.54043 -0.84059 -0.69984 v5,v5c,v5x -1.54043 -0.84059 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6398556 -3.6398556 -3.6330773 -3.6330773 -3.6276151 :EIG00006: -3.6261242 -2.1735931 -2.1734427 -2.1730411 -2.1730411 :EIG00011: -2.1729727 -2.1729727 -2.1724280 -2.1723998 -2.1719174 :EIG00016: -2.1718558 -1.8279032 -0.6218730 -0.6101277 -0.6101277 :EIG00021: -0.4977420 -0.3871220 0.0139054 0.0577405 0.0910130 :EIG00026: 0.0910130 0.1035844 0.1877460 0.1877460 0.2281258 :EIG00031: 0.2508865 0.2599594 0.3048958 0.3359355 0.3359355 :EIG00036: 0.5063618 0.5571943 0.5571943 0.6214762 0.6779684 :EIG00041: 0.7197069 0.7768947 0.7860143 0.8964783 0.8964783 :EIG00046: 0.9782658 1.0164033 1.1124205 1.1124205 1.1409947 :EIG00051: 1.1766154 1.1766154 1.2379870 1.2586550 1.3678506 :EIG00056: 1.3678506 1.3715359 1.3807188 1.4344160 1.6628130 :EIG00061: 1.6970117 1.7313649 1.7445771 1.7445771 1.8019260 :EIG00066: 1.8019260 1.8130950 1.8489244 1.9446166 1.9446166 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41755 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981521 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0493 0.0291 2.1339 4.3368 0.0000 1.2713 1.1745 1.2085 2.3950 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3982 0.1103 5.9566 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.878094 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769476 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1865 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.945965 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3913 0.0002 -0.4265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.086093 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06115665 1 5 9.26785424 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29414889 0.02242046 0.00162431 0.00177571 0.01234321 0.02242046 1.21959000 0.00060256 0.00129500 0.00093414 0.00162431 0.00060256 1.19780403 -0.00154827 0.03256178 0.00177571 0.00129500 -0.00154827 1.18256062 0.03256290 0.01234321 0.00093414 0.03256178 0.03256290 1.16705310 :NCOR 6.06132073 2 5 9.26810377 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421790 -0.02233610 0.00176251 -0.00161754 0.01235242 -0.02233610 1.21958694 -0.00131405 0.00060790 -0.00092495 0.00176251 -0.00131405 1.18290653 0.00154558 0.03256286 -0.00161754 0.00060790 0.00154558 1.19753448 -0.03258789 0.01235242 -0.00092495 0.03256286 -0.03258789 1.16707487 # Ratio to renormalize= 1.000000032403 rho-rho_expected=-0.000002171002 :SUM : SUM OF EIGENVALUES = -92.019499892 :XSUM : SUM OF EIGENVALUES = -92.023937487 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543091550 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980780252 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586248785 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.857612815 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.341390796 # Tr(Sigma*G)/2= 69.8226682277 # Tr(Sigma*G)/2-Phidc= -70.5187225686 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.405335138 # Tr(log(-Gimp))= -26.9537980085 # Eimpurity= -94.1959873906 69.8226682277 :XEORB -4.7337052367 :EORB -10.3660619293 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535970201 Ry :2S 001: 2S -59.469679143 Ry :2PP001: 2P* -51.170928789 Ry :2P 001: 2P -50.253587450 Ry :3S 001: 3S -6.129117080 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.730005136 0.000000000 0.000000000 739.730005136 :1S 002: 1S -860.276526321 Ry :2S 002: 2S -108.409560451 Ry :2PP002: 2P* -96.766056607 Ry :2P 002: 2P -94.078781227 Ry :3S 002: 3S -13.166684858 Ry :3PP002: 3P* -9.255674412 Ry :3P 002: 3P -8.886635292 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071083135 Ry :2S 003: 2S -25.192722572 Ry :2PP003: 2P* -19.947967915 Ry :2P 003: 2P -19.735397102 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909819 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.518899 0.000000 14883.362136 14889.881035 :RTO002: 2 39.813101 0.000000 34991.543557 35031.356659 :RTO003: 3 46.725570 0.000000 5093.991491 5140.717060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7738477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806190 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241089 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774232 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806129 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686201 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241109 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000035 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000041 :DIS : CHARGE DISTANCE ( 0.0000120 for atom 1 spin 1) 0.0000070 :BIG check (qbig,qrms,qtot) 0.400D-05 0.573D-05 0.700D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.675127336647697E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19167 DISTAN 0.578D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.319D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.448D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.164D+00 0.200D+00 0.334D+00 0.164D+00 :DIRM : MEMORY 5/8 RESCALE 4.478 RED 0.646 PRED 0.755 NEXT 0.300 :INFO : DMIXM and Projections 0.164D+00 0.300D+00 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.249D-04 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.534D-03 |PRATT|= 0.109D-03 ANGLE= 17.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.164 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686200 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241104 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72568347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.554 0.000 0.000 -224.554 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.554 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.554353960 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE903:903. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.80778 *10**21 V / m**2 V20 TOT/SRF= 0.69956 -0.04359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40389 0.00000 0.00000 -0.40389 0.00000 0.00000 0.00000 -0.40389 0.00000 0.00000 -0.40389 0.00000 0.00000 0.00000 0.80778 0.00000 0.00000 0.80778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92761 *10**21 V / m**2 V20 TOT/SRF= -1.66936 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96380 0.00000 0.00000 0.96380 0.00000 0.00000 0.00000 0.96380 0.00000 0.00000 0.96380 0.00000 0.00000 0.00000 -1.92761 0.00000 0.00000 -1.92761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36245E+00 :EFG003: EFG = -1.12557 *10**21 V / m**2 V20 TOT/SRF= -0.97477 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56279 0.00000 0.00000 0.56279 0.00000 0.00000 0.00000 0.56279 0.00000 0.00000 0.56279 0.00000 0.00000 0.00000 -1.12557 0.00000 0.00000 -1.12557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.407618055 0.000000000 0.000000000 -964.407618055 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201148E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201148E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484951E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484951E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948580E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948580E-02 :DEN : DENSITY INTEGRAL = -6463.76975468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11845 -0.11845 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72015 -0.11845 -0.60171 v5,v5c,v5x -0.72015 -0.11845 -0.60171 :VZERY:v0,v0c,v0x -1.54043 -0.84059 -0.69984 v5,v5c,v5x -1.54043 -0.84059 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 137 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6398576 -3.6398576 -3.6330792 -3.6330792 -3.6276031 :EIG00006: -3.6261122 -2.1735947 -2.1734444 -2.1730437 -2.1730437 :EIG00011: -2.1729753 -2.1729753 -2.1724297 -2.1724015 -2.1719203 :EIG00016: -2.1718587 -1.8279009 -0.6218706 -0.6101252 -0.6101252 :EIG00021: -0.4977445 -0.3871236 0.0139059 0.0577367 0.0910150 :EIG00026: 0.0910150 0.1035791 0.1877478 0.1877478 0.2281333 :EIG00031: 0.2508920 0.2599553 0.3048912 0.3359355 0.3359355 :EIG00036: 0.5063606 0.5571963 0.5571963 0.6214756 0.6779714 :EIG00041: 0.7197051 0.7768965 0.7860157 0.8964776 0.8964776 :EIG00046: 0.9782682 1.0164060 1.1124210 1.1124210 1.1409943 :EIG00051: 1.1766147 1.1766147 1.2379866 1.2586562 1.3678504 :EIG00056: 1.3678504 1.3715372 1.3807181 1.4344140 1.6628129 :EIG00061: 1.6970100 1.7313676 1.7445773 1.7445773 1.8019252 :EIG00066: 1.8019252 1.8130957 1.8489242 1.9446165 1.9446165 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0488 0.0291 2.1339 4.3368 0.0000 1.2710 1.1740 1.2088 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1103 5.9561 0.2108 0.0225 0.1492 :VZZ001: EFG INSIDE SPHERE 1 = 0.876714 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5393 0.1154 0.0526 0.1865 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.947666 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724142 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3913 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1135 0.0565 0.1853 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.085373 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06064637 1 5 9.25552779 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29383481 0.02242970 0.00165370 0.00183640 0.01230961 0.02242970 1.21988237 0.00061280 0.00129886 0.00093115 0.00165370 0.00061280 1.19730013 -0.00155088 0.03205230 0.00183640 0.00129886 -0.00155088 1.18314708 0.03244637 0.01230961 0.00093115 0.03205230 0.03244637 1.16648198 :NCOR 6.06078899 2 5 9.25574703 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29390371 -0.02238227 0.00181953 -0.00164766 0.01232196 -0.02238227 1.21987899 -0.00131107 0.00061266 -0.00092263 0.00181953 -0.00131107 1.18259057 0.00154818 0.03244162 -0.00164766 0.00061266 0.00154818 1.19791408 -0.03208065 0.01232196 -0.00092263 0.03244162 -0.03208065 1.16650165 # Ratio to renormalize= 1.000000032829 rho-rho_expected=-0.000002199524 :SUM : SUM OF EIGENVALUES = -92.018837634 :XSUM : SUM OF EIGENVALUES = -92.023246765 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.541953856 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979316415 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.585884206 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.858024839 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.330632039 # Tr(Sigma*G)/2= 69.8075485965 # Tr(Sigma*G)/2-Phidc= -70.5230834425 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4044663939 # Tr(log(-Gimp))= -26.9577387239 # Eimpurity= -94.1933788476 69.8075485965 :XEORB -4.73364138518 :EORB -10.366702966 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535962714 Ry :2S 001: 2S -59.469671691 Ry :2PP001: 2P* -51.170921261 Ry :2P 001: 2P -50.253579929 Ry :3S 001: 3S -6.129113976 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.771746706 0.000000000 0.000000000 739.771746706 :1S 002: 1S -860.276530110 Ry :2S 002: 2S -108.409564013 Ry :2PP002: 2P* -96.766060223 Ry :2P 002: 2P -94.078784836 Ry :3S 002: 3S -13.166687264 Ry :3PP002: 3P* -9.255676800 Ry :3P 002: 3P -8.886637654 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071082969 Ry :2S 003: 2S -25.192721622 Ry :2PP003: 2P* -19.947967054 Ry :2P 003: 2P -19.735396236 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909819 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519107 0.000000 14883.362039 14889.881146 :RTO002: 2 39.813617 0.000000 34991.543594 35031.357211 :RTO003: 3 46.725741 0.000000 5093.991500 5140.717241 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7743499 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801539 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688162 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686200 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241104 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003982 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000187 :DIS : CHARGE DISTANCE ( 0.0003982 for atom 1 spin 1) 0.0002139 :BIG check (qbig,qrms,qtot) 0.133D-03 0.187D-03 0.214D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.747619379556386E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19167 DISTAN 0.308D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.185D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774299 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806046 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686249 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241112 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72565984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.636 0.000 0.000 -224.636 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.636 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.635871349 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE904:904. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.80761 *10**21 V / m**2 V20 TOT/SRF= 0.69941 -0.04359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40381 0.00000 0.00000 -0.40381 0.00000 0.00000 0.00000 -0.40381 0.00000 0.00000 -0.40381 0.00000 0.00000 0.00000 0.80761 0.00000 0.00000 0.80761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92765 *10**21 V / m**2 V20 TOT/SRF= -1.66939 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96382 0.00000 0.00000 0.96382 0.00000 0.00000 0.00000 0.96382 0.00000 0.00000 0.96382 0.00000 0.00000 0.00000 -1.92765 0.00000 0.00000 -1.92765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36245E+00 :EFG003: EFG = -1.12555 *10**21 V / m**2 V20 TOT/SRF= -0.97475 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56277 0.00000 0.00000 0.56277 0.00000 0.00000 0.00000 0.56277 0.00000 0.00000 0.56277 0.00000 0.00000 0.00000 -1.12555 0.00000 0.00000 -1.12555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.544039345 0.000000000 0.000000000 -964.544039345 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201116E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201116E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484895E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484895E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948587E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948587E-02 :DEN : DENSITY INTEGRAL = -6463.76910246 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11844 -0.11844 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72015 -0.11844 -0.60171 v5,v5c,v5x -0.72015 -0.11844 -0.60171 :VZERY:v0,v0c,v0x -1.54043 -0.84059 -0.69984 v5,v5c,v5x -1.54043 -0.84059 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6398748 -3.6398748 -3.6330966 -3.6330966 -3.6276196 :EIG00006: -3.6261287 -2.1735921 -2.1734418 -2.1730412 -2.1730412 :EIG00011: -2.1729728 -2.1729728 -2.1724271 -2.1723989 -2.1719178 :EIG00016: -2.1718562 -1.8278952 -0.6218656 -0.6101194 -0.6101194 :EIG00021: -0.4977470 -0.3871247 0.0139014 0.0577273 0.0910043 :EIG00026: 0.0910043 0.1035645 0.1877372 0.1877372 0.2281196 :EIG00031: 0.2508842 0.2599391 0.3048747 0.3359283 0.3359283 :EIG00036: 0.5063586 0.5571927 0.5571927 0.6214757 0.6779747 :EIG00041: 0.7196995 0.7768910 0.7860175 0.8964777 0.8964777 :EIG00046: 0.9782682 1.0164116 1.1124222 1.1124222 1.1409953 :EIG00051: 1.1766146 1.1766146 1.2379861 1.2586578 1.3678489 :EIG00056: 1.3678489 1.3715366 1.3807174 1.4344105 1.6628119 :EIG00061: 1.6970067 1.7313709 1.7445766 1.7445766 1.8019250 :EIG00066: 1.8019250 1.8130966 1.8489252 1.9446175 1.9446175 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981158 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0489 0.0291 2.1339 4.3368 0.0000 1.2710 1.1740 1.2088 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0724 -3.5883 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1103 5.9562 0.2108 0.0225 0.1492 :VZZ001: EFG INSIDE SPHERE 1 = 0.876732 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5393 0.1154 0.0526 0.1865 0.0089 0.2103 :VZZ002: EFG INSIDE SPHERE 2 = -1.947263 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724134 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3913 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1135 0.0565 0.1853 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.085327 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06074011 1 5 9.25567214 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29384653 0.02242984 0.00165431 0.00183886 0.01230855 0.02242984 1.21989281 0.00061283 0.00129895 0.00093113 0.00165431 0.00061283 1.19732517 -0.00155109 0.03205404 0.00183886 0.00129895 -0.00155109 1.18317200 0.03244448 0.01230855 0.00093113 0.03205404 0.03244448 1.16650360 :NCOR 6.06088271 2 5 9.25589136 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29391542 -0.02238241 0.00182200 -0.00164826 0.01232091 -0.02238241 1.21988943 -0.00131115 0.00061268 -0.00092261 0.00182200 -0.00131115 1.18261548 0.00154839 0.03243973 -0.00164826 0.00061268 0.00154839 1.19793913 -0.03208239 0.01232091 -0.00092261 0.03243973 -0.03208239 1.16652326 # Ratio to renormalize= 1.000000032683 rho-rho_expected=-0.000002189732 :SUM : SUM OF EIGENVALUES = -92.019188418 :XSUM : SUM OF EIGENVALUES = -92.023597713 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542237354 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979613851 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586221217 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.858357660 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.330632039 # Tr(Sigma*G)/2= 69.8075485965 # Tr(Sigma*G)/2-Phidc= -70.5230834425 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4044663939 # Tr(log(-Gimp))= -26.9577387239 # Eimpurity= -94.1933788476 69.8075485965 :XEORB -4.73364138518 :EORB -10.366702966 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535984963 Ry :2S 001: 2S -59.469693538 Ry :2PP001: 2P* -51.170943225 Ry :2P 001: 2P -50.253601882 Ry :3S 001: 3S -6.129131433 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.846026296 0.000000000 0.000000000 739.846026296 :1S 002: 1S -860.276526430 Ry :2S 002: 2S -108.409560714 Ry :2PP002: 2P* -96.766056865 Ry :2P 002: 2P -94.078781486 Ry :3S 002: 3S -13.166684579 Ry :3PP002: 3P* -9.255674128 Ry :3P 002: 3P -8.886634996 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071076942 Ry :2S 003: 2S -25.192715706 Ry :2PP003: 2P* -19.947961125 Ry :2P 003: 2P -19.735390308 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909819 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519155 0.000000 14883.362141 14889.881296 :RTO002: 2 39.813568 0.000000 34991.543570 35031.357137 :RTO003: 3 46.725711 0.000000 5093.991499 5140.717210 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742316 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802566 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687766 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241341 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774299 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806046 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686249 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241112 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000980 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000135 :DIS : CHARGE DISTANCE ( 0.0002627 for atom 1 spin 1) 0.0001470 :BIG check (qbig,qrms,qtot) 0.876D-04 0.125D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.536460006890674E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19168 DISTAN 0.266D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.143D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.443D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.321D-01 0.200D+00 0.152D+00 0.321D-01 :DIRM : MEMORY 1/8 RESCALE 4.430 RED 0.780 PRED 1.000 NEXT 0.657 :INFO : DMIXM and Projections 0.321D-01 0.657D+00 :DIRP : |BROYD|= 0.581D-04 |PRATT|= 0.222D-04 ANGLE= 1.2 DEGREES :DIRB : |BROYD|= 0.246D-03 |PRATT|= 0.958D-04 ANGLE= 2.4 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774598 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805763 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686373 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72569780 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.698 0.000 0.000 -224.698 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.698 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.698013049 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE905:905. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30409E+00 :EFG001: EFG = 0.80707 *10**21 V / m**2 V20 TOT/SRF= 0.69894 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40354 0.00000 0.00000 -0.40354 0.00000 0.00000 0.00000 -0.40354 0.00000 0.00000 -0.40354 0.00000 0.00000 0.00000 0.80707 0.00000 0.00000 0.80707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92774 *10**21 V / m**2 V20 TOT/SRF= -1.66947 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96387 0.00000 0.00000 0.96387 0.00000 0.00000 0.00000 0.96387 0.00000 0.00000 0.96387 0.00000 0.00000 0.00000 -1.92774 0.00000 0.00000 -1.92774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36247E+00 :EFG003: EFG = -1.12547 *10**21 V / m**2 V20 TOT/SRF= -0.97469 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56274 0.00000 0.00000 0.56274 0.00000 0.00000 0.00000 0.56274 0.00000 0.00000 0.56274 0.00000 0.00000 0.00000 -1.12547 0.00000 0.00000 -1.12547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.883682245 0.000000000 0.000000000 -964.883682245 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201002E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201002E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484725E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484725E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948609E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948609E-02 :DEN : DENSITY INTEGRAL = -6463.76767021 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11843 -0.11843 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72013 -0.11843 -0.60171 v5,v5c,v5x -0.72013 -0.11843 -0.60171 :VZERY:v0,v0c,v0x -1.54043 -0.84059 -0.69985 v5,v5c,v5x -1.54043 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399150 -3.6399150 -3.6331368 -3.6331368 -3.6276575 :EIG00006: -3.6261666 -2.1735858 -2.1734355 -2.1730350 -2.1730350 :EIG00011: -2.1729666 -2.1729666 -2.1724208 -2.1723926 -2.1719115 :EIG00016: -2.1718500 -1.8278811 -0.6218530 -0.6101050 -0.6101050 :EIG00021: -0.4977533 -0.3871274 0.0138909 0.0577047 0.0909793 :EIG00026: 0.0909793 0.1035299 0.1877123 0.1877123 0.2280878 :EIG00031: 0.2508663 0.2599010 0.3048362 0.3359112 0.3359112 :EIG00036: 0.5063538 0.5571848 0.5571848 0.6214758 0.6779831 :EIG00041: 0.7196862 0.7768780 0.7860222 0.8964779 0.8964779 :EIG00046: 0.9782684 1.0164257 1.1124255 1.1124255 1.1409979 :EIG00051: 1.1766142 1.1766142 1.2379848 1.2586617 1.3678453 :EIG00056: 1.3678453 1.3715354 1.3807157 1.4344022 1.6628095 :EIG00061: 1.6969985 1.7313793 1.7445750 1.7445750 1.8019247 :EIG00066: 1.8019247 1.8130989 1.8489276 1.9446200 1.9446200 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0491 0.0291 2.1339 4.3368 0.0000 1.2710 1.1740 1.2088 2.3953 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1103 5.9564 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.876915 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769541 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1031 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.946311 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1135 0.0565 0.1853 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.085208 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06095783 1 5 9.25600758 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29387247 0.02243018 0.00165580 0.00184480 0.01230604 0.02243018 1.21991708 0.00061289 0.00129915 0.00093109 0.00165580 0.00061289 1.19738269 -0.00155164 0.03205818 0.00184480 0.00129915 -0.00155164 1.18322944 0.03243991 0.01230604 0.00093109 0.03205818 0.03243991 1.16655614 :NCOR 6.06110042 2 5 9.25622677 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29394134 -0.02238276 0.00182794 -0.00164976 0.01231839 -0.02238276 1.21991370 -0.00131135 0.00061274 -0.00092257 0.00182794 -0.00131135 1.18267291 0.00154893 0.03243517 -0.00164976 0.00061274 0.00154893 1.19799666 -0.03208653 0.01231839 -0.00092257 0.03243517 -0.03208653 1.16657580 # Ratio to renormalize= 1.000000032931 rho-rho_expected=-0.000002206344 :SUM : SUM OF EIGENVALUES = -92.019995375 :XSUM : SUM OF EIGENVALUES = -92.024405053 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542885394 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980297315 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586993132 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.859122274 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.330632039 # Tr(Sigma*G)/2= 69.8075485965 # Tr(Sigma*G)/2-Phidc= -70.5230834425 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4044663939 # Tr(log(-Gimp))= -26.9577387239 # Eimpurity= -94.1933788476 69.8075485965 :XEORB -4.73364138518 :EORB -10.366702966 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536033695 Ry :2S 001: 2S -59.469741896 Ry :2PP001: 2P* -51.170991749 Ry :2P 001: 2P -50.253650389 Ry :3S 001: 3S -6.129171750 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.030153700 0.000000000 0.000000000 740.030153700 :1S 002: 1S -860.276517476 Ry :2S 002: 2S -108.409552711 Ry :2PP002: 2P* -96.766048719 Ry :2P 002: 2P -94.078773358 Ry :3S 002: 3S -13.166678014 Ry :3PP002: 3P* -9.255667597 Ry :3P 002: 3P -8.886628500 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071061946 Ry :2S 003: 2S -25.192700969 Ry :2PP003: 2P* -19.947946360 Ry :2P 003: 2P -19.735375544 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909821 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519278 0.000000 14883.362333 14889.881610 :RTO002: 2 39.813451 0.000000 34991.543513 35031.356964 :RTO003: 3 46.725640 0.000000 5093.991495 5140.717136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739561 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804966 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686836 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774598 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805763 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686373 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000022 :DIS : CHARGE DISTANCE ( 0.0001151 for atom 1 spin 1) 0.0000587 :BIG check (qbig,qrms,qtot) 0.384D-04 0.533D-04 0.587D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.606054329220503E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19169 DISTAN 0.179D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.903D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.434D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.507D-01 0.200D+00 0.110D+00 0.507D-01 :DIRM : MEMORY 2/8 RESCALE 4.338 RED 0.632 PRED 0.657 NEXT 0.912 :INFO : DMIXM and Projections 0.507D-01 0.912D+00 :DIRP : |BROYD|= 0.483D-04 |PRATT|= 0.232D-04 ANGLE= 2.5 DEGREES :DIRB : |BROYD|= 0.205D-03 |PRATT|= 0.957D-04 ANGLE= 4.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774646 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805696 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686415 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241131 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72578645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.854 0.000 0.000 -224.854 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.854 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.853528545 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE906:906. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.80649 *10**21 V / m**2 V20 TOT/SRF= 0.69844 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40324 0.00000 0.00000 -0.40324 0.00000 0.00000 0.00000 -0.40324 0.00000 0.00000 -0.40324 0.00000 0.00000 0.00000 0.80649 0.00000 0.00000 0.80649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92775 *10**21 V / m**2 V20 TOT/SRF= -1.66948 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96387 0.00000 0.00000 0.96387 0.00000 0.00000 0.00000 0.96387 0.00000 0.00000 0.96387 0.00000 0.00000 0.00000 -1.92775 0.00000 0.00000 -1.92775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36247E+00 :EFG003: EFG = -1.12538 *10**21 V / m**2 V20 TOT/SRF= -0.97461 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56269 0.00000 0.00000 0.56269 0.00000 0.00000 0.00000 0.56269 0.00000 0.00000 0.56269 0.00000 0.00000 0.00000 -1.12538 0.00000 0.00000 -1.12538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.971246777 0.000000000 0.000000000 -964.971246777 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200858E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200858E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484574E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4484574E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948623E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948623E-02 :DEN : DENSITY INTEGRAL = -6463.76786146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11842 -0.11842 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72013 -0.11842 -0.60171 v5,v5c,v5x -0.72013 -0.11842 -0.60171 :VZERY:v0,v0c,v0x -1.54043 -0.84059 -0.69984 v5,v5c,v5x -1.54043 -0.84059 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 125 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 138 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399175 -3.6399175 -3.6331393 -3.6331393 -3.6276582 :EIG00006: -3.6261673 -2.1735843 -2.1734340 -2.1730336 -2.1730336 :EIG00011: -2.1729652 -2.1729652 -2.1724192 -2.1723910 -2.1719102 :EIG00016: -2.1718486 -1.8278770 -0.6218494 -0.6101007 -0.6101007 :EIG00021: -0.4977553 -0.3871281 0.0138896 0.0577014 0.0909771 :EIG00026: 0.0909771 0.1035257 0.1877102 0.1877102 0.2280862 :EIG00031: 0.2508663 0.2598973 0.3048330 0.3359092 0.3359092 :EIG00036: 0.5063537 0.5571853 0.5571853 0.6214759 0.6779859 :EIG00041: 0.7196843 0.7768762 0.7860242 0.8964781 0.8964781 :EIG00046: 0.9782692 1.0164300 1.1124268 1.1124268 1.1409987 :EIG00051: 1.1766143 1.1766143 1.2379846 1.2586631 1.3678449 :EIG00056: 1.3678449 1.3715358 1.3807152 1.4344010 1.6628092 :EIG00061: 1.6969965 1.7313822 1.7445750 1.7445750 1.8019247 :EIG00066: 1.8019247 1.8130999 1.8489286 1.9446208 1.9446208 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0491 0.0291 2.1339 4.3368 0.0000 1.2710 1.1741 1.2088 2.3953 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1103 5.9564 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.877414 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.946216 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1135 0.0565 0.1853 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.085168 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06097057 1 5 9.25602777 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29386984 0.02243027 0.00165618 0.00184585 0.01230570 0.02243027 1.21991859 0.00061292 0.00129916 0.00093105 0.00165618 0.00061292 1.19738381 -0.00155188 0.03205873 0.00184585 0.00129916 -0.00155188 1.18323125 0.03243911 0.01230570 0.00093105 0.03205873 0.03243911 1.16656708 :NCOR 6.06111315 2 5 9.25624696 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29393871 -0.02238285 0.00182899 -0.00165013 0.01231805 -0.02238285 1.21991521 -0.00131135 0.00061278 -0.00092253 0.00182899 -0.00131135 1.18267472 0.00154918 0.03243437 -0.00165013 0.00061278 0.00154918 1.19799778 -0.03208707 0.01231805 -0.00092253 0.03243437 -0.03208707 1.16658673 # Ratio to renormalize= 1.000000032636 rho-rho_expected=-0.000002186594 :SUM : SUM OF EIGENVALUES = -92.020015253 :XSUM : SUM OF EIGENVALUES = -92.024425016 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542887409 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980311332 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.587001093 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.859137705 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.330632039 # Tr(Sigma*G)/2= 69.8075485965 # Tr(Sigma*G)/2-Phidc= -70.5230834425 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4044663939 # Tr(log(-Gimp))= -26.9577387239 # Eimpurity= -94.1933788476 69.8075485965 :XEORB -4.73364138518 :EORB -10.366702966 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536026839 Ry :2S 001: 2S -59.469736840 Ry :2PP001: 2P* -51.170986358 Ry :2P 001: 2P -50.253645029 Ry :3S 001: 3S -6.129173344 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.074736251 0.000000000 0.000000000 740.074736251 :1S 002: 1S -860.276515568 Ry :2S 002: 2S -108.409551079 Ry :2PP002: 2P* -96.766047054 Ry :2P 002: 2P -94.078771698 Ry :3S 002: 3S -13.166676484 Ry :3PP002: 3P* -9.255666074 Ry :3P 002: 3P -8.886626980 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071057921 Ry :2S 003: 2S -25.192696944 Ry :2PP003: 2P* -19.947942335 Ry :2P 003: 2P -19.735371519 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909820 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519319 0.000000 14883.362198 14889.881517 :RTO002: 2 39.813437 0.000000 34991.543504 35031.356941 :RTO003: 3 46.725630 0.000000 5093.991495 5140.717125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686746 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241127 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805696 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686415 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241131 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000956 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000223 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000020 :DIS : CHARGE DISTANCE ( 0.0000956 for atom 1 spin 1) 0.0000476 :BIG check (qbig,qrms,qtot) 0.319D-04 0.439D-04 0.476D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.183775497080788E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19170 DISTAN 0.154D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.776D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.430D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.590D-01 0.200D+00 0.254D+00 0.590D-01 :DIRM : MEMORY 3/8 RESCALE 4.296 RED 0.860 PRED 0.912 NEXT 0.393 :INFO : DMIXM and Projections 0.590D-01 0.393D+00 :DIRP : |BROYD|= 0.244D-03 |PRATT|= 0.229D-04 ANGLE= 1.4 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.957D-04 ANGLE= 4.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774827 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686604 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72579314 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.897 0.000 0.000 -224.897 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.897 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.896510526 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE907:907. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.80364 *10**21 V / m**2 V20 TOT/SRF= 0.69597 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40182 0.00000 0.00000 -0.40182 0.00000 0.00000 0.00000 -0.40182 0.00000 0.00000 -0.40182 0.00000 0.00000 0.00000 0.80364 0.00000 0.00000 0.80364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92774 *10**21 V / m**2 V20 TOT/SRF= -1.66947 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96387 0.00000 0.00000 0.96387 0.00000 0.00000 0.00000 0.96387 0.00000 0.00000 0.96387 0.00000 0.00000 0.00000 -1.92774 0.00000 0.00000 -1.92774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12490 *10**21 V / m**2 V20 TOT/SRF= -0.97419 -0.03391 V22 TOT/SRF= 0.00000 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 -1.12490 0.00000 0.00000 -1.12490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.257541837 0.000000000 0.000000000 -965.257541837 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200088E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200088E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483792E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483792E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948693E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948693E-02 :DEN : DENSITY INTEGRAL = -6463.76916453 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60171 v5,v5c,v5x -0.72011 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54043 -0.84059 -0.69984 v5,v5c,v5x -1.54043 -0.84059 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 124 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399201 -3.6399201 -3.6331417 -3.6331417 -3.6276524 :EIG00006: -3.6261615 -2.1735776 -2.1734273 -2.1730278 -2.1730278 :EIG00011: -2.1729594 -2.1729594 -2.1724125 -2.1723843 -2.1719045 :EIG00016: -2.1718429 -1.8278613 -0.6218355 -0.6100842 -0.6100842 :EIG00021: -0.4977632 -0.3871306 0.0138857 0.0576909 0.0909726 :EIG00026: 0.0909726 0.1035139 0.1877064 0.1877064 0.2280861 :EIG00031: 0.2508707 0.2598884 0.3048270 0.3359037 0.3359037 :EIG00036: 0.5063541 0.5571901 0.5571901 0.6214764 0.6779973 :EIG00041: 0.7196786 0.7768709 0.7860326 0.8964789 0.8964789 :EIG00046: 0.9782731 1.0164466 1.1124319 1.1124319 1.1410017 :EIG00051: 1.1766147 1.1766147 1.2379842 1.2586688 1.3678440 :EIG00056: 1.3678440 1.3715381 1.3807136 1.4343979 1.6628085 :EIG00061: 1.6969887 1.7313940 1.7445755 1.7445755 1.8019247 :EIG00066: 1.8019247 1.8131044 1.8489325 1.9446242 1.9446242 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981457 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0491 0.0291 2.1339 4.3368 0.0000 1.2710 1.1741 1.2088 2.3953 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1103 5.9564 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.879834 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769509 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.946039 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724104 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1135 0.0565 0.1853 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.085010 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06098121 1 5 9.25604693 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29385099 0.02243063 0.00165762 0.00184947 0.01230471 0.02243063 1.21992025 0.00061306 0.00129913 0.00093091 0.00165762 0.00061306 1.19737511 -0.00155303 0.03206031 0.00184947 0.00129913 -0.00155303 1.18322597 0.03243629 0.01230471 0.00093091 0.03206031 0.03243629 1.16660889 :NCOR 6.06112379 2 5 9.25626611 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29391987 -0.02238322 0.00183261 -0.00165158 0.01231706 -0.02238322 1.21991687 -0.00131132 0.00061291 -0.00092239 0.00183261 -0.00131132 1.18266944 0.00155032 0.03243155 -0.00165158 0.00061291 0.00155032 1.19798907 -0.03208865 0.01231706 -0.00092239 0.03243155 -0.03208865 1.16662854 # Ratio to renormalize= 1.000000032558 rho-rho_expected=-0.000002181381 :SUM : SUM OF EIGENVALUES = -92.019904770 :XSUM : SUM OF EIGENVALUES = -92.024314811 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542727911 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980201296 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586841426 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.859015750 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.330632039 # Tr(Sigma*G)/2= 69.8075485965 # Tr(Sigma*G)/2-Phidc= -70.5230834425 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4044663939 # Tr(log(-Gimp))= -26.9577387239 # Eimpurity= -94.1933788476 69.8075485965 :XEORB -4.73364138518 :EORB -10.366702966 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535981576 Ry :2S 001: 2S -59.469700273 Ry :2PP001: 2P* -51.170948136 Ry :2P 001: 2P -50.253606964 Ry :3S 001: 3S -6.129171341 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.212430629 0.000000000 0.000000000 740.212430629 :1S 002: 1S -860.276508003 Ry :2S 002: 2S -108.409544652 Ry :2PP002: 2P* -96.766040504 Ry :2P 002: 2P -94.078765165 Ry :3S 002: 3S -13.166670021 Ry :3PP002: 3P* -9.255659633 Ry :3P 002: 3P -8.886620543 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071042941 Ry :2S 003: 2S -25.192681831 Ry :2PP003: 2P* -19.947927242 Ry :2P 003: 2P -19.735356425 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909819 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519494 0.000000 14883.361493 14889.880987 :RTO002: 2 39.813382 0.000000 34991.543481 35031.356863 :RTO003: 3 46.725600 0.000000 5093.991497 5140.717097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805552 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686520 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241039 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774827 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686604 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000553 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000089 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000049 :DIS : CHARGE DISTANCE ( 0.0000553 for atom 1 spin 1) 0.0000267 :BIG check (qbig,qrms,qtot) 0.184D-04 0.251D-04 0.267D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.319355917188645E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19172 DISTAN 0.680D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.286D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.418D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.118D+00 0.200D+00 0.111D+00 0.111D+00 :DIRM : MEMORY 4/8 RESCALE 4.184 RED 0.373 PRED 0.393 NEXT 0.898 :INFO : DMIXM and Projections 0.111D+00 0.898D+00 :DIRP : |BROYD|= 0.294D-04 |PRATT|= 0.186D-04 ANGLE= 16.6 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.673D-04 ANGLE= 24.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686599 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72580469 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.045 0.000 0.000 -225.045 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.045 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.045111208 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE908:908. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.80365 *10**21 V / m**2 V20 TOT/SRF= 0.69598 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40182 0.00000 0.00000 -0.40182 0.00000 0.00000 0.00000 -0.40182 0.00000 0.00000 -0.40182 0.00000 0.00000 0.00000 0.80365 0.00000 0.00000 0.80365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92772 *10**21 V / m**2 V20 TOT/SRF= -1.66946 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96386 0.00000 0.00000 0.96386 0.00000 0.00000 0.00000 0.96386 0.00000 0.00000 0.96386 0.00000 0.00000 0.00000 -1.92772 0.00000 0.00000 -1.92772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12482 *10**21 V / m**2 V20 TOT/SRF= -0.97412 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56241 0.00000 0.00000 0.56241 0.00000 0.00000 0.00000 0.56241 0.00000 0.00000 0.56241 0.00000 0.00000 0.00000 -1.12482 0.00000 0.00000 -1.12482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.081954282 0.000000000 0.000000000 -965.081954282 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199972E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199972E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483687E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483687E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948693E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948693E-02 :DEN : DENSITY INTEGRAL = -6463.76919790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72011 -0.11841 -0.60171 v5,v5c,v5x -0.72011 -0.11841 -0.60171 :VZERY:v0,v0c,v0x -1.54043 -0.84059 -0.69984 v5,v5c,v5x -1.54043 -0.84059 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 126 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399167 -3.6399167 -3.6331383 -3.6331383 -3.6276498 :EIG00006: -3.6261589 -2.1735775 -2.1734272 -2.1730278 -2.1730278 :EIG00011: -2.1729594 -2.1729594 -2.1724124 -2.1723843 -2.1719045 :EIG00016: -2.1718429 -1.8278654 -0.6218390 -0.6100884 -0.6100884 :EIG00021: -0.4977609 -0.3871293 0.0138868 0.0576938 0.0909756 :EIG00026: 0.0909756 0.1035180 0.1877093 0.1877093 0.2280888 :EIG00031: 0.2508715 0.2598921 0.3048308 0.3359062 0.3359062 :EIG00036: 0.5063544 0.5571908 0.5571908 0.6214768 0.6779950 :EIG00041: 0.7196808 0.7768729 0.7860311 0.8964786 0.8964786 :EIG00046: 0.9782727 1.0164427 1.1124309 1.1124309 1.1410010 :EIG00051: 1.1766146 1.1766146 1.2379843 1.2586674 1.3678445 :EIG00056: 1.3678445 1.3715379 1.3807147 1.4343997 1.6628097 :EIG00061: 1.6969907 1.7313914 1.7445761 1.7445761 1.8019248 :EIG00066: 1.8019248 1.8131038 1.8489317 1.9446236 1.9446236 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981436 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0491 0.0291 2.1339 4.3368 0.0000 1.2710 1.1741 1.2088 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1103 5.9564 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.879650 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.946250 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1135 0.0565 0.1853 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.085053 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06096519 1 5 9.25602203 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29385132 0.02243057 0.00165731 0.00184853 0.01230507 0.02243057 1.21991838 0.00061303 0.00129911 0.00093092 0.00165731 0.00061303 1.19737084 -0.00155306 0.03205971 0.00184853 0.00129911 -0.00155306 1.18322147 0.03243692 0.01230507 0.00093092 0.03205971 0.03243692 1.16660318 :NCOR 6.06110777 2 5 9.25624121 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29392019 -0.02238315 0.00183167 -0.00165128 0.01231743 -0.02238315 1.21991500 -0.00131131 0.00061288 -0.00092241 0.00183167 -0.00131131 1.18266494 0.00155035 0.03243218 -0.00165128 0.00061288 0.00155035 1.19798480 -0.03208805 0.01231743 -0.00092241 0.03243218 -0.03208805 1.16662283 # Ratio to renormalize= 1.000000032827 rho-rho_expected=-0.000002199411 :SUM : SUM OF EIGENVALUES = -92.019827857 :XSUM : SUM OF EIGENVALUES = -92.024237823 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542667731 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980132567 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586772988 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.858943302 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.330632039 # Tr(Sigma*G)/2= 69.8075485965 # Tr(Sigma*G)/2-Phidc= -70.5230834425 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4044663939 # Tr(log(-Gimp))= -26.9577387239 # Eimpurity= -94.1933788476 69.8075485965 :XEORB -4.73364138518 :EORB -10.366702966 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535981994 Ry :2S 001: 2S -59.469699485 Ry :2PP001: 2P* -51.170947536 Ry :2P 001: 2P -50.253606346 Ry :3S 001: 3S -6.129168266 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.111777893 0.000000000 0.000000000 740.111777893 :1S 002: 1S -860.276508685 Ry :2S 002: 2S -108.409545192 Ry :2PP002: 2P* -96.766041074 Ry :2P 002: 2P -94.078765731 Ry :3S 002: 3S -13.166670050 Ry :3PP002: 3P* -9.255659653 Ry :3P 002: 3P -8.886620551 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071047545 Ry :2S 003: 2S -25.192686315 Ry :2PP003: 2P* -19.947931740 Ry :2P 003: 2P -19.735360923 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909819 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519468 0.000000 14883.361545 14889.881013 :RTO002: 2 39.813369 0.000000 34991.543497 35031.356867 :RTO003: 3 46.725615 0.000000 5093.991499 5140.717114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686593 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686599 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000036 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000021 :DIS : CHARGE DISTANCE ( 0.0000617 for atom 1 spin 1) 0.0000265 :BIG check (qbig,qrms,qtot) 0.206D-04 0.277D-04 0.265D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.234385737934395E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19173 DISTAN 0.496D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.260D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.419D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.125D+00 0.200D+00 0.643D+00 0.125D+00 :DIRM : MEMORY 5/8 RESCALE 4.195 RED 0.894 PRED 0.898 NEXT 0.156 :INFO : DMIXM and Projections 0.125D+00 0.156D+00 :DIRP : |BROYD|= 0.975D-04 |PRATT|= 0.152D-04 ANGLE= 16.6 DEGREES :DIRB : |BROYD|= 0.365D-03 |PRATT|= 0.673D-04 ANGLE= 30.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774943 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686611 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241086 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72579715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.970 0.000 0.000 -224.970 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.970 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.970176389 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE909:909. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.80361 *10**21 V / m**2 V20 TOT/SRF= 0.69595 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40180 0.00000 0.00000 -0.40180 0.00000 0.00000 0.00000 -0.40180 0.00000 0.00000 -0.40180 0.00000 0.00000 0.00000 0.80361 0.00000 0.00000 0.80361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92776 *10**21 V / m**2 V20 TOT/SRF= -1.66949 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96388 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.96388 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 -1.92776 0.00000 0.00000 -1.92776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12457 *10**21 V / m**2 V20 TOT/SRF= -0.97391 -0.03391 V22 TOT/SRF= 0.00000 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 -1.12457 0.00000 0.00000 -1.12457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.666440567 0.000000000 0.000000000 -964.666440567 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199574E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199574E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483319E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483319E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948703E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948703E-02 :DEN : DENSITY INTEGRAL = -6463.76877791 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11842 -0.11842 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72012 -0.11842 -0.60171 v5,v5c,v5x -0.72012 -0.11842 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69984 v5,v5c,v5x -1.54044 -0.84059 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 126 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399186 -3.6399186 -3.6331403 -3.6331403 -3.6276540 :EIG00006: -3.6261631 -2.1735764 -2.1734260 -2.1730267 -2.1730267 :EIG00011: -2.1729583 -2.1729583 -2.1724113 -2.1723831 -2.1719035 :EIG00016: -2.1718419 -1.8278731 -0.6218456 -0.6100963 -0.6100963 :EIG00021: -0.4977563 -0.3871263 0.0138869 0.0576956 0.0909768 :EIG00026: 0.0909768 0.1035202 0.1877104 0.1877104 0.2280871 :EIG00031: 0.2508682 0.2598918 0.3048308 0.3359085 0.3359085 :EIG00036: 0.5063539 0.5571902 0.5571902 0.6214777 0.6779907 :EIG00041: 0.7196834 0.7768749 0.7860280 0.8964778 0.8964778 :EIG00046: 0.9782715 1.0164352 1.1124289 1.1124289 1.1409993 :EIG00051: 1.1766144 1.1766144 1.2379839 1.2586645 1.3678447 :EIG00056: 1.3678447 1.3715369 1.3807174 1.4344023 1.6628127 :EIG00061: 1.6969946 1.7313861 1.7445772 1.7445772 1.8019249 :EIG00066: 1.8019249 1.8131025 1.8489299 1.9446225 1.9446225 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981445 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0491 0.0291 2.1339 4.3368 0.0000 1.2710 1.1741 1.2088 2.3953 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1103 5.9564 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.879012 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769512 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.946577 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1135 0.0565 0.1853 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.085143 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06098324 1 5 9.25604907 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29386137 0.02243044 0.00165682 0.00184742 0.01230540 0.02243044 1.21991951 0.00061296 0.00129914 0.00093096 0.00165682 0.00061296 1.19737617 -0.00155323 0.03205916 0.00184742 0.00129914 -0.00155323 1.18322597 0.03243749 0.01230540 0.00093096 0.03205916 0.03243749 1.16660023 :NCOR 6.06112582 2 5 9.25626825 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29393024 -0.02238302 0.00183056 -0.00165078 0.01231775 -0.02238302 1.21991612 -0.00131133 0.00061282 -0.00092244 0.00183056 -0.00131133 1.18266944 0.00155052 0.03243275 -0.00165078 0.00061282 0.00155052 1.19799013 -0.03208750 0.01231775 -0.00092244 0.03243275 -0.03208750 1.16661988 # Ratio to renormalize= 1.000000032762 rho-rho_expected=-0.000002195059 :SUM : SUM OF EIGENVALUES = -92.019865633 :XSUM : SUM OF EIGENVALUES = -92.024275515 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542708446 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980157618 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586826343 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.858981623 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.330632039 # Tr(Sigma*G)/2= 69.8075485965 # Tr(Sigma*G)/2-Phidc= -70.5230834425 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4044663939 # Tr(log(-Gimp))= -26.9577387239 # Eimpurity= -94.1933788476 69.8075485965 :XEORB -4.73364138518 :EORB -10.366702966 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.535999992 Ry :2S 001: 2S -59.469713276 Ry :2PP001: 2P* -51.170962015 Ry :2P 001: 2P -50.253620763 Ry :3S 001: 3S -6.129171582 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.871217199 0.000000000 0.000000000 739.871217199 :1S 002: 1S -860.276509003 Ry :2S 002: 2S -108.409545330 Ry :2PP002: 2P* -96.766041259 Ry :2P 002: 2P -94.078765909 Ry :3S 002: 3S -13.166669085 Ry :3PP002: 3P* -9.255658667 Ry :3P 002: 3P -8.886619539 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071056082 Ry :2S 003: 2S -25.192694756 Ry :2PP003: 2P* -19.947940195 Ry :2P 003: 2P -19.735369376 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909819 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519424 0.000000 14883.361783 14889.881206 :RTO002: 2 39.813310 0.000000 34991.543531 35031.356842 :RTO003: 3 46.725638 0.000000 5093.991500 5140.717138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739271 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805429 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686543 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774943 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686611 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241086 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000045 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DIS : CHARGE DISTANCE ( 0.0000069 for atom 1 spin 1) 0.0000052 :BIG check (qbig,qrms,qtot) 0.231D-05 0.385D-05 0.524D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.115668544345011E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19174 DISTAN 0.149D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.390D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.394D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.249D+00 0.200D+00 0.145D+00 0.145D+00 :DIRM : MEMORY 6/8 RESCALE 3.937 RED 0.160 PRED 0.156 NEXT 0.690 :INFO : DMIXM and Projections 0.145D+00 0.690D+00 :DIRP : |BROYD|= 0.602D-05 |PRATT|= 0.500D-05 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.139D-04 |PRATT|= 0.125D-04 ANGLE= 33.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7774951 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241089 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72580137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.795 0.000 0.000 -224.795 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.795 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.795223368 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE910:910. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.80364 *10**21 V / m**2 V20 TOT/SRF= 0.69598 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40182 0.00000 0.00000 -0.40182 0.00000 0.00000 0.00000 -0.40182 0.00000 0.00000 -0.40182 0.00000 0.00000 0.00000 0.80364 0.00000 0.00000 0.80364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92783 *10**21 V / m**2 V20 TOT/SRF= -1.66955 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96391 0.00000 0.00000 0.96391 0.00000 0.00000 0.00000 0.96391 0.00000 0.00000 0.96391 0.00000 0.00000 0.00000 -1.92783 0.00000 0.00000 -1.92783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12457 *10**21 V / m**2 V20 TOT/SRF= -0.97391 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56229 0.00000 0.00000 0.56229 0.00000 0.00000 0.00000 0.56229 0.00000 0.00000 0.56229 0.00000 0.00000 0.00000 -1.12457 0.00000 0.00000 -1.12457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.697439661 0.000000000 0.000000000 -964.697439661 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199555E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199555E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483309E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483309E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948705E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948705E-02 :DEN : DENSITY INTEGRAL = -6463.76873318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72012 -0.11841 -0.60171 v5,v5c,v5x -0.72012 -0.11841 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69984 v5,v5c,v5x -1.54044 -0.84059 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6408 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 125 LOCAL ORBITAL :E2_0001: E( 2)= 0.1762 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399187 -3.6399187 -3.6331404 -3.6331404 -3.6276543 :EIG00006: -3.6261634 -2.1735772 -2.1734269 -2.1730275 -2.1730275 :EIG00011: -2.1729591 -2.1729591 -2.1724121 -2.1723839 -2.1719043 :EIG00016: -2.1718427 -1.8278723 -0.6218450 -0.6100954 -0.6100954 :EIG00021: -0.4977568 -0.3871268 0.0138868 0.0576954 0.0909764 :EIG00026: 0.0909764 0.1035200 0.1877100 0.1877100 0.2280868 :EIG00031: 0.2508681 0.2598917 0.3048307 0.3359081 0.3359081 :EIG00036: 0.5063538 0.5571899 0.5571899 0.6214776 0.6779910 :EIG00041: 0.7196832 0.7768745 0.7860282 0.8964779 0.8964779 :EIG00046: 0.9782715 1.0164359 1.1124291 1.1124291 1.1409994 :EIG00051: 1.1766144 1.1766144 1.2379839 1.2586647 1.3678447 :EIG00056: 1.3678447 1.3715369 1.3807171 1.4344020 1.6628125 :EIG00061: 1.6969945 1.7313865 1.7445771 1.7445771 1.8019249 :EIG00066: 1.8019249 1.8131026 1.8489300 1.9446225 1.9446225 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981144 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2713 1.1738 1.2089 2.3948 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1103 5.9561 0.2107 0.0225 0.1492 :VZZ001: EFG INSIDE SPHERE 1 = 0.871222 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5393 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.951569 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724125 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1135 0.0565 0.1854 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085614 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06062822 1 5 9.26454566 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29420736 0.02241582 0.00160822 0.00174348 0.01232546 0.02241582 1.21997797 0.00061139 0.00130599 0.00092694 0.00160822 0.00061139 1.19707577 -0.00156824 0.03234663 0.00174348 0.00130599 -0.00156824 1.18304511 0.03243753 0.01232546 0.00092694 0.03234663 0.03243753 1.16632201 :NCOR 6.06068299 2 5 9.26462275 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422527 -0.02242777 0.00174766 -0.00160472 0.01232402 -0.02242777 1.21998143 -0.00130175 0.00061000 -0.00092836 0.00174766 -0.00130175 1.18224264 0.00156134 0.03245526 -0.00160472 0.00061000 0.00156134 1.19792125 -0.03234995 0.01232402 -0.00092836 0.03245526 -0.03234995 1.16631239 # Ratio to renormalize= 1.000000032702 rho-rho_expected=-0.000002191065 :SUM : SUM OF EIGENVALUES = -92.019829758 :XSUM : SUM OF EIGENVALUES = -92.024262437 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.541945626 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979630347 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586577717 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.859279985 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.339117658 # Tr(Sigma*G)/2= 69.8183886944 # Tr(Sigma*G)/2-Phidc= -70.5207289635 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4009329535 # Tr(log(-Gimp))= -26.9872226915 # Eimpurity= -94.1999637653 69.8183886944 :XEORB -4.73338168208 :EORB -10.3663568639 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536000535 Ry :2S 001: 2S -59.469713629 Ry :2PP001: 2P* -51.170962396 Ry :2P 001: 2P -50.253621141 Ry :3S 001: 3S -6.129171749 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.889491202 0.000000000 0.000000000 739.889491202 :1S 002: 1S -860.276509732 Ry :2S 002: 2S -108.409546064 Ry :2PP002: 2P* -96.766041988 Ry :2P 002: 2P -94.078766639 Ry :3S 002: 3S -13.166669917 Ry :3PP002: 3P* -9.255659496 Ry :3P 002: 3P -8.886620369 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071054731 Ry :2S 003: 2S -25.192693593 Ry :2PP003: 2P* -19.947939011 Ry :2P 003: 2P -19.735368194 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909819 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519539 0.000000 14883.361786 14889.881326 :RTO002: 2 39.813147 0.000000 34991.543530 35031.356677 :RTO003: 3 46.725616 0.000000 5093.991498 5140.717114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742992 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687615 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7774951 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241089 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004613 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000654 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000098 :DIS : CHARGE DISTANCE ( 0.0004613 for atom 1 spin 1) 0.0002127 :BIG check (qbig,qrms,qtot) 0.154D-03 0.208D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.545655507604761E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19174 DISTAN 0.176D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.175D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7775044 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805306 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686626 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241093 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72539923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.808 0.000 0.000 -224.808 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.808 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.807948459 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE911:911. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.80345 *10**21 V / m**2 V20 TOT/SRF= 0.69581 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40172 0.00000 0.00000 -0.40172 0.00000 0.00000 0.00000 -0.40172 0.00000 0.00000 -0.40172 0.00000 0.00000 0.00000 0.80345 0.00000 0.00000 0.80345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92796 *10**21 V / m**2 V20 TOT/SRF= -1.66966 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96398 0.00000 0.00000 0.96398 0.00000 0.00000 0.00000 0.96398 0.00000 0.00000 0.96398 0.00000 0.00000 0.00000 -1.92796 0.00000 0.00000 -1.92796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12458 *10**21 V / m**2 V20 TOT/SRF= -0.97392 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56229 0.00000 0.00000 0.56229 0.00000 0.00000 0.00000 0.56229 0.00000 0.00000 0.56229 0.00000 0.00000 0.00000 -1.12458 0.00000 0.00000 -1.12458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.754213618 0.000000000 0.000000000 -964.754213618 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199548E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199548E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483260E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483260E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948706E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948706E-02 :DEN : DENSITY INTEGRAL = -6463.76815654 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72012 -0.11841 -0.60171 v5,v5c,v5x -0.72012 -0.11841 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69984 v5,v5c,v5x -1.54044 -0.84059 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6409 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399318 -3.6399318 -3.6331535 -3.6331535 -3.6276664 :EIG00006: -3.6261755 -2.1735756 -2.1734253 -2.1730259 -2.1730259 :EIG00011: -2.1729575 -2.1729575 -2.1724105 -2.1723823 -2.1719026 :EIG00016: -2.1718410 -1.8278698 -0.6218427 -0.6100929 -0.6100929 :EIG00021: -0.4977578 -0.3871272 0.0138839 0.0576890 0.0909691 :EIG00026: 0.0909691 0.1035098 0.1877027 0.1877027 0.2280771 :EIG00031: 0.2508621 0.2598798 0.3048184 0.3359034 0.3359034 :EIG00036: 0.5063521 0.5571870 0.5571870 0.6214777 0.6779924 :EIG00041: 0.7196795 0.7768712 0.7860288 0.8964778 0.8964778 :EIG00046: 0.9782713 1.0164383 1.1124295 1.1124295 1.1409999 :EIG00051: 1.1766142 1.1766142 1.2379835 1.2586654 1.3678437 :EIG00056: 1.3678437 1.3715364 1.3807170 1.4343998 1.6628121 :EIG00061: 1.6969928 1.7313878 1.7445767 1.7445767 1.8019247 :EIG00066: 1.8019247 1.8131029 1.8489303 1.9446229 1.9446229 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2713 1.1738 1.2089 2.3949 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1102 5.9562 0.2107 0.0225 0.1492 :VZZ001: EFG INSIDE SPHERE 1 = 0.871366 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769591 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5393 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.951291 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1854 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085598 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06069806 1 5 9.26465332 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421501 0.02241599 0.00160862 0.00174519 0.01232476 0.02241599 1.21998760 0.00061140 0.00130605 0.00092693 0.00160862 0.00061140 1.19709378 -0.00156839 0.03234771 0.00174519 0.00130605 -0.00156839 1.18306296 0.03243616 0.01232476 0.00092693 0.03234771 0.03243616 1.16633870 :NCOR 6.06075283 2 5 9.26473040 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29423293 -0.02242793 0.00174937 -0.00160513 0.01232332 -0.02242793 1.21999106 -0.00130181 0.00061001 -0.00092836 0.00174937 -0.00130181 1.18226049 0.00156149 0.03245390 -0.00160513 0.00061001 0.00156149 1.19793926 -0.03235103 0.01232332 -0.00092836 0.03245390 -0.03235103 1.16632909 # Ratio to renormalize= 1.000000032374 rho-rho_expected=-0.000002169027 :SUM : SUM OF EIGENVALUES = -92.020096017 :XSUM : SUM OF EIGENVALUES = -92.024528796 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542165416 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979855823 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.586838390 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.859534171 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.339117658 # Tr(Sigma*G)/2= 69.8183886944 # Tr(Sigma*G)/2-Phidc= -70.5207289635 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4009329535 # Tr(log(-Gimp))= -26.9872226915 # Eimpurity= -94.1999637653 69.8183886944 :XEORB -4.73338168208 :EORB -10.3663568639 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536019992 Ry :2S 001: 2S -59.469732460 Ry :2PP001: 2P* -51.170981395 Ry :2P 001: 2P -50.253640123 Ry :3S 001: 3S -6.129184972 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.921362335 0.000000000 0.000000000 739.921362335 :1S 002: 1S -860.276507482 Ry :2S 002: 2S -108.409543997 Ry :2PP002: 2P* -96.766039891 Ry :2P 002: 2P -94.078764546 Ry :3S 002: 3S -13.166668197 Ry :3PP002: 3P* -9.255657784 Ry :3P 002: 3P -8.886618664 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071052070 Ry :2S 003: 2S -25.192690977 Ry :2PP003: 2P* -19.947936390 Ry :2P 003: 2P -19.735365573 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909820 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519560 0.000000 14883.361910 14889.881470 :RTO002: 2 39.813109 0.000000 34991.543517 35031.356626 :RTO003: 3 46.725598 0.000000 5093.991497 5140.717096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742128 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803161 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687333 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7775044 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805306 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686626 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241093 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003463 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000454 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0003463 for atom 1 spin 1) 0.0001580 :BIG check (qbig,qrms,qtot) 0.115D-03 0.156D-03 0.158D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.223705234367079E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19174 DISTAN 0.156D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.137D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.567D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.317D-01 0.200D+00 0.229D+00 0.317D-01 :DIRM : MEMORY 1/8 RESCALE 5.671 RED 0.788 PRED 1.000 NEXT 0.437 :INFO : DMIXM and Projections 0.317D-01 0.437D+00 :DIRP : |BROYD|= 0.554D-04 |PRATT|= 0.165D-04 ANGLE= 2.0 DEGREES :DIRB : |BROYD|= 0.292D-03 |PRATT|= 0.897D-04 ANGLE= 1.5 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7775324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805090 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686696 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241104 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72542670 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.833 0.000 0.000 -224.833 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.833 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.832851283 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE912:912. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.80265 *10**21 V / m**2 V20 TOT/SRF= 0.69512 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40133 0.00000 0.00000 -0.40133 0.00000 0.00000 0.00000 -0.40133 0.00000 0.00000 -0.40133 0.00000 0.00000 0.00000 0.80265 0.00000 0.00000 0.80265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92849 *10**21 V / m**2 V20 TOT/SRF= -1.67012 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96424 0.00000 0.00000 0.96424 0.00000 0.00000 0.00000 0.96424 0.00000 0.00000 0.96424 0.00000 0.00000 0.00000 -1.92849 0.00000 0.00000 -1.92849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12463 *10**21 V / m**2 V20 TOT/SRF= -0.97396 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56231 0.00000 0.00000 0.56231 0.00000 0.00000 0.00000 0.56231 0.00000 0.00000 0.56231 0.00000 0.00000 0.00000 -1.12463 0.00000 0.00000 -1.12463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.901069200 0.000000000 0.000000000 -964.901069200 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199516E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199516E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483069E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483069E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948706E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948706E-02 :DEN : DENSITY INTEGRAL = -6463.76644463 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60171 v5,v5c,v5x -0.72011 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69984 v5,v5c,v5x -1.54044 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6409 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399704 -3.6399704 -3.6331922 -3.6331922 -3.6277011 :EIG00006: -3.6262103 -2.1735710 -2.1734207 -2.1730210 -2.1730210 :EIG00011: -2.1729526 -2.1729526 -2.1724058 -2.1723777 -2.1718977 :EIG00016: -2.1718361 -1.8278634 -0.6218368 -0.6100865 -0.6100865 :EIG00021: -0.4977601 -0.3871280 0.0138756 0.0576703 0.0909482 :EIG00026: 0.0909482 0.1034797 0.1876815 0.1876815 0.2280492 :EIG00031: 0.2508448 0.2598448 0.3047823 0.3358901 0.3358901 :EIG00036: 0.5063474 0.5571788 0.5571788 0.6214781 0.6779963 :EIG00041: 0.7196691 0.7768620 0.7860302 0.8964774 0.8964774 :EIG00046: 0.9782707 1.0164446 1.1124306 1.1124306 1.1410011 :EIG00051: 1.1766137 1.1766137 1.2379823 1.2586670 1.3678410 :EIG00056: 1.3678410 1.3715347 1.3807170 1.4343937 1.6628111 :EIG00061: 1.6969883 1.7313912 1.7445756 1.7445756 1.8019243 :EIG00066: 1.8019243 1.8131037 1.8489312 1.9446240 1.9446240 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41760 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0491 0.0291 2.1339 4.3369 0.0000 1.2713 1.1739 1.2089 2.3950 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9564 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.872086 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.950480 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085562 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06090266 1 5 9.26496883 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29423488 0.02241656 0.00160985 0.00175029 0.01232274 0.02241656 1.22001792 0.00061142 0.00130622 0.00092692 0.00160985 0.00061142 1.19714524 -0.00156887 0.03235078 0.00175029 0.00130622 -0.00156887 1.18311404 0.03243206 0.01232274 0.00092692 0.03235078 0.03243206 1.16639058 :NCOR 6.06095742 2 5 9.26504591 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29425279 -0.02242850 0.00175447 -0.00160636 0.01232130 -0.02242850 1.22002138 -0.00130198 0.00061004 -0.00092835 0.00175447 -0.00130198 1.18231160 0.00156197 0.03244979 -0.00160636 0.00061004 0.00156197 1.19799068 -0.03235410 0.01232130 -0.00092835 0.03244979 -0.03235410 1.16638096 # Ratio to renormalize= 1.000000032964 rho-rho_expected=-0.000002208602 :SUM : SUM OF EIGENVALUES = -92.020876527 :XSUM : SUM OF EIGENVALUES = -92.025309543 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542811240 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980516183 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.587604600 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.860280057 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.339117658 # Tr(Sigma*G)/2= 69.8183886944 # Tr(Sigma*G)/2-Phidc= -70.5207289635 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4009329535 # Tr(log(-Gimp))= -26.9872226915 # Eimpurity= -94.1999637653 69.8183886944 :XEORB -4.73338168208 :EORB -10.3663568639 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536077192 Ry :2S 001: 2S -59.469788094 Ry :2PP001: 2P* -51.171037497 Ry :2P 001: 2P -50.253696179 Ry :3S 001: 3S -6.129223765 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.004898859 0.000000000 0.000000000 740.004898859 :1S 002: 1S -860.276501115 Ry :2S 002: 2S -108.409538114 Ry :2PP002: 2P* -96.766033928 Ry :2P 002: 2P -94.078758593 Ry :3S 002: 3S -13.166663242 Ry :3PP002: 3P* -9.255652848 Ry :3P 002: 3P -8.886613749 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071045149 Ry :2S 003: 2S -25.192684155 Ry :2PP003: 2P* -19.947929555 Ry :2P 003: 2P -19.735358739 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909822 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519616 0.000000 14883.362281 14889.881897 :RTO002: 2 39.812993 0.000000 34991.543484 35031.356477 :RTO003: 3 46.725548 0.000000 5093.991496 5140.717044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805315 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686507 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7775324 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805090 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686696 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241104 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000401 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000135 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000032 :DIS : CHARGE DISTANCE ( 0.0000401 for atom 1 spin 1) 0.0000221 :BIG check (qbig,qrms,qtot) 0.134D-04 0.190D-04 0.221D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.299822975411787E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19175 DISTAN 0.129D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.546D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.480D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.635D-01 0.200D+00 0.103D+00 0.635D-01 :DIRM : MEMORY 2/8 RESCALE 4.796 RED 0.414 PRED 0.437 NEXT 0.970 :INFO : DMIXM and Projections 0.635D-01 0.970D+00 :DIRP : |BROYD|= 0.320D-04 |PRATT|= 0.230D-04 ANGLE= 1.8 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.740D-04 ANGLE= 4.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7775331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805101 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686683 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72550681 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.896 0.000 0.000 -224.896 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.896 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.896170341 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE913:913. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.80214 *10**21 V / m**2 V20 TOT/SRF= 0.69467 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40107 0.00000 0.00000 -0.40107 0.00000 0.00000 0.00000 -0.40107 0.00000 0.00000 -0.40107 0.00000 0.00000 0.00000 0.80214 0.00000 0.00000 0.80214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92880 *10**21 V / m**2 V20 TOT/SRF= -1.67039 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96440 0.00000 0.00000 0.96440 0.00000 0.00000 0.00000 0.96440 0.00000 0.00000 0.96440 0.00000 0.00000 0.00000 -1.92880 0.00000 0.00000 -1.92880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12467 *10**21 V / m**2 V20 TOT/SRF= -0.97399 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56233 0.00000 0.00000 0.56233 0.00000 0.00000 0.00000 0.56233 0.00000 0.00000 0.56233 0.00000 0.00000 0.00000 -1.12467 0.00000 0.00000 -1.12467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.849267057 0.000000000 0.000000000 -964.849267057 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199488E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199488E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482964E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482964E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948701E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948701E-02 :DEN : DENSITY INTEGRAL = -6463.76647572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72012 -0.11841 -0.60171 v5,v5c,v5x -0.72012 -0.11841 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69984 v5,v5c,v5x -1.54044 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6409 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 137 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399693 -3.6399693 -3.6331912 -3.6331912 -3.6276978 :EIG00006: -3.6262069 -2.1735715 -2.1734211 -2.1730214 -2.1730214 :EIG00011: -2.1729530 -2.1729530 -2.1724063 -2.1723782 -2.1718980 :EIG00016: -2.1718364 -1.8278656 -0.6218386 -0.6100888 -0.6100888 :EIG00021: -0.4977589 -0.3871274 0.0138766 0.0576714 0.0909502 :EIG00026: 0.0909502 0.1034812 0.1876834 0.1876834 0.2280519 :EIG00031: 0.2508462 0.2598458 0.3047834 0.3358917 0.3358917 :EIG00036: 0.5063475 0.5571792 0.5571792 0.6214782 0.6779953 :EIG00041: 0.7196700 0.7768636 0.7860294 0.8964771 0.8964771 :EIG00046: 0.9782708 1.0164423 1.1124300 1.1124300 1.1410008 :EIG00051: 1.1766137 1.1766137 1.2379823 1.2586664 1.3678414 :EIG00056: 1.3678414 1.3715348 1.3807176 1.4343945 1.6628116 :EIG00061: 1.6969893 1.7313900 1.7445760 1.7445760 1.8019243 :EIG00066: 1.8019243 1.8131034 1.8489309 1.9446237 1.9446237 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41760 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981420 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0491 0.0291 2.1339 4.3369 0.0000 1.2713 1.1739 1.2089 2.3949 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9564 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.872781 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769513 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.950520 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085586 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06089274 1 5 9.26495394 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422759 0.02241675 0.00160990 0.00175029 0.01232290 0.02241675 1.22002161 0.00061142 0.00130619 0.00092692 0.00160990 0.00061142 1.19713952 -0.00156895 0.03235041 0.00175029 0.00130619 -0.00156895 1.18310864 0.03243203 0.01232290 0.00092692 0.03235041 0.03243203 1.16639537 :NCOR 6.06094750 2 5 9.26503102 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29424551 -0.02242869 0.00175447 -0.00160641 0.01232147 -0.02242869 1.22002507 -0.00130195 0.00061003 -0.00092835 0.00175447 -0.00130195 1.18230620 0.00156205 0.03244976 -0.00160641 0.00061003 0.00156205 1.19798497 -0.03235373 0.01232147 -0.00092835 0.03244976 -0.03235373 1.16638576 # Ratio to renormalize= 1.000000032413 rho-rho_expected=-0.000002171641 :SUM : SUM OF EIGENVALUES = -92.020839846 :XSUM : SUM OF EIGENVALUES = -92.025272836 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542784641 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980483806 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.587573672 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.860246960 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.339117658 # Tr(Sigma*G)/2= 69.8183886944 # Tr(Sigma*G)/2-Phidc= -70.5207289635 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4009329535 # Tr(log(-Gimp))= -26.9872226915 # Eimpurity= -94.1999637653 69.8183886944 :XEORB -4.73338168208 :EORB -10.3663568639 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536074693 Ry :2S 001: 2S -59.469786391 Ry :2PP001: 2P* -51.171035702 Ry :2P 001: 2P -50.253694392 Ry :3S 001: 3S -6.129221999 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.978571356 0.000000000 0.000000000 739.978571356 :1S 002: 1S -860.276501986 Ry :2S 002: 2S -108.409538840 Ry :2PP002: 2P* -96.766034676 Ry :2P 002: 2P -94.078759338 Ry :3S 002: 3S -13.166663713 Ry :3PP002: 3P* -9.255653312 Ry :3P 002: 3P -8.886614208 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071047536 Ry :2S 003: 2S -25.192686468 Ry :2PP003: 2P* -19.947931875 Ry :2P 003: 2P -19.735361058 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909822 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519598 0.000000 14883.362280 14889.881878 :RTO002: 2 39.812994 0.000000 34991.543494 35031.356488 :RTO003: 3 46.725556 0.000000 5093.991497 5140.717052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739749 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805185 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686557 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7775331 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805101 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686683 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000021 :DIS : CHARGE DISTANCE ( 0.0000381 for atom 1 spin 1) 0.0000193 :BIG check (qbig,qrms,qtot) 0.127D-04 0.175D-04 0.193D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.575499157549554E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19175 DISTAN 0.115D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.493D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.450D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.704D-01 0.200D+00 0.243D+00 0.704D-01 :DIRM : MEMORY 3/8 RESCALE 4.498 RED 0.902 PRED 0.970 NEXT 0.412 :INFO : DMIXM and Projections 0.704D-01 0.412D+00 :DIRP : |BROYD|= 0.222D-03 |PRATT|= 0.213D-04 ANGLE= 1.5 DEGREES :DIRB : |BROYD|= 0.781D-03 |PRATT|= 0.735D-04 ANGLE= 4.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7775472 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805104 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686613 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241094 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72550194 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.871 0.000 0.000 -224.871 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.871 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.870695701 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE914:914. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.79866 *10**21 V / m**2 V20 TOT/SRF= 0.69166 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39933 0.00000 0.00000 -0.39933 0.00000 0.00000 0.00000 -0.39933 0.00000 0.00000 -0.39933 0.00000 0.00000 0.00000 0.79866 0.00000 0.00000 0.79866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93124 *10**21 V / m**2 V20 TOT/SRF= -1.67250 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96562 0.00000 0.00000 0.96562 0.00000 0.00000 0.00000 0.96562 0.00000 0.00000 0.96562 0.00000 0.00000 0.00000 -1.93124 0.00000 0.00000 -1.93124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36247E+00 :EFG003: EFG = -1.12495 *10**21 V / m**2 V20 TOT/SRF= -0.97424 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56248 0.00000 0.00000 0.56248 0.00000 0.00000 0.00000 0.56248 0.00000 0.00000 0.56248 0.00000 0.00000 0.00000 -1.12495 0.00000 0.00000 -1.12495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.600316962 0.000000000 0.000000000 -964.600316962 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199288E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199288E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482166E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482166E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948667E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948667E-02 :DEN : DENSITY INTEGRAL = -6463.76620236 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11842 -0.11842 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72013 -0.11842 -0.60170 v5,v5c,v5x -0.72013 -0.11842 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69984 v5,v5c,v5x -1.54044 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6409 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 130 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 138 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399739 -3.6399739 -3.6331959 -3.6331959 -3.6276863 :EIG00006: -3.6261955 -2.1735737 -2.1734234 -2.1730227 -2.1730227 :EIG00011: -2.1729543 -2.1729543 -2.1724086 -2.1723804 -2.1718989 :EIG00016: -2.1718373 -1.8278772 -0.6218481 -0.6101011 -0.6101011 :EIG00021: -0.4977527 -0.3871240 0.0138807 0.0576726 0.0909567 :EIG00026: 0.0909567 0.1034812 0.1876894 0.1876894 0.2280613 :EIG00031: 0.2508498 0.2598418 0.3047796 0.3358975 0.3358975 :EIG00036: 0.5063468 0.5571799 0.5571799 0.6214789 0.6779901 :EIG00041: 0.7196724 0.7768714 0.7860251 0.8964756 0.8964756 :EIG00046: 0.9782713 1.0164305 1.1124266 1.1124266 1.1409993 :EIG00051: 1.1766137 1.1766137 1.2379823 1.2586638 1.3678431 :EIG00056: 1.3678431 1.3715352 1.3807213 1.4343974 1.6628145 :EIG00061: 1.6969941 1.7313837 1.7445777 1.7445777 1.8019241 :EIG00066: 1.8019241 1.8131019 1.8489290 1.9446218 1.9446218 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41760 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0491 0.0291 2.1339 4.3368 0.0000 1.2713 1.1739 1.2090 2.3949 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9564 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.877553 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.950490 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085727 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06088941 1 5 9.26495159 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29418546 0.02241815 0.00161066 0.00175194 0.01232333 0.02241815 1.22005436 0.00061142 0.00130606 0.00092691 0.00161066 0.00061142 1.19711794 -0.00156959 0.03234902 0.00175194 0.00130606 -0.00156959 1.18308906 0.03243050 0.01232333 0.00092691 0.03234902 0.03243050 1.16644260 :NCOR 6.06094419 2 5 9.26502870 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29420338 -0.02243010 0.00175612 -0.00160717 0.01232189 -0.02243010 1.22005781 -0.00130182 0.00061003 -0.00092833 0.00175612 -0.00130182 1.18228660 0.00156269 0.03244824 -0.00160717 0.00061003 0.00156269 1.19796341 -0.03235234 0.01232189 -0.00092833 0.03244824 -0.03235234 1.16643299 # Ratio to renormalize= 1.000000032709 rho-rho_expected=-0.000002191527 :SUM : SUM OF EIGENVALUES = -92.020841466 :XSUM : SUM OF EIGENVALUES = -92.025274266 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542810136 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980477790 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.587606611 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.860260910 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.339117658 # Tr(Sigma*G)/2= 69.8183886944 # Tr(Sigma*G)/2-Phidc= -70.5207289635 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4009329535 # Tr(log(-Gimp))= -26.9872226915 # Eimpurity= -94.1999637653 69.8183886944 :XEORB -4.73338168208 :EORB -10.3663568639 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536073036 Ry :2S 001: 2S -59.469790293 Ry :2PP001: 2P* -51.171039019 Ry :2P 001: 2P -50.253697758 Ry :3S 001: 3S -6.129222122 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.858613258 0.000000000 0.000000000 739.858613258 :1S 002: 1S -860.276505881 Ry :2S 002: 2S -108.409541966 Ry :2PP002: 2P* -96.766037913 Ry :2P 002: 2P -94.078762560 Ry :3S 002: 3S -13.166665581 Ry :3PP002: 3P* -9.255655146 Ry :3P 002: 3P -8.886616010 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071059686 Ry :2S 003: 2S -25.192698236 Ry :2PP003: 2P* -19.947943679 Ry :2P 003: 2P -19.735372860 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909822 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519505 0.000000 14883.362351 14889.881856 :RTO002: 2 39.812978 0.000000 34991.543546 35031.356524 :RTO003: 3 46.725584 0.000000 5093.991502 5140.717085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739910 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804989 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686634 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241163 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7775472 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805104 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686613 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241094 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000059 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0000391 for atom 1 spin 1) 0.0000189 :BIG check (qbig,qrms,qtot) 0.130D-04 0.177D-04 0.189D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.004309146201405E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19175 DISTAN 0.346D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.191D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.447D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.141D+00 0.200D+00 0.116D+00 0.116D+00 :DIRM : MEMORY 4/8 RESCALE 4.469 RED 0.380 PRED 0.412 NEXT 0.863 :INFO : DMIXM and Projections 0.116D+00 0.863D+00 :DIRP : |BROYD|= 0.202D-04 |PRATT|= 0.105D-04 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.766D-04 |PRATT|= 0.460D-04 ANGLE= 25.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7775498 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805085 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686614 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241104 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72549455 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.742 0.000 0.000 -224.742 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.742 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.741703704 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE915:915. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.79906 *10**21 V / m**2 V20 TOT/SRF= 0.69200 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39953 0.00000 0.00000 -0.39953 0.00000 0.00000 0.00000 -0.39953 0.00000 0.00000 -0.39953 0.00000 0.00000 0.00000 0.79906 0.00000 0.00000 0.79906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93147 *10**21 V / m**2 V20 TOT/SRF= -1.67270 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96573 0.00000 0.00000 0.96573 0.00000 0.00000 0.00000 0.96573 0.00000 0.00000 0.96573 0.00000 0.00000 0.00000 -1.93147 0.00000 0.00000 -1.93147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36247E+00 :EFG003: EFG = -1.12500 *10**21 V / m**2 V20 TOT/SRF= -0.97428 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56250 0.00000 0.00000 0.56250 0.00000 0.00000 0.00000 0.56250 0.00000 0.00000 0.56250 0.00000 0.00000 0.00000 -1.12500 0.00000 0.00000 -1.12500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.697546004 0.000000000 0.000000000 -964.697546004 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199287E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199287E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482107E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482107E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948667E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948667E-02 :DEN : DENSITY INTEGRAL = -6463.76622334 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11842 -0.11842 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72013 -0.11842 -0.60170 v5,v5c,v5x -0.72013 -0.11842 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69984 v5,v5c,v5x -1.54044 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6409 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399752 -3.6399752 -3.6331972 -3.6331972 -3.6276884 :EIG00006: -3.6261975 -2.1735739 -2.1734236 -2.1730228 -2.1730228 :EIG00011: -2.1729544 -2.1729544 -2.1724088 -2.1723806 -2.1718990 :EIG00016: -2.1718374 -1.8278745 -0.6218458 -0.6100984 -0.6100984 :EIG00021: -0.4977541 -0.3871248 0.0138801 0.0576713 0.0909549 :EIG00026: 0.0909549 0.1034795 0.1876876 0.1876876 0.2280594 :EIG00031: 0.2508492 0.2598403 0.3047782 0.3358960 0.3358960 :EIG00036: 0.5063467 0.5571794 0.5571794 0.6214788 0.6779916 :EIG00041: 0.7196713 0.7768701 0.7860261 0.8964759 0.8964759 :EIG00046: 0.9782715 1.0164330 1.1124273 1.1124273 1.1409999 :EIG00051: 1.1766139 1.1766139 1.2379825 1.2586647 1.3678429 :EIG00056: 1.3678429 1.3715354 1.3807206 1.4343966 1.6628136 :EIG00061: 1.6969929 1.7313854 1.7445774 1.7445774 1.8019242 :EIG00066: 1.8019242 1.8131023 1.8489296 1.9446222 1.9446222 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41760 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981412 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0491 0.0291 2.1339 4.3368 0.0000 1.2713 1.1739 1.2089 2.3949 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9564 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.877296 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.950374 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085703 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06089761 1 5 9.26496418 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29418805 0.02241807 0.00161075 0.00175227 0.01232313 0.02241807 1.22005269 0.00061143 0.00130608 0.00092690 0.00161075 0.00061143 1.19712185 -0.00156950 0.03234939 0.00175227 0.00130608 -0.00156950 1.18309288 0.03243030 0.01232313 0.00092690 0.03234939 0.03243030 1.16644214 :NCOR 6.06095239 2 5 9.26504129 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29420598 -0.02243002 0.00175645 -0.00160726 0.01232169 -0.02243002 1.22005614 -0.00130183 0.00061004 -0.00092833 0.00175645 -0.00130183 1.18229043 0.00156260 0.03244803 -0.00160726 0.00061004 0.00156260 1.19796732 -0.03235271 0.01232169 -0.00092833 0.03244803 -0.03235271 1.16643252 # Ratio to renormalize= 1.000000032557 rho-rho_expected=-0.000002181346 :SUM : SUM OF EIGENVALUES = -92.020880602 :XSUM : SUM OF EIGENVALUES = -92.025313447 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542840302 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980513495 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.587640255 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.860296994 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.339117658 # Tr(Sigma*G)/2= 69.8183886944 # Tr(Sigma*G)/2-Phidc= -70.5207289635 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4009329535 # Tr(log(-Gimp))= -26.9872226915 # Eimpurity= -94.1999637653 69.8183886944 :XEORB -4.73338168208 :EORB -10.3663568639 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536070885 Ry :2S 001: 2S -59.469789218 Ry :2PP001: 2P* -51.171037770 Ry :2P 001: 2P -50.253696525 Ry :3S 001: 3S -6.129223578 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.914802930 0.000000000 0.000000000 739.914802930 :1S 002: 1S -860.276505533 Ry :2S 002: 2S -108.409541741 Ry :2PP002: 2P* -96.766037663 Ry :2P 002: 2P -94.078762314 Ry :3S 002: 3S -13.166665718 Ry :3PP002: 3P* -9.255655287 Ry :3P 002: 3P -8.886616158 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071056471 Ry :2S 003: 2S -25.192695158 Ry :2PP003: 2P* -19.947940586 Ry :2P 003: 2P -19.735369768 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909822 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519521 0.000000 14883.362298 14889.881819 :RTO002: 2 39.812990 0.000000 34991.543535 35031.356525 :RTO003: 3 46.725573 0.000000 5093.991500 5140.717072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686599 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241143 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7775498 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805085 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686614 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241104 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000035 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000022 :DIS : CHARGE DISTANCE ( 0.0000372 for atom 1 spin 1) 0.0000167 :BIG check (qbig,qrms,qtot) 0.124D-04 0.167D-04 0.167D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.662195889875100E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19175 DISTAN 0.231D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.158D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.453D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.141D+00 0.200D+00 0.441D+00 0.141D+00 :DIRM : MEMORY 5/8 RESCALE 4.528 RED 0.819 PRED 0.863 NEXT 0.227 :INFO : DMIXM and Projections 0.141D+00 0.227D+00 :DIRP : |BROYD|= 0.433D-04 |PRATT|= 0.867D-05 ANGLE= 18.9 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.461D-04 ANGLE= 23.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7775515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686609 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241124 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72549862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.783 0.000 0.000 -224.783 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.783 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.782743074 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE916:916. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.80026 *10**21 V / m**2 V20 TOT/SRF= 0.69304 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40013 0.00000 0.00000 -0.40013 0.00000 0.00000 0.00000 -0.40013 0.00000 0.00000 -0.40013 0.00000 0.00000 0.00000 0.80026 0.00000 0.00000 0.80026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.93190 *10**21 V / m**2 V20 TOT/SRF= -1.67308 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96595 0.00000 0.00000 0.96595 0.00000 0.00000 0.00000 0.96595 0.00000 0.00000 0.96595 0.00000 0.00000 0.00000 -1.93190 0.00000 0.00000 -1.93190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12510 *10**21 V / m**2 V20 TOT/SRF= -0.97437 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56255 0.00000 0.00000 0.56255 0.00000 0.00000 0.00000 0.56255 0.00000 0.00000 0.56255 0.00000 0.00000 0.00000 -1.12510 0.00000 0.00000 -1.12510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.878534640 0.000000000 0.000000000 -964.878534640 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199290E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199290E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481992E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481992E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948666E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948666E-02 :DEN : DENSITY INTEGRAL = -6463.76652352 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72012 -0.11841 -0.60170 v5,v5c,v5x -0.72012 -0.11841 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69984 v5,v5c,v5x -1.54044 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6409 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 130 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399723 -3.6399723 -3.6331942 -3.6331942 -3.6276884 :EIG00006: -3.6261975 -2.1735748 -2.1734245 -2.1730234 -2.1730234 :EIG00011: -2.1729550 -2.1729550 -2.1724097 -2.1723815 -2.1718995 :EIG00016: -2.1718379 -1.8278699 -0.6218419 -0.6100937 -0.6100937 :EIG00021: -0.4977564 -0.3871263 0.0138799 0.0576715 0.0909539 :EIG00026: 0.0909539 0.1034804 0.1876867 0.1876867 0.2280591 :EIG00031: 0.2508502 0.2598424 0.3047809 0.3358948 0.3358948 :EIG00036: 0.5063473 0.5571796 0.5571796 0.6214784 0.6779939 :EIG00041: 0.7196704 0.7768686 0.7860279 0.8964768 0.8964768 :EIG00046: 0.9782717 1.0164373 1.1124287 1.1124287 1.1410010 :EIG00051: 1.1766143 1.1766143 1.2379830 1.2586664 1.3678429 :EIG00056: 1.3678429 1.3715362 1.3807192 1.4343957 1.6628119 :EIG00061: 1.6969909 1.7313885 1.7445768 1.7445768 1.8019245 :EIG00066: 1.8019245 1.8131031 1.8489307 1.9446230 1.9446230 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41760 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981406 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0491 0.0291 2.1339 4.3368 0.0000 1.2713 1.1739 1.2089 2.3949 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9564 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.876429 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.950247 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085661 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06088702 1 5 9.26494759 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29419265 0.02241776 0.00161072 0.00175211 0.01232300 0.02241776 1.22004366 0.00061145 0.00130610 0.00092690 0.00161072 0.00061145 1.19712419 -0.00156920 0.03234978 0.00175211 0.00130610 -0.00156920 1.18309490 0.03243054 0.01232300 0.00092690 0.03234978 0.03243054 1.16643162 :NCOR 6.06094180 2 5 9.26502470 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421057 -0.02242971 0.00175629 -0.00160723 0.01232157 -0.02242971 1.22004712 -0.00130186 0.00061007 -0.00092833 0.00175629 -0.00130186 1.18229245 0.00156230 0.03244827 -0.00160723 0.00061007 0.00156230 1.19796965 -0.03235310 0.01232157 -0.00092833 0.03244827 -0.03235310 1.16642201 # Ratio to renormalize= 1.000000032672 rho-rho_expected=-0.000002188999 :SUM : SUM OF EIGENVALUES = -92.020847310 :XSUM : SUM OF EIGENVALUES = -92.025280204 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542806665 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980489509 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.587597360 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.860261742 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.339117658 # Tr(Sigma*G)/2= 69.8183886944 # Tr(Sigma*G)/2-Phidc= -70.5207289635 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.4009329535 # Tr(log(-Gimp))= -26.9872226915 # Eimpurity= -94.1999637653 69.8183886944 :XEORB -4.73338168208 :EORB -10.3663568639 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536058590 Ry :2S 001: 2S -59.469779276 Ry :2PP001: 2P* -51.171027412 Ry :2P 001: 2P -50.253686207 Ry :3S 001: 3S -6.129221255 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.019828316 0.000000000 0.000000000 740.019828316 :1S 002: 1S -860.276505167 Ry :2S 002: 2S -108.409541605 Ry :2PP002: 2P* -96.766037479 Ry :2P 002: 2P -94.078762136 Ry :3S 002: 3S -13.166666338 Ry :3PP002: 3P* -9.255655915 Ry :3P 002: 3P -8.886616800 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071051045 Ry :2S 003: 2S -25.192689913 Ry :2PP003: 2P* -19.947935318 Ry :2P 003: 2P -19.735364502 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909822 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519547 0.000000 14883.362139 14889.881686 :RTO002: 2 39.813028 0.000000 34991.543512 35031.356540 :RTO003: 3 46.725557 0.000000 5093.991497 5140.717054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805043 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686635 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241121 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7775515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686609 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241124 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000086 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000016 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000017 :DIS : CHARGE DISTANCE ( 0.0000086 for atom 1 spin 1) 0.0000044 :BIG check (qbig,qrms,qtot) 0.286D-05 0.394D-05 0.439D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.256155552088420E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19174 DISTAN 0.671D-05 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.330D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.446D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.283D+00 0.200D+00 0.183D+00 0.183D+00 :DIRM : MEMORY 6/8 RESCALE 4.462 RED 0.213 PRED 0.227 NEXT 0.547 :INFO : DMIXM and Projections 0.183D+00 0.547D+00 :DIRP : |BROYD|= 0.578D-05 |PRATT|= 0.322D-05 ANGLE= 22.0 DEGREES :DIRB : |BROYD|= 0.194D-04 |PRATT|= 0.127D-04 ANGLE= 32.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.183 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7775512 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805068 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686614 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241124 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72549631 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.859 0.000 0.000 -224.859 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.859 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.858706324 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE917:917. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.80055 *10**21 V / m**2 V20 TOT/SRF= 0.69330 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40028 0.00000 0.00000 -0.40028 0.00000 0.00000 0.00000 -0.40028 0.00000 0.00000 -0.40028 0.00000 0.00000 0.00000 0.80055 0.00000 0.00000 0.80055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.93190 *10**21 V / m**2 V20 TOT/SRF= -1.67307 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96595 0.00000 0.00000 0.96595 0.00000 0.00000 0.00000 0.96595 0.00000 0.00000 0.96595 0.00000 0.00000 0.00000 -1.93190 0.00000 0.00000 -1.93190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12511 *10**21 V / m**2 V20 TOT/SRF= -0.97438 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56256 0.00000 0.00000 0.56256 0.00000 0.00000 0.00000 0.56256 0.00000 0.00000 0.56256 0.00000 0.00000 0.00000 -1.12511 0.00000 0.00000 -1.12511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.859848055 0.000000000 0.000000000 -964.859848055 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199290E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199290E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481979E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481979E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948664E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948664E-02 :DEN : DENSITY INTEGRAL = -6463.76652716 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11842 -0.11842 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72012 -0.11842 -0.60170 v5,v5c,v5x -0.72012 -0.11842 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69984 v5,v5c,v5x -1.54044 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6409 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399720 -3.6399720 -3.6331940 -3.6331940 -3.6276890 :EIG00006: -3.6261982 -2.1735743 -2.1734240 -2.1730229 -2.1730229 :EIG00011: -2.1729545 -2.1729545 -2.1724092 -2.1723810 -2.1718990 :EIG00016: -2.1718374 -1.8278704 -0.6218423 -0.6100943 -0.6100943 :EIG00021: -0.4977560 -0.3871261 0.0138800 0.0576718 0.0909539 :EIG00026: 0.0909539 0.1034809 0.1876868 0.1876868 0.2280589 :EIG00031: 0.2508499 0.2598428 0.3047813 0.3358949 0.3358949 :EIG00036: 0.5063475 0.5571796 0.5571796 0.6214785 0.6779937 :EIG00041: 0.7196706 0.7768687 0.7860277 0.8964768 0.8964768 :EIG00046: 0.9782716 1.0164369 1.1124286 1.1124286 1.1410010 :EIG00051: 1.1766143 1.1766143 1.2379831 1.2586662 1.3678430 :EIG00056: 1.3678430 1.3715362 1.3807194 1.4343960 1.6628118 :EIG00061: 1.6969910 1.7313881 1.7445768 1.7445768 1.8019246 :EIG00066: 1.8019246 1.8131030 1.8489306 1.9446230 1.9446230 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41767 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980839 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0485 0.0291 2.1339 4.3369 0.0000 1.2714 1.1738 1.2088 2.3944 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5884 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1103 5.9558 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.874281 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769750 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5277 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0744 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5394 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.948515 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3911 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085387 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06034603 1 5 9.26633637 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29431921 0.02237347 0.00159906 0.00173931 0.01232724 0.02237347 1.21991640 0.00061297 0.00131006 0.00091968 0.00159906 0.00061297 1.19707605 -0.00150094 0.03207636 0.00173931 0.00131006 -0.00150094 1.18270207 0.03244713 0.01232724 0.00091968 0.03207636 0.03244713 1.16633230 :NCOR 6.06018582 2 5 9.26609525 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29425715 -0.02243990 0.00174469 -0.00160832 0.01232507 -0.02243990 1.21991740 -0.00129460 0.00060765 -0.00092624 0.00174469 -0.00129460 1.18224538 0.00150856 0.03244391 -0.00160832 0.00060765 0.00150856 1.19744352 -0.03207153 0.01232507 -0.00092624 0.03244391 -0.03207153 1.16632237 # Ratio to renormalize= 1.000000032872 rho-rho_expected=-0.000002202409 :SUM : SUM OF EIGENVALUES = -92.020450051 :XSUM : SUM OF EIGENVALUES = -92.024871535 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542123554 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979516825 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.587478265 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.860590834 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.341250019 # Tr(Sigma*G)/2= 69.8199366758 # Tr(Sigma*G)/2-Phidc= -70.5213133436 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3993341978 # Tr(log(-Gimp))= -26.9682437694 # Eimpurity= -94.2050738808 69.8199366758 :XEORB -4.7332641757 :EORB -10.3664427662 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536059765 Ry :2S 001: 2S -59.469779986 Ry :2PP001: 2P* -51.171028189 Ry :2P 001: 2P -50.253686977 Ry :3S 001: 3S -6.129221319 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.009182236 0.000000000 0.000000000 740.009182236 :1S 002: 1S -860.276504583 Ry :2S 002: 2S -108.409541040 Ry :2PP002: 2P* -96.766036910 Ry :2P 002: 2P -94.078761568 Ry :3S 002: 3S -13.166665831 Ry :3PP002: 3P* -9.255655410 Ry :3P 002: 3P -8.886616298 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071051997 Ry :2S 003: 2S -25.192690711 Ry :2PP003: 2P* -19.947936134 Ry :2P 003: 2P -19.735365316 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909822 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519830 0.000000 14883.362156 14889.881986 :RTO002: 2 39.813622 0.000000 34991.543509 35031.357131 :RTO003: 3 46.725703 0.000000 5093.991499 5140.717202 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7746257 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9799375 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688929 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241457 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7775512 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805068 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686614 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241124 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001471 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000185 :DIS : CHARGE DISTANCE ( 0.0006060 for atom 1 spin 1) 0.0003050 :BIG check (qbig,qrms,qtot) 0.202D-03 0.279D-03 0.305D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.282936041257860E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19174 DISTAN 0.292D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.231D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7775672 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686672 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72519457 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.851 0.000 0.000 -224.851 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.851 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.850665819 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE918:918. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.80051 *10**21 V / m**2 V20 TOT/SRF= 0.69326 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40025 0.00000 0.00000 -0.40025 0.00000 0.00000 0.00000 -0.40025 0.00000 0.00000 -0.40025 0.00000 0.00000 0.00000 0.80051 0.00000 0.00000 0.80051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93185 *10**21 V / m**2 V20 TOT/SRF= -1.67304 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96593 0.00000 0.00000 0.96593 0.00000 0.00000 0.00000 0.96593 0.00000 0.00000 0.96593 0.00000 0.00000 0.00000 -1.93185 0.00000 0.00000 -1.93185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12510 *10**21 V / m**2 V20 TOT/SRF= -0.97437 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56255 0.00000 0.00000 0.56255 0.00000 0.00000 0.00000 0.56255 0.00000 0.00000 0.56255 0.00000 0.00000 0.00000 -1.12510 0.00000 0.00000 -1.12510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.022291198 0.000000000 0.000000000 -965.022291198 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199257E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199257E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481958E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481958E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948669E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948669E-02 :DEN : DENSITY INTEGRAL = -6463.76561645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72011 -0.11841 -0.60171 v5,v5c,v5x -0.72011 -0.11841 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69984 v5,v5c,v5x -1.54044 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67704 0.00000 -0.67704 v5,v5c,v5x -0.67704 0.00000 -0.67704 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6409 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6399946 -3.6399946 -3.6332165 -3.6332165 -3.6277111 :EIG00006: -3.6262202 -2.1735711 -2.1734207 -2.1730197 -2.1730197 :EIG00011: -2.1729513 -2.1729513 -2.1724059 -2.1723777 -2.1718958 :EIG00016: -2.1718342 -1.8278641 -0.6218366 -0.6100877 -0.6100877 :EIG00021: -0.4977588 -0.3871272 0.0138743 0.0576600 0.0909402 :EIG00026: 0.0909402 0.1034623 0.1876730 0.1876730 0.2280409 :EIG00031: 0.2508394 0.2598221 0.3047599 0.3358858 0.3358858 :EIG00036: 0.5063448 0.5571748 0.5571748 0.6214786 0.6779974 :EIG00041: 0.7196636 0.7768618 0.7860296 0.8964768 0.8964768 :EIG00046: 0.9782714 1.0164432 1.1124300 1.1124300 1.1410022 :EIG00051: 1.1766141 1.1766141 1.2379824 1.2586679 1.3678410 :EIG00056: 1.3678410 1.3715354 1.3807187 1.4343916 1.6628107 :EIG00061: 1.6969870 1.7313918 1.7445759 1.7445759 1.8019244 :EIG00066: 1.8019244 1.8131040 1.8489317 1.9446241 1.9446241 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980973 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0486 0.0291 2.1339 4.3369 0.0000 1.2714 1.1739 1.2088 2.3945 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1103 5.9559 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.874151 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769699 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5394 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.948001 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724136 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3911 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085336 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06046921 1 5 9.26652613 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29433559 0.02237364 0.00159978 0.00174237 0.01232591 0.02237364 1.21993002 0.00061299 0.00131018 0.00091967 0.00159978 0.00061299 1.19710976 -0.00150118 0.03207857 0.00174237 0.00131018 -0.00150118 1.18273540 0.03244480 0.01232591 0.00091967 0.03207857 0.03244480 1.16635843 :NCOR 6.06030901 2 5 9.26628503 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29427354 -0.02244006 0.00174774 -0.00160904 0.01232374 -0.02244006 1.21993102 -0.00129472 0.00060768 -0.00092622 0.00174774 -0.00129472 1.18227872 0.00150880 0.03244158 -0.00160904 0.00060768 0.00150880 1.19747723 -0.03207374 0.01232374 -0.00092622 0.03244158 -0.03207374 1.16634850 # Ratio to renormalize= 1.000000032585 rho-rho_expected=-0.000002183172 :SUM : SUM OF EIGENVALUES = -92.020913705 :XSUM : SUM OF EIGENVALUES = -92.025335388 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542500690 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979909925 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.587926152 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.861031335 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.341250019 # Tr(Sigma*G)/2= 69.8199366758 # Tr(Sigma*G)/2-Phidc= -70.5213133436 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3993341978 # Tr(log(-Gimp))= -26.9682437694 # Eimpurity= -94.2050738808 69.8199366758 :XEORB -4.7332641757 :EORB -10.3664427662 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536090683 Ry :2S 001: 2S -59.469810124 Ry :2PP001: 2P* -51.171058535 Ry :2P 001: 2P -50.253717303 Ry :3S 001: 3S -6.129244327 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.100409387 0.000000000 0.000000000 740.100409387 :1S 002: 1S -860.276500111 Ry :2S 002: 2S -108.409536980 Ry :2PP002: 2P* -96.766032786 Ry :2P 002: 2P -94.078757452 Ry :3S 002: 3S -13.166662469 Ry :3PP002: 3P* -9.255652065 Ry :3P 002: 3P -8.886612970 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071045258 Ry :2S 003: 2S -25.192684070 Ry :2PP003: 2P* -19.947929481 Ry :2P 003: 2P -19.735358665 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909823 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519886 0.000000 14883.362317 14889.882203 :RTO002: 2 39.813556 0.000000 34991.543483 35031.357038 :RTO003: 3 46.725667 0.000000 5093.991498 5140.717165 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7744712 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9800710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688415 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7775672 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686672 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001099 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000122 :DIS : CHARGE DISTANCE ( 0.0004169 for atom 1 spin 1) 0.0002132 :BIG check (qbig,qrms,qtot) 0.139D-03 0.193D-03 0.213D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.777621705051883E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19175 DISTAN 0.235D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.165D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.507D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.348D-01 0.200D+00 0.342D+00 0.348D-01 :DIRM : MEMORY 1/8 RESCALE 5.068 RED 0.718 PRED 1.000 NEXT 0.292 :INFO : DMIXM and Projections 0.348D-01 0.292D+00 :DIRP : |BROYD|= 0.619D-04 |PRATT|= 0.244D-04 ANGLE= 2.0 DEGREES :DIRB : |BROYD|= 0.290D-03 |PRATT|= 0.119D-03 ANGLE= 1.9 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804565 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686822 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72524409 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.922 0.000 0.000 -224.922 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.922 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.921881811 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE919:919. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.80033 *10**21 V / m**2 V20 TOT/SRF= 0.69311 -0.04370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40016 0.00000 0.00000 -0.40016 0.00000 0.00000 0.00000 -0.40016 0.00000 0.00000 -0.40016 0.00000 0.00000 0.00000 0.80033 0.00000 0.00000 0.80033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93163 *10**21 V / m**2 V20 TOT/SRF= -1.67284 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96581 0.00000 0.00000 0.96581 0.00000 0.00000 0.00000 0.96581 0.00000 0.00000 0.96581 0.00000 0.00000 0.00000 -1.93163 0.00000 0.00000 -1.93163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12506 *10**21 V / m**2 V20 TOT/SRF= -0.97433 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56253 0.00000 0.00000 0.56253 0.00000 0.00000 0.00000 0.56253 0.00000 0.00000 0.56253 0.00000 0.00000 0.00000 -1.12506 0.00000 0.00000 -1.12506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.443987585 0.000000000 0.000000000 -965.443987585 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199133E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199133E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481912E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481912E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948682E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948682E-02 :DEN : DENSITY INTEGRAL = -6463.76344927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72009 -0.11839 -0.60171 v5,v5c,v5x -0.72009 -0.11839 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69984 v5,v5c,v5x -1.54044 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400498 -3.6400498 -3.6332719 -3.6332719 -3.6277648 :EIG00006: -3.6262740 -2.1735628 -2.1734125 -2.1730116 -2.1730116 :EIG00011: -2.1729432 -2.1729432 -2.1723977 -2.1723695 -2.1718877 :EIG00016: -2.1718261 -1.8278478 -0.6218221 -0.6100711 -0.6100711 :EIG00021: -0.4977659 -0.3871302 0.0138602 0.0576304 0.0909063 :EIG00026: 0.0909063 0.1034161 0.1876391 0.1876391 0.2279970 :EIG00031: 0.2508139 0.2597708 0.3047073 0.3358632 0.3358632 :EIG00036: 0.5063383 0.5571633 0.5571633 0.6214788 0.6780072 :EIG00041: 0.7196464 0.7768448 0.7860346 0.8964769 0.8964769 :EIG00046: 0.9782711 1.0164595 1.1124336 1.1124336 1.1410052 :EIG00051: 1.1766135 1.1766135 1.2379808 1.2586723 1.3678362 :EIG00056: 1.3678362 1.3715335 1.3807169 1.4343808 1.6628077 :EIG00061: 1.6969769 1.7314012 1.7445738 1.7445738 1.8019239 :EIG00066: 1.8019239 1.8131065 1.8489344 1.9446271 1.9446271 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981302 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2715 1.1739 1.2089 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.873900 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.946725 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1852 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085204 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06077165 1 5 9.26699218 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29437487 0.02237407 0.00160163 0.00175002 0.01232261 0.02237407 1.21996344 0.00061306 0.00131048 0.00091964 0.00160163 0.00061306 1.19719237 -0.00150182 0.03208405 0.00175002 0.00131048 -0.00150182 1.18281717 0.03243897 0.01232261 0.00091964 0.03208405 0.03243897 1.16642379 :NCOR 6.06061150 2 5 9.26675115 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29431283 -0.02244048 0.00175539 -0.00161089 0.01232043 -0.02244048 1.21996444 -0.00129503 0.00060775 -0.00092620 0.00175539 -0.00129503 1.18236053 0.00150944 0.03243574 -0.00161089 0.00060775 0.00150944 1.19755983 -0.03207922 0.01232043 -0.00092620 0.03243574 -0.03207922 1.16641387 # Ratio to renormalize= 1.000000032799 rho-rho_expected=-0.000002197552 :SUM : SUM OF EIGENVALUES = -92.022044624 :XSUM : SUM OF EIGENVALUES = -92.026466784 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543417024 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980867807 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589016000 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862104920 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.341250019 # Tr(Sigma*G)/2= 69.8199366758 # Tr(Sigma*G)/2-Phidc= -70.5213133436 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3993341978 # Tr(log(-Gimp))= -26.9682437694 # Eimpurity= -94.2050738808 69.8199366758 :XEORB -4.7332641757 :EORB -10.3664427662 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536163799 Ry :2S 001: 2S -59.469881954 Ry :2PP001: 2P* -51.171130768 Ry :2P 001: 2P -50.253789496 Ry :3S 001: 3S -6.129300570 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.339040766 0.000000000 0.000000000 740.339040766 :1S 002: 1S -860.276488923 Ry :2S 002: 2S -108.409526808 Ry :2PP002: 2P* -96.766022460 Ry :2P 002: 2P -94.078747147 Ry :3S 002: 3S -13.166653931 Ry :3PP002: 3P* -9.255643568 Ry :3P 002: 3P -8.886604513 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071028311 Ry :2S 003: 2S -25.192667319 Ry :2PP003: 2P* -19.947912708 Ry :2P 003: 2P -19.735341893 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909825 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520031 0.000000 14883.362674 14889.882705 :RTO002: 2 39.813391 0.000000 34991.543418 35031.356809 :RTO003: 3 46.725578 0.000000 5093.991495 5140.717073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740913 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804001 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687142 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241121 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804565 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686822 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000888 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000205 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000042 :DIS : CHARGE DISTANCE ( 0.0000888 for atom 1 spin 1) 0.0000445 :BIG check (qbig,qrms,qtot) 0.296D-04 0.408D-04 0.445D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.272425412191847E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19176 DISTAN 0.120D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.435D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.436D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.697D-01 0.200D+00 0.103D+00 0.697D-01 :DIRM : MEMORY 2/8 RESCALE 4.358 RED 0.275 PRED 0.292 NEXT 0.972 :INFO : DMIXM and Projections 0.697D-01 0.972D+00 :DIRP : |BROYD|= 0.240D-04 |PRATT|= 0.215D-04 ANGLE= 1.2 DEGREES :DIRB : |BROYD|= 0.736D-04 |PRATT|= 0.652D-04 ANGLE= 2.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776111 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804525 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686845 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241148 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72536605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.105 0.000 0.000 -225.105 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.105 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.104946819 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE920:920. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.80019 *10**21 V / m**2 V20 TOT/SRF= 0.69299 -0.04370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40010 0.00000 0.00000 -0.40010 0.00000 0.00000 0.00000 -0.40010 0.00000 0.00000 -0.40010 0.00000 0.00000 0.00000 0.80019 0.00000 0.00000 0.80019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93136 *10**21 V / m**2 V20 TOT/SRF= -1.67261 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96568 0.00000 0.00000 0.96568 0.00000 0.00000 0.00000 0.96568 0.00000 0.00000 0.96568 0.00000 0.00000 0.00000 -1.93136 0.00000 0.00000 -1.93136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12503 *10**21 V / m**2 V20 TOT/SRF= -0.97430 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56251 0.00000 0.00000 0.56251 0.00000 0.00000 0.00000 0.56251 0.00000 0.00000 0.56251 0.00000 0.00000 0.00000 -1.12503 0.00000 0.00000 -1.12503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.506518494 0.000000000 0.000000000 -965.506518494 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199026E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199026E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481919E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481919E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948683E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948683E-02 :DEN : DENSITY INTEGRAL = -6463.76350260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72009 -0.11839 -0.60171 v5,v5c,v5x -0.72009 -0.11839 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69984 v5,v5c,v5x -1.54044 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 145 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400519 -3.6400519 -3.6332741 -3.6332741 -3.6277664 :EIG00006: -3.6262756 -2.1735618 -2.1734115 -2.1730107 -2.1730107 :EIG00011: -2.1729423 -2.1729423 -2.1723966 -2.1723685 -2.1718868 :EIG00016: -2.1718253 -1.8278461 -0.6218204 -0.6100693 -0.6100693 :EIG00021: -0.4977668 -0.3871304 0.0138593 0.0576284 0.0909046 :EIG00026: 0.0909046 0.1034132 0.1876374 0.1876374 0.2279955 :EIG00031: 0.2508134 0.2597683 0.3047048 0.3358619 0.3358619 :EIG00036: 0.5063383 0.5571635 0.5571635 0.6214789 0.6780087 :EIG00041: 0.7196453 0.7768437 0.7860355 0.8964769 0.8964769 :EIG00046: 0.9782715 1.0164615 1.1124341 1.1124341 1.1410057 :EIG00051: 1.1766135 1.1766135 1.2379809 1.2586730 1.3678359 :EIG00056: 1.3678359 1.3715338 1.3807168 1.4343801 1.6628075 :EIG00061: 1.6969756 1.7314026 1.7445738 1.7445738 1.8019239 :EIG00066: 1.8019239 1.8131071 1.8489349 1.9446275 1.9446275 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981319 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2715 1.1739 1.2089 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.874025 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.946654 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1852 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085186 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06078455 1 5 9.26701229 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29437462 0.02237412 0.00160183 0.00175064 0.01232239 0.02237412 1.21996480 0.00061308 0.00131049 0.00091963 0.00160183 0.00061308 1.19719555 -0.00150196 0.03208444 0.00175064 0.00131049 -0.00150196 1.18282051 0.03243853 0.01232239 0.00091963 0.03208444 0.03243853 1.16642906 :NCOR 6.06062440 2 5 9.26677126 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29431258 -0.02244053 0.00175601 -0.00161109 0.01232021 -0.02244053 1.21996580 -0.00129504 0.00060776 -0.00092619 0.00175601 -0.00129504 1.18236387 0.00150958 0.03243531 -0.00161109 0.00060776 0.00150958 1.19756301 -0.03207961 0.01232021 -0.00092619 0.03243531 -0.03207961 1.16641914 # Ratio to renormalize= 1.000000032674 rho-rho_expected=-0.000002189139 :SUM : SUM OF EIGENVALUES = -92.022075828 :XSUM : SUM OF EIGENVALUES = -92.026498038 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543434679 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980892006 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589040711 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862132780 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.341250019 # Tr(Sigma*G)/2= 69.8199366758 # Tr(Sigma*G)/2-Phidc= -70.5213133436 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3993341978 # Tr(log(-Gimp))= -26.9682437694 # Eimpurity= -94.2050738808 69.8199366758 :XEORB -4.7332641757 :EORB -10.3664427662 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536161027 Ry :2S 001: 2S -59.469880442 Ry :2PP001: 2P* -51.171129046 Ry :2P 001: 2P -50.253787793 Ry :3S 001: 3S -6.129302414 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.378270779 0.000000000 0.000000000 740.378270779 :1S 002: 1S -860.276488008 Ry :2S 002: 2S -108.409525945 Ry :2PP002: 2P* -96.766021595 Ry :2P 002: 2P -94.078746282 Ry :3S 002: 3S -13.166652951 Ry :3PP002: 3P* -9.255642590 Ry :3P 002: 3P -8.886603533 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071026853 Ry :2S 003: 2S -25.192665773 Ry :2PP003: 2P* -19.947911172 Ry :2P 003: 2P -19.735340356 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909825 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520055 0.000000 14883.362606 14889.882661 :RTO002: 2 39.813377 0.000000 34991.543419 35031.356796 :RTO003: 3 46.725574 0.000000 5093.991496 5140.717070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740744 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804168 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687068 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776111 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804525 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686845 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241148 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000152 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0000841 for atom 1 spin 1) 0.0000406 :BIG check (qbig,qrms,qtot) 0.280D-04 0.383D-04 0.406D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.693545748528093E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19176 DISTAN 0.107D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.390D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.411D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.780D-01 0.200D+00 0.284D+00 0.780D-01 :DIRM : MEMORY 3/8 RESCALE 4.106 RED 0.894 PRED 0.972 NEXT 0.352 :INFO : DMIXM and Projections 0.780D-01 0.352D+00 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.201D-04 ANGLE= 1.6 DEGREES :DIRB : |BROYD|= 0.452D-03 |PRATT|= 0.648D-04 ANGLE= 3.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776240 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804368 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241122 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72537192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.128 0.000 0.000 -225.128 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.128 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.128247715 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE921:921. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.79940 *10**21 V / m**2 V20 TOT/SRF= 0.69230 -0.04374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39970 0.00000 0.00000 -0.39970 0.00000 0.00000 0.00000 -0.39970 0.00000 0.00000 -0.39970 0.00000 0.00000 0.00000 0.79940 0.00000 0.00000 0.79940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.92965 *10**21 V / m**2 V20 TOT/SRF= -1.67113 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96483 0.00000 0.00000 0.96483 0.00000 0.00000 0.00000 0.96483 0.00000 0.00000 0.96483 0.00000 0.00000 0.00000 -1.92965 0.00000 0.00000 -1.92965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12481 *10**21 V / m**2 V20 TOT/SRF= -0.97411 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56240 0.00000 0.00000 0.56240 0.00000 0.00000 0.00000 0.56240 0.00000 0.00000 0.56240 0.00000 0.00000 0.00000 -1.12481 0.00000 0.00000 -1.12481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.734056285 0.000000000 0.000000000 -965.734056285 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198343E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198343E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481976E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481976E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948683E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948683E-02 :DEN : DENSITY INTEGRAL = -6463.76435252 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60171 v5,v5c,v5x -0.72009 -0.11838 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 170 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400511 -3.6400511 -3.6332731 -3.6332731 -3.6277624 :EIG00006: -3.6262716 -2.1735572 -2.1734069 -2.1730071 -2.1730071 :EIG00011: -2.1729387 -2.1729387 -2.1723922 -2.1723640 -2.1718834 :EIG00016: -2.1718219 -1.8278406 -0.6218153 -0.6100634 -0.6100634 :EIG00021: -0.4977700 -0.3871305 0.0138575 0.0576242 0.0909031 :EIG00026: 0.0909031 0.1034077 0.1876363 0.1876363 0.2279972 :EIG00031: 0.2508169 0.2597661 0.3047030 0.3358598 0.3358598 :EIG00036: 0.5063395 0.5571673 0.5571673 0.6214793 0.6780149 :EIG00041: 0.7196436 0.7768421 0.7860395 0.8964768 0.8964768 :EIG00046: 0.9782738 1.0164683 1.1124363 1.1124363 1.1410074 :EIG00051: 1.1766135 1.1766135 1.2379816 1.2586755 1.3678355 :EIG00056: 1.3678355 1.3715361 1.3807168 1.4343790 1.6628074 :EIG00061: 1.6969708 1.7314080 1.7445745 1.7445745 1.8019240 :EIG00066: 1.8019240 1.8131096 1.8489368 1.9446295 1.9446295 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2714 1.1740 1.2089 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.874786 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769551 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1863 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.946585 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724108 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1852 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085122 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06078737 1 5 9.26701796 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29436374 0.02237431 0.00160253 0.00175235 0.01232194 0.02237431 1.21996490 0.00061316 0.00131049 0.00091957 0.00160253 0.00061316 1.19719440 -0.00150271 0.03208529 0.00175235 0.00131049 -0.00150271 1.18282044 0.03243748 0.01232194 0.00091957 0.03208529 0.03243748 1.16644390 :NCOR 6.06062722 2 5 9.26677692 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29430169 -0.02244073 0.00175772 -0.00161179 0.01231977 -0.02244073 1.21996589 -0.00129504 0.00060784 -0.00092613 0.00175772 -0.00129504 1.18236380 0.00151033 0.03243425 -0.00161179 0.00060784 0.00151033 1.19756185 -0.03208046 0.01231977 -0.00092613 0.03243425 -0.03208046 1.16643397 # Ratio to renormalize= 1.000000032739 rho-rho_expected=-0.000002193490 :SUM : SUM OF EIGENVALUES = -92.021975148 :XSUM : SUM OF EIGENVALUES = -92.026397506 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543306846 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980791526 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588912826 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862026613 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.341250019 # Tr(Sigma*G)/2= 69.8199366758 # Tr(Sigma*G)/2-Phidc= -70.5213133436 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3993341978 # Tr(log(-Gimp))= -26.9682437694 # Eimpurity= -94.2050738808 69.8199366758 :XEORB -4.7332641757 :EORB -10.3664427662 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536126788 Ry :2S 001: 2S -59.469853925 Ry :2PP001: 2P* -51.171101195 Ry :2P 001: 2P -50.253760067 Ry :3S 001: 3S -6.129299465 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.533149926 0.000000000 0.000000000 740.533149926 :1S 002: 1S -860.276485251 Ry :2S 002: 2S -108.409523201 Ry :2PP002: 2P* -96.766018892 Ry :2P 002: 2P -94.078743574 Ry :3S 002: 3S -13.166648932 Ry :3PP002: 3P* -9.255638572 Ry :3P 002: 3P -8.886599494 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071023551 Ry :2S 003: 2S -25.192661867 Ry :2PP003: 2P* -19.947907338 Ry :2P 003: 2P -19.735336518 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909824 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520157 0.000000 14883.362118 14889.882276 :RTO002: 2 39.813325 0.000000 34991.543448 35031.356773 :RTO003: 3 46.725574 0.000000 5093.991504 5140.717078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740678 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804351 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686932 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241076 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776240 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804368 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241122 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000197 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000021 :DIS : CHARGE DISTANCE ( 0.0000197 for atom 1 spin 1) 0.0000098 :BIG check (qbig,qrms,qtot) 0.655D-05 0.897D-05 0.976D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.035076464298400E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19174 DISTAN 0.455D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.127D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.383D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.156D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 4/8 RESCALE 3.828 RED 0.335 PRED 0.352 NEXT 0.892 :INFO : DMIXM and Projections 0.112D+00 0.892D+00 :DIRP : |BROYD|= 0.179D-04 |PRATT|= 0.115D-04 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 0.447D-04 |PRATT|= 0.310D-04 ANGLE= 24.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776258 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804362 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241115 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72537675 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.201 0.000 0.000 -225.201 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.201 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.200906359 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE922:922. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.79938 *10**21 V / m**2 V20 TOT/SRF= 0.69228 -0.04374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39969 0.00000 0.00000 -0.39969 0.00000 0.00000 0.00000 -0.39969 0.00000 0.00000 -0.39969 0.00000 0.00000 0.00000 0.79938 0.00000 0.00000 0.79938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.92938 *10**21 V / m**2 V20 TOT/SRF= -1.67089 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96469 0.00000 0.00000 0.96469 0.00000 0.00000 0.00000 0.96469 0.00000 0.00000 0.96469 0.00000 0.00000 0.00000 -1.92938 0.00000 0.00000 -1.92938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12477 *10**21 V / m**2 V20 TOT/SRF= -0.97408 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56238 0.00000 0.00000 0.56238 0.00000 0.00000 0.00000 0.56238 0.00000 0.00000 0.56238 0.00000 0.00000 0.00000 -1.12477 0.00000 0.00000 -1.12477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.668237245 0.000000000 0.000000000 -965.668237245 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198224E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198224E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481984E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481984E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948679E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948679E-02 :DEN : DENSITY INTEGRAL = -6463.76436823 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60171 v5,v5c,v5x -0.72009 -0.11838 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400502 -3.6400502 -3.6332722 -3.6332722 -3.6277618 :EIG00006: -3.6262710 -2.1735569 -2.1734066 -2.1730070 -2.1730070 :EIG00011: -2.1729386 -2.1729386 -2.1723919 -2.1723637 -2.1718833 :EIG00016: -2.1718217 -1.8278423 -0.6218167 -0.6100651 -0.6100651 :EIG00021: -0.4977691 -0.3871299 0.0138578 0.0576251 0.0909040 :EIG00026: 0.0909040 0.1034088 0.1876372 0.1876372 0.2279981 :EIG00031: 0.2508171 0.2597672 0.3047040 0.3358606 0.3358606 :EIG00036: 0.5063397 0.5571676 0.5571676 0.6214795 0.6780142 :EIG00041: 0.7196444 0.7768429 0.7860389 0.8964766 0.8964766 :EIG00046: 0.9782738 1.0164667 1.1124359 1.1124359 1.1410071 :EIG00051: 1.1766135 1.1766135 1.2379817 1.2586750 1.3678356 :EIG00056: 1.3678356 1.3715362 1.3807174 1.4343797 1.6628080 :EIG00061: 1.6969714 1.7314070 1.7445748 1.7445748 1.8019240 :EIG00066: 1.8019240 1.8131094 1.8489365 1.9446293 1.9446293 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41767 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2697 1.1739 1.2087 2.3966 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.888207 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.954942 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085042 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06054144 1 5 9.26958664 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29254868 0.02243260 0.00162850 0.00179024 0.01228542 0.02243260 1.21977928 0.00061036 0.00129510 0.00093114 0.00162850 0.00061036 1.19845636 -0.00153400 0.03208716 0.00179024 0.00129510 -0.00153400 1.18338643 0.03235273 0.01228542 0.00093114 0.03208716 0.03235273 1.16637068 :NCOR 6.06077731 2 5 9.26994378 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29263332 -0.02236065 0.00179217 -0.00161499 0.01228490 -0.02236065 1.21978344 -0.00131242 0.00061857 -0.00092378 0.00179217 -0.00131242 1.18380489 0.00151644 0.03238319 -0.00161499 0.00061857 0.00151644 1.19818567 -0.03210468 0.01228490 -0.00092378 0.03238319 -0.03210468 1.16636999 # Ratio to renormalize= 1.000000032219 rho-rho_expected=-0.000002158687 :SUM : SUM OF EIGENVALUES = -92.021805714 :XSUM : SUM OF EIGENVALUES = -92.026228270 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542457445 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979978307 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588707407 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862304125 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343826478 # Tr(Sigma*G)/2= 69.822814364 # Tr(Sigma*G)/2-Phidc= -70.5210121137 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3953527709 # Tr(log(-Gimp))= -26.9923967856 # Eimpurity= -94.2095414847 69.822814364 :XEORB -4.73297154619 :EORB -10.3663984862 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536126545 Ry :2S 001: 2S -59.469853466 Ry :2PP001: 2P* -51.171100770 Ry :2P 001: 2P -50.253759639 Ry :3S 001: 3S -6.129298652 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.500753440 0.000000000 0.000000000 740.500753440 :1S 002: 1S -860.276485410 Ry :2S 002: 2S -108.409523278 Ry :2PP002: 2P* -96.766018985 Ry :2P 002: 2P -94.078743664 Ry :3S 002: 3S -13.166648743 Ry :3PP002: 3P* -9.255638378 Ry :3P 002: 3P -8.886599294 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071025430 Ry :2S 003: 2S -25.192663736 Ry :2PP003: 2P* -19.947909209 Ry :2P 003: 2P -19.735338388 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909824 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520168 0.000000 14883.362129 14889.882296 :RTO002: 2 39.813325 0.000000 34991.543456 35031.356781 :RTO003: 3 46.725585 0.000000 5093.991504 5140.717089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740870 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803883 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687264 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241158 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776258 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804362 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241115 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000366 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000195 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0000366 for atom 1 spin 1) 0.0000233 :BIG check (qbig,qrms,qtot) 0.122D-04 0.186D-04 0.233D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.110414878896064E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19174 DISTAN 0.471D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.271D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804350 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686959 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241116 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72518518 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.167 0.000 0.000 -225.167 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.167 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.167483805 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE923:923. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.79972 *10**21 V / m**2 V20 TOT/SRF= 0.69258 -0.04374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39986 0.00000 0.00000 -0.39986 0.00000 0.00000 0.00000 -0.39986 0.00000 0.00000 -0.39986 0.00000 0.00000 0.00000 0.79972 0.00000 0.00000 0.79972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.92956 *10**21 V / m**2 V20 TOT/SRF= -1.67105 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96478 0.00000 0.00000 0.96478 0.00000 0.00000 0.00000 0.96478 0.00000 0.00000 0.96478 0.00000 0.00000 0.00000 -1.92956 0.00000 0.00000 -1.92956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12476 *10**21 V / m**2 V20 TOT/SRF= -0.97407 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56238 0.00000 0.00000 0.56238 0.00000 0.00000 0.00000 0.56238 0.00000 0.00000 0.56238 0.00000 0.00000 0.00000 -1.12476 0.00000 0.00000 -1.12476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.653979427 0.000000000 0.000000000 -965.653979427 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198316E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198316E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482009E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482009E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948682E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948682E-02 :DEN : DENSITY INTEGRAL = -6463.76436236 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60171 v5,v5c,v5x -0.72009 -0.11838 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400504 -3.6400504 -3.6332724 -3.6332724 -3.6277635 :EIG00006: -3.6262727 -2.1735564 -2.1734061 -2.1730064 -2.1730064 :EIG00011: -2.1729380 -2.1729380 -2.1723914 -2.1723632 -2.1718827 :EIG00016: -2.1718211 -1.8278424 -0.6218168 -0.6100652 -0.6100652 :EIG00021: -0.4977688 -0.3871296 0.0138576 0.0576253 0.0909036 :EIG00026: 0.0909036 0.1034090 0.1876368 0.1876368 0.2279968 :EIG00031: 0.2508162 0.2597673 0.3047040 0.3358605 0.3358605 :EIG00036: 0.5063398 0.5571674 0.5571674 0.6214796 0.6780139 :EIG00041: 0.7196445 0.7768425 0.7860388 0.8964767 0.8964767 :EIG00046: 0.9782734 1.0164666 1.1124359 1.1124359 1.1410072 :EIG00051: 1.1766136 1.1766136 1.2379817 1.2586750 1.3678356 :EIG00056: 1.3678356 1.3715359 1.3807175 1.4343798 1.6628079 :EIG00061: 1.6969716 1.7314068 1.7445748 1.7445748 1.8019241 :EIG00066: 1.8019241 1.8131093 1.8489365 1.9446293 1.9446293 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41767 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981295 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2698 1.1739 1.2087 2.3966 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.887755 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.954941 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085044 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06054627 1 5 9.26959371 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29255427 0.02243248 0.00162836 0.00178997 0.01228541 0.02243248 1.21977737 0.00061035 0.00129512 0.00093114 0.00162836 0.00061035 1.19845902 -0.00153393 0.03208722 0.00178997 0.00129512 -0.00153393 1.18338884 0.03235290 0.01228541 0.00093114 0.03208722 0.03235290 1.16636678 :NCOR 6.06078214 2 5 9.26995084 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29263890 -0.02236054 0.00179190 -0.00161485 0.01228489 -0.02236054 1.21978152 -0.00131244 0.00061856 -0.00092379 0.00179190 -0.00131244 1.18380731 0.00151637 0.03238335 -0.00161485 0.00061856 0.00151637 1.19818832 -0.03210474 0.01228489 -0.00092379 0.03238335 -0.03210474 1.16636609 # Ratio to renormalize= 1.000000032169 rho-rho_expected=-0.000002155350 :SUM : SUM OF EIGENVALUES = -92.021809591 :XSUM : SUM OF EIGENVALUES = -92.026232149 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542458707 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979979575 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588711280 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862306852 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343826478 # Tr(Sigma*G)/2= 69.822814364 # Tr(Sigma*G)/2-Phidc= -70.5210121137 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3953527709 # Tr(log(-Gimp))= -26.9923967856 # Eimpurity= -94.2095414847 69.822814364 :XEORB -4.73297154619 :EORB -10.3663984862 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536127719 Ry :2S 001: 2S -59.469854580 Ry :2PP001: 2P* -51.171101897 Ry :2P 001: 2P -50.253760765 Ry :3S 001: 3S -6.129299405 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.493266798 0.000000000 0.000000000 740.493266798 :1S 002: 1S -860.276484740 Ry :2S 002: 2S -108.409522656 Ry :2PP002: 2P* -96.766018356 Ry :2P 002: 2P -94.078743036 Ry :3S 002: 3S -13.166648183 Ry :3PP002: 3P* -9.255637819 Ry :3P 002: 3P -8.886598737 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071025391 Ry :2S 003: 2S -25.192663731 Ry :2PP003: 2P* -19.947909200 Ry :2P 003: 2P -19.735338380 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909824 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520168 0.000000 14883.362138 14889.882306 :RTO002: 2 39.813314 0.000000 34991.543454 35031.356768 :RTO003: 3 46.725584 0.000000 5093.991504 5140.717088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740824 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803928 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687242 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241156 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804350 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686959 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241116 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000042 :DIS : CHARGE DISTANCE ( 0.0000296 for atom 1 spin 1) 0.0000197 :BIG check (qbig,qrms,qtot) 0.987D-05 0.155D-04 0.197D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.051118985741086E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19174 DISTAN 0.458D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.264D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.446D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.257D-01 0.200D+00 0.277D+00 0.257D-01 :DIRM : MEMORY 1/8 RESCALE 4.457 RED 0.974 PRED 1.000 NEXT 0.361 :INFO : DMIXM and Projections 0.257D-01 0.361D+00 :DIRP : |BROYD|= 0.993D-03 |PRATT|= 0.308D-04 ANGLE= 0.0 DEGREES :DIRB : |BROYD|= 0.454D-02 |PRATT|= 0.141D-03 ANGLE= 0.0 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687193 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72518709 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.161 0.000 0.000 -225.161 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.161 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.160712629 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE924:924. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.81030 *10**21 V / m**2 V20 TOT/SRF= 0.70174 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40515 0.00000 0.00000 -0.40515 0.00000 0.00000 0.00000 -0.40515 0.00000 0.00000 -0.40515 0.00000 0.00000 0.00000 0.81030 0.00000 0.00000 0.81030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93533 *10**21 V / m**2 V20 TOT/SRF= -1.67605 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96767 0.00000 0.00000 0.96767 0.00000 0.00000 0.00000 0.96767 0.00000 0.00000 0.96767 0.00000 0.00000 0.00000 -1.93533 0.00000 0.00000 -1.93533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12454 *10**21 V / m**2 V20 TOT/SRF= -0.97388 -0.03391 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.190352570 0.000000000 0.000000000 -965.190352570 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201294E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201294E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482805E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482805E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948776E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948776E-02 :DEN : DENSITY INTEGRAL = -6463.76441894 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72009 -0.11839 -0.60170 v5,v5c,v5x -0.72009 -0.11839 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84062 -0.69984 v5,v5c,v5x -1.54045 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400512 -3.6400512 -3.6332733 -3.6332733 -3.6278125 :EIG00006: -3.6263217 -2.1735422 -2.1733918 -2.1729892 -2.1729892 :EIG00011: -2.1729208 -2.1729208 -2.1723767 -2.1723485 -2.1718649 :EIG00016: -2.1718033 -1.8278453 -0.6218193 -0.6100687 -0.6100687 :EIG00021: -0.4977590 -0.3871214 0.0138540 0.0576346 0.0908927 :EIG00026: 0.0908927 0.1034179 0.1876269 0.1876269 0.2279588 :EIG00031: 0.2507903 0.2597744 0.3047095 0.3358583 0.3358583 :EIG00036: 0.5063453 0.5571621 0.5571621 0.6214836 0.6780043 :EIG00041: 0.7196494 0.7768304 0.7860360 0.8964796 0.8964796 :EIG00046: 0.9782635 1.0164623 1.1124366 1.1124366 1.1410108 :EIG00051: 1.1766169 1.1766169 1.2379837 1.2586734 1.3678361 :EIG00056: 1.3678361 1.3715285 1.3807207 1.4343856 1.6628075 :EIG00061: 1.6969778 1.7313986 1.7445745 1.7445745 1.8019271 :EIG00066: 1.8019271 1.8131081 1.8489391 1.9446315 1.9446315 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981406 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0490 0.0291 2.1339 4.3369 0.0000 1.2699 1.1738 1.2086 2.3967 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9563 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.873679 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.955017 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085119 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06066761 1 5 9.26976863 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29272580 0.02242875 0.00162404 0.00178095 0.01228534 0.02242875 1.21971392 0.00060998 0.00129555 0.00093136 0.00162404 0.00060998 1.19853353 -0.00153188 0.03208861 0.00178095 0.00129555 -0.00153188 1.18345576 0.03235850 0.01228534 0.00093136 0.03208861 0.03235850 1.16623861 :NCOR 6.06090326 2 5 9.27012544 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29281029 -0.02235683 0.00178291 -0.00161053 0.01228481 -0.02235683 1.21971807 -0.00131287 0.00061819 -0.00092401 0.00178291 -0.00131287 1.18387429 0.00151432 0.03238895 -0.00161053 0.00061819 0.00151432 1.19826269 -0.03210613 0.01228481 -0.00092401 0.03238895 -0.03210613 1.16623792 # Ratio to renormalize= 1.000000032090 rho-rho_expected=-0.000002150039 :SUM : SUM OF EIGENVALUES = -92.021821712 :XSUM : SUM OF EIGENVALUES = -92.026244250 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542408559 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979927236 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588725573 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862288222 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343826478 # Tr(Sigma*G)/2= 69.822814364 # Tr(Sigma*G)/2-Phidc= -70.5210121137 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3953527709 # Tr(log(-Gimp))= -26.9923967856 # Eimpurity= -94.2095414847 69.822814364 :XEORB -4.73297154619 :EORB -10.3663984862 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536155680 Ry :2S 001: 2S -59.469881089 Ry :2PP001: 2P* -51.171128712 Ry :2P 001: 2P -50.253787551 Ry :3S 001: 3S -6.129317361 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.250345368 0.000000000 0.000000000 740.250345368 :1S 002: 1S -860.276465148 Ry :2S 002: 2S -108.409504419 Ry :2PP002: 2P* -96.765999921 Ry :2P 002: 2P -94.078724628 Ry :3S 002: 3S -13.166631576 Ry :3PP002: 3P* -9.255621250 Ry :3P 002: 3P -8.886582204 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071025142 Ry :2S 003: 2S -25.192664528 Ry :2PP003: 2P* -19.947909877 Ry :2P 003: 2P -19.735339064 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909825 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520175 0.000000 14883.362365 14889.882540 :RTO002: 2 39.812991 0.000000 34991.543387 35031.356378 :RTO003: 3 46.725559 0.000000 5093.991491 5140.717049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739738 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805042 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686692 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687193 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001793 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000361 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0001793 for atom 1 spin 1) 0.0000871 :BIG check (qbig,qrms,qtot) 0.598D-04 0.818D-04 0.871D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.107215616497743E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.101D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.789D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.467D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.514D-01 0.200D+00 0.102D+00 0.514D-01 :DIRM : MEMORY 2/8 RESCALE 4.667 RED 0.295 PRED 0.361 NEXT 0.984 :INFO : DMIXM and Projections 0.514D-01 0.984D+00 :DIRP : |BROYD|= 0.567D-04 |PRATT|= 0.142D-04 ANGLE= 47.5 DEGREES :DIRB : |BROYD|= 0.260D-03 |PRATT|= 0.834D-04 ANGLE= 46.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776413 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804042 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687177 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72523494 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.940 0.000 0.000 -224.940 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.940 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.940007202 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE925:925. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.81014 *10**21 V / m**2 V20 TOT/SRF= 0.70160 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40507 0.00000 0.00000 -0.40507 0.00000 0.00000 0.00000 -0.40507 0.00000 0.00000 -0.40507 0.00000 0.00000 0.00000 0.81014 0.00000 0.00000 0.81014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93567 *10**21 V / m**2 V20 TOT/SRF= -1.67634 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96783 0.00000 0.00000 0.96783 0.00000 0.00000 0.00000 0.96783 0.00000 0.00000 0.96783 0.00000 0.00000 0.00000 -1.93567 0.00000 0.00000 -1.93567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12453 *10**21 V / m**2 V20 TOT/SRF= -0.97387 -0.03391 V22 TOT/SRF= 0.00000 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 -1.12453 0.00000 0.00000 -1.12453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.172622704 0.000000000 0.000000000 -965.172622704 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201460E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201460E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482861E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482861E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948782E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948782E-02 :DEN : DENSITY INTEGRAL = -6463.76478755 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72009 -0.11839 -0.60170 v5,v5c,v5x -0.72009 -0.11839 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84062 -0.69984 v5,v5c,v5x -1.54045 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 163 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400429 -3.6400429 -3.6332650 -3.6332650 -3.6278041 :EIG00006: -3.6263134 -2.1735437 -2.1733934 -2.1729907 -2.1729907 :EIG00011: -2.1729223 -2.1729223 -2.1723783 -2.1723501 -2.1718664 :EIG00016: -2.1718048 -1.8278465 -0.6218204 -0.6100699 -0.6100699 :EIG00021: -0.4977586 -0.3871214 0.0138558 0.0576384 0.0908975 :EIG00026: 0.0908975 0.1034241 0.1876318 0.1876318 0.2279650 :EIG00031: 0.2507943 0.2597817 0.3047170 0.3358613 0.3358613 :EIG00036: 0.5063463 0.5571640 0.5571640 0.6214836 0.6780035 :EIG00041: 0.7196517 0.7768324 0.7860359 0.8964797 0.8964797 :EIG00046: 0.9782637 1.0164611 1.1124364 1.1124364 1.1410105 :EIG00051: 1.1766170 1.1766170 1.2379839 1.2586732 1.3678368 :EIG00056: 1.3678368 1.3715287 1.3807208 1.4343870 1.6628078 :EIG00061: 1.6969789 1.7313980 1.7445748 1.7445748 1.8019272 :EIG00066: 1.8019272 1.8131080 1.8489391 1.9446313 1.9446313 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0490 0.0291 2.1339 4.3369 0.0000 1.2699 1.1737 1.2086 2.3967 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.873818 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769545 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.955180 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085128 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06062170 1 5 9.26969787 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29272054 0.02242869 0.00162381 0.00177993 0.01228578 0.02242869 1.21970886 0.00060997 0.00129550 0.00093136 0.00162381 0.00060997 1.19851960 -0.00153180 0.03208787 0.00177993 0.00129550 -0.00153180 1.18344228 0.03235926 0.01228578 0.00093136 0.03208787 0.03235926 1.16623042 :NCOR 6.06085736 2 5 9.27005469 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29280504 -0.02235677 0.00178189 -0.00161030 0.01228525 -0.02235677 1.21971301 -0.00131281 0.00061818 -0.00092401 0.00178189 -0.00131281 1.18386080 0.00151424 0.03238971 -0.00161030 0.00061818 0.00151424 1.19824877 -0.03210539 0.01228525 -0.00092401 0.03238971 -0.03210539 1.16622973 # Ratio to renormalize= 1.000000031917 rho-rho_expected=-0.000002138445 :SUM : SUM OF EIGENVALUES = -92.021656610 :XSUM : SUM OF EIGENVALUES = -92.026079094 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542273154 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979788649 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588563599 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862131205 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343826478 # Tr(Sigma*G)/2= 69.822814364 # Tr(Sigma*G)/2-Phidc= -70.5210121137 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3953527709 # Tr(log(-Gimp))= -26.9923967856 # Eimpurity= -94.2095414847 69.822814364 :XEORB -4.73297154619 :EORB -10.3663984862 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536141818 Ry :2S 001: 2S -59.469867920 Ry :2PP001: 2P* -51.171115385 Ry :2P 001: 2P -50.253774239 Ry :3S 001: 3S -6.129308713 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.242438310 0.000000000 0.000000000 740.242438310 :1S 002: 1S -860.276467465 Ry :2S 002: 2S -108.409506531 Ry :2PP002: 2P* -96.766002069 Ry :2P 002: 2P -94.078726772 Ry :3S 002: 3S -13.166633161 Ry :3PP002: 3P* -9.255622824 Ry :3P 002: 3P -8.886583766 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071026411 Ry :2S 003: 2S -25.192665763 Ry :2PP003: 2P* -19.947911116 Ry :2P 003: 2P -19.735340303 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909825 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520164 0.000000 14883.362267 14889.882431 :RTO002: 2 39.813019 0.000000 34991.543405 35031.356424 :RTO003: 3 46.725569 0.000000 5093.991491 5140.717060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740301 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686879 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241144 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776413 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804042 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687177 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001010 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000223 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000031 :DIS : CHARGE DISTANCE ( 0.0001010 for atom 1 spin 1) 0.0000499 :BIG check (qbig,qrms,qtot) 0.337D-04 0.463D-04 0.499D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.086321901114331E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.785D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.517D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.469D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.779D-01 0.200D+00 0.185D+00 0.779D-01 :DIRM : MEMORY 3/8 RESCALE 4.692 RED 0.659 PRED 0.984 NEXT 0.541 :INFO : DMIXM and Projections 0.779D-01 0.541D+00 :DIRP : |BROYD|= 0.940D-04 |PRATT|= 0.169D-04 ANGLE= 48.9 DEGREES :DIRB : |BROYD|= 0.426D-03 |PRATT|= 0.834D-04 ANGLE= 45.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804080 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687154 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241152 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72521696 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.930 0.000 0.000 -224.930 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.930 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.930184394 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE926:926. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.80911 *10**21 V / m**2 V20 TOT/SRF= 0.70071 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40456 0.00000 0.00000 -0.40456 0.00000 0.00000 0.00000 -0.40456 0.00000 0.00000 -0.40456 0.00000 0.00000 0.00000 0.80911 0.00000 0.00000 0.80911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93626 *10**21 V / m**2 V20 TOT/SRF= -1.67685 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96813 0.00000 0.00000 0.96813 0.00000 0.00000 0.00000 0.96813 0.00000 0.00000 0.96813 0.00000 0.00000 0.00000 -1.93626 0.00000 0.00000 -1.93626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12452 *10**21 V / m**2 V20 TOT/SRF= -0.97387 -0.03391 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.236423476 0.000000000 0.000000000 -965.236423476 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201736E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201736E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482948E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482948E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948797E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948797E-02 :DEN : DENSITY INTEGRAL = -6463.76509131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72009 -0.11839 -0.60170 v5,v5c,v5x -0.72009 -0.11839 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84062 -0.69983 v5,v5c,v5x -1.54045 -0.84062 -0.69983 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400364 -3.6400364 -3.6332585 -3.6332585 -3.6277943 :EIG00006: -3.6263036 -2.1735466 -2.1733963 -2.1729934 -2.1729934 :EIG00011: -2.1729250 -2.1729250 -2.1723811 -2.1723529 -2.1718691 :EIG00016: -2.1718075 -1.8278458 -0.6218198 -0.6100693 -0.6100693 :EIG00021: -0.4977596 -0.3871222 0.0138573 0.0576404 0.0909018 :EIG00026: 0.0909018 0.1034279 0.1876361 0.1876361 0.2279715 :EIG00031: 0.2507988 0.2597867 0.3047222 0.3358635 0.3358635 :EIG00036: 0.5063468 0.5571660 0.5571660 0.6214833 0.6780038 :EIG00041: 0.7196528 0.7768338 0.7860366 0.8964796 0.8964796 :EIG00046: 0.9782644 1.0164617 1.1124366 1.1124366 1.1410104 :EIG00051: 1.1766170 1.1766170 1.2379837 1.2586735 1.3678375 :EIG00056: 1.3678375 1.3715290 1.3807204 1.4343875 1.6628080 :EIG00061: 1.6969793 1.7313986 1.7445751 1.7445751 1.8019269 :EIG00066: 1.8019269 1.8131082 1.8489394 1.9446311 1.9446311 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41767 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981313 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2699 1.1737 1.2086 2.3966 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.874875 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769563 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.955271 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085121 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06057706 1 5 9.26962964 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29270864 0.02242886 0.00162387 0.00177968 0.01228609 0.02242886 1.21970861 0.00060998 0.00129542 0.00093132 0.00162387 0.00060998 1.19850131 -0.00153184 0.03208723 0.00177968 0.00129542 -0.00153184 1.18342532 0.03235940 0.01228609 0.00093132 0.03208723 0.03235940 1.16623318 :NCOR 6.06081274 2 5 9.26998649 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29279315 -0.02235693 0.00178164 -0.00161036 0.01228557 -0.02235693 1.21971276 -0.00131274 0.00061819 -0.00092397 0.00178164 -0.00131274 1.18384383 0.00151428 0.03238985 -0.00161036 0.00061819 0.00151428 1.19823051 -0.03210475 0.01228557 -0.00092397 0.03238985 -0.03210475 1.16623249 # Ratio to renormalize= 1.000000031920 rho-rho_expected=-0.000002138673 :SUM : SUM OF EIGENVALUES = -92.021536677 :XSUM : SUM OF EIGENVALUES = -92.025959124 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542178282 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979694158 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588443248 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862019170 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343826478 # Tr(Sigma*G)/2= 69.822814364 # Tr(Sigma*G)/2-Phidc= -70.5210121137 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3953527709 # Tr(log(-Gimp))= -26.9923967856 # Eimpurity= -94.2095414847 69.822814364 :XEORB -4.73297154619 :EORB -10.3663984862 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536126893 Ry :2S 001: 2S -59.469853848 Ry :2PP001: 2P* -51.171101113 Ry :2P 001: 2P -50.253759986 Ry :3S 001: 3S -6.129300632 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.281702708 0.000000000 0.000000000 740.281702708 :1S 002: 1S -860.276471612 Ry :2S 002: 2S -108.409510348 Ry :2PP002: 2P* -96.766005946 Ry :2P 002: 2P -94.078730640 Ry :3S 002: 3S -13.166636072 Ry :3PP002: 3P* -9.255625717 Ry :3P 002: 3P -8.886586638 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071025892 Ry :2S 003: 2S -25.192665160 Ry :2PP003: 2P* -19.947910522 Ry :2P 003: 2P -19.735339708 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909824 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520164 0.000000 14883.362139 14889.882303 :RTO002: 2 39.813065 0.000000 34991.543437 35031.356501 :RTO003: 3 46.725575 0.000000 5093.991492 5140.717067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740807 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687060 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241162 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804080 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687154 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241152 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000183 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000075 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000023 :DIS : CHARGE DISTANCE ( 0.0000183 for atom 1 spin 1) 0.0000108 :BIG check (qbig,qrms,qtot) 0.609D-05 0.887D-05 0.108D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.269772039228000E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.503D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.237D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.453D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.156D+00 0.200D+00 0.329D+00 0.156D+00 :DIRM : MEMORY 4/8 RESCALE 4.534 RED 0.467 PRED 0.541 NEXT 0.303 :INFO : DMIXM and Projections 0.156D+00 0.303D+00 :DIRP : |BROYD|= 0.580D-04 |PRATT|= 0.209D-04 ANGLE= 13.2 DEGREES :DIRB : |BROYD|= 0.227D-03 |PRATT|= 0.778D-04 ANGLE= 14.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776403 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804112 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687110 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72520006 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.955 0.000 0.000 -224.955 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.955 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.954720768 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE927:927. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.80525 *10**21 V / m**2 V20 TOT/SRF= 0.69736 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40262 0.00000 0.00000 -0.40262 0.00000 0.00000 0.00000 -0.40262 0.00000 0.00000 -0.40262 0.00000 0.00000 0.00000 0.80525 0.00000 0.00000 0.80525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93656 *10**21 V / m**2 V20 TOT/SRF= -1.67711 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96828 0.00000 0.00000 0.96828 0.00000 0.00000 0.00000 0.96828 0.00000 0.00000 0.96828 0.00000 0.00000 0.00000 -1.93656 0.00000 0.00000 -1.93656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12454 *10**21 V / m**2 V20 TOT/SRF= -0.97388 -0.03391 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.495741539 0.000000000 0.000000000 -965.495741539 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201830E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201830E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482972E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482972E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948817E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948817E-02 :DEN : DENSITY INTEGRAL = -6463.76487392 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60170 v5,v5c,v5x -0.72009 -0.11838 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 163 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400416 -3.6400416 -3.6332636 -3.6332636 -3.6277847 :EIG00006: -3.6262939 -2.1735515 -2.1734012 -2.1729986 -2.1729986 :EIG00011: -2.1729302 -2.1729302 -2.1723861 -2.1723579 -2.1718744 :EIG00016: -2.1718128 -1.8278411 -0.6218155 -0.6100644 -0.6100644 :EIG00021: -0.4977642 -0.3871256 0.0138564 0.0576340 0.0909017 :EIG00026: 0.0909017 0.1034197 0.1876359 0.1876359 0.2279763 :EIG00031: 0.2508031 0.2597789 0.3047147 0.3358618 0.3358618 :EIG00036: 0.5063446 0.5571668 0.5571668 0.6214824 0.6780077 :EIG00041: 0.7196495 0.7768339 0.7860391 0.8964789 0.8964789 :EIG00046: 0.9782670 1.0164665 1.1124372 1.1124372 1.1410101 :EIG00051: 1.1766162 1.1766162 1.2379824 1.2586751 1.3678375 :EIG00056: 1.3678375 1.3715297 1.3807191 1.4343846 1.6628081 :EIG00061: 1.6969768 1.7314026 1.7445752 1.7445752 1.8019257 :EIG00066: 1.8019257 1.8131091 1.8489401 1.9446311 1.9446311 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41767 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981312 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2699 1.1738 1.2087 2.3966 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.879231 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.955089 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085077 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06056843 1 5 9.26961937 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29267038 0.02242997 0.00162519 0.00178286 0.01228576 0.02242997 1.21973105 0.00061007 0.00129530 0.00093121 0.00162519 0.00061007 1.19847933 -0.00153248 0.03208727 0.00178286 0.00129530 -0.00153248 1.18340685 0.03235699 0.01228576 0.00093121 0.03208727 0.03235699 1.16628082 :NCOR 6.06080416 2 5 9.26997630 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29275492 -0.02235803 0.00178481 -0.00161168 0.01228524 -0.02235803 1.21973520 -0.00131261 0.00061828 -0.00092386 0.00178481 -0.00131261 1.18382534 0.00151493 0.03238744 -0.00161168 0.00061828 0.00151493 1.19820857 -0.03210479 0.01228524 -0.00092386 0.03238744 -0.03210479 1.16628013 # Ratio to renormalize= 1.000000032106 rho-rho_expected=-0.000002151131 :SUM : SUM OF EIGENVALUES = -92.021662628 :XSUM : SUM OF EIGENVALUES = -92.026085121 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542298254 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979822793 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588560583 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862148513 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343826478 # Tr(Sigma*G)/2= 69.822814364 # Tr(Sigma*G)/2-Phidc= -70.5210121137 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3953527709 # Tr(log(-Gimp))= -26.9923967856 # Eimpurity= -94.2095414847 69.822814364 :XEORB -4.73297154619 :EORB -10.3663984862 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536122727 Ry :2S 001: 2S -59.469849799 Ry :2PP001: 2P* -51.171096987 Ry :2P 001: 2P -50.253755869 Ry :3S 001: 3S -6.129300517 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.430321024 0.000000000 0.000000000 740.430321024 :1S 002: 1S -860.276478362 Ry :2S 002: 2S -108.409516662 Ry :2PP002: 2P* -96.766012332 Ry :2P 002: 2P -94.078737017 Ry :3S 002: 3S -13.166641359 Ry :3PP002: 3P* -9.255630977 Ry :3P 002: 3P -8.886591873 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071022099 Ry :2S 003: 2S -25.192660979 Ry :2PP003: 2P* -19.947906384 Ry :2P 003: 2P -19.735335568 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909824 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520191 0.000000 14883.362053 14889.882245 :RTO002: 2 39.813145 0.000000 34991.543474 35031.356619 :RTO003: 3 46.725568 0.000000 5093.991497 5140.717064 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740767 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804105 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687102 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776403 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687110 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000033 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000016 :DIS : CHARGE DISTANCE ( 0.0000154 for atom 1 spin 1) 0.0000078 :BIG check (qbig,qrms,qtot) 0.513D-05 0.706D-05 0.780D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.457915556963620E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.114D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.594D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.448D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.312D+00 0.200D+00 0.153D+00 0.153D+00 :DIRM : MEMORY 5/8 RESCALE 4.482 RED 0.249 PRED 0.303 NEXT 0.653 :INFO : DMIXM and Projections 0.153D+00 0.653D+00 :DIRP : |BROYD|= 0.986D-05 |PRATT|= 0.458D-05 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.333D-04 |PRATT|= 0.190D-04 ANGLE= 38.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.153 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804120 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687103 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72519796 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.065 0.000 0.000 -225.065 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.065 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.065420515 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE928:928. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.80472 *10**21 V / m**2 V20 TOT/SRF= 0.69691 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40236 0.00000 0.00000 -0.40236 0.00000 0.00000 0.00000 -0.40236 0.00000 0.00000 -0.40236 0.00000 0.00000 0.00000 0.80472 0.00000 0.00000 0.80472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93660 *10**21 V / m**2 V20 TOT/SRF= -1.67715 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96830 0.00000 0.00000 0.96830 0.00000 0.00000 0.00000 0.96830 0.00000 0.00000 0.96830 0.00000 0.00000 0.00000 -1.93660 0.00000 0.00000 -1.93660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12453 *10**21 V / m**2 V20 TOT/SRF= -0.97388 -0.03391 V22 TOT/SRF= 0.00000 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 -1.12453 0.00000 0.00000 -1.12453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.496396017 0.000000000 0.000000000 -965.496396017 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201854E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201854E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482973E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482973E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948821E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948821E-02 :DEN : DENSITY INTEGRAL = -6463.76482817 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60170 v5,v5c,v5x -0.72009 -0.11838 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69983 v5,v5c,v5x -1.54045 -0.84061 -0.69983 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 145 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400424 -3.6400424 -3.6332644 -3.6332644 -3.6277834 :EIG00006: -3.6262926 -2.1735517 -2.1734014 -2.1729989 -2.1729989 :EIG00011: -2.1729305 -2.1729305 -2.1723863 -2.1723581 -2.1718747 :EIG00016: -2.1718131 -1.8278415 -0.6218159 -0.6100648 -0.6100648 :EIG00021: -0.4977642 -0.3871257 0.0138565 0.0576335 0.0909020 :EIG00026: 0.0909020 0.1034189 0.1876361 0.1876361 0.2279772 :EIG00031: 0.2508035 0.2597779 0.3047137 0.3358619 0.3358619 :EIG00036: 0.5063443 0.5571669 0.5571669 0.6214824 0.6780077 :EIG00041: 0.7196493 0.7768343 0.7860390 0.8964787 0.8964787 :EIG00046: 0.9782672 1.0164662 1.1124370 1.1124370 1.1410099 :EIG00051: 1.1766160 1.1766160 1.2379822 1.2586749 1.3678375 :EIG00056: 1.3678375 1.3715297 1.3807192 1.4343846 1.6628084 :EIG00061: 1.6969769 1.7314024 1.7445754 1.7445754 1.8019256 :EIG00066: 1.8019256 1.8131090 1.8489400 1.9446309 1.9446309 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41774 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980556 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0481 0.0291 2.1339 4.3369 0.0000 1.2719 1.1731 1.2085 2.3946 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9553 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.830318 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769789 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559910.0102 0.0092 0.5278 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5394 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.952176 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724158 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085219 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.05954830 1 5 9.27297292 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29467661 0.02253650 0.00157994 0.00164849 0.01235976 0.02253650 1.21959397 0.00060434 0.00129088 0.00093039 0.00157994 0.00060434 1.19683453 -0.00156895 0.03198651 0.00164849 0.00129088 -0.00156895 1.18288345 0.03232207 0.01235976 0.00093039 0.03198651 0.03232207 1.16555974 :NCOR 6.05988001 2 5 9.27346998 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29479344 -0.02240882 0.00164654 -0.00156243 0.01236146 -0.02240882 1.21959761 -0.00131826 0.00061785 -0.00091897 0.00164654 -0.00131826 1.18216002 0.00154896 0.03236252 -0.00156243 0.00061785 0.00154896 1.19776036 -0.03202391 0.01236146 -0.00091897 0.03236252 -0.03202391 1.16556859 # Ratio to renormalize= 1.000000032628 rho-rho_expected=-0.000002186064 :SUM : SUM OF EIGENVALUES = -92.021521838 :XSUM : SUM OF EIGENVALUES = -92.025972774 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.541345123 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979158614 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588159283 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862528936 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.348661557 # Tr(Sigma*G)/2= 69.8290403018 # Tr(Sigma*G)/2-Phidc= -70.5196212551 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3938624631 # Tr(log(-Gimp))= -26.9828964866 # Eimpurity= -94.2173113532 69.8290403018 :XEORB -4.73286201057 :EORB -10.3661940338 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536124157 Ry :2S 001: 2S -59.469850800 Ry :2PP001: 2P* -51.171098057 Ry :2P 001: 2P -50.253756932 Ry :3S 001: 3S -6.129300640 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.431202121 0.000000000 0.000000000 740.431202121 :1S 002: 1S -860.276478420 Ry :2S 002: 2S -108.409516742 Ry :2PP002: 2P* -96.766012404 Ry :2P 002: 2P -94.078737090 Ry :3S 002: 3S -13.166641609 Ry :3PP002: 3P* -9.255631226 Ry :3P 002: 3P -8.886592124 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071022931 Ry :2S 003: 2S -25.192661680 Ry :2PP003: 2P* -19.947907099 Ry :2P 003: 2P -19.735336282 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909824 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520435 0.000000 14883.362072 14889.882507 :RTO002: 2 39.812815 0.000000 34991.543470 35031.356285 :RTO003: 3 46.725682 0.000000 5093.991498 5140.717180 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7751018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9796542 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689319 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804120 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687103 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010715 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001414 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DIS : CHARGE DISTANCE ( 0.0010715 for atom 1 spin 1) 0.0004898 :BIG check (qbig,qrms,qtot) 0.357D-03 0.483D-03 0.490D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.931411232736009E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.621D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.497D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776662 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803931 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687158 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72484274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.065 0.000 0.000 -225.065 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.065 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.065193896 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE929:929. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.80347 *10**21 V / m**2 V20 TOT/SRF= 0.69582 -0.04368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40173 0.00000 0.00000 -0.40173 0.00000 0.00000 0.00000 -0.40173 0.00000 0.00000 -0.40173 0.00000 0.00000 0.00000 0.80347 0.00000 0.00000 0.80347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93653 *10**21 V / m**2 V20 TOT/SRF= -1.67709 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96827 0.00000 0.00000 0.96827 0.00000 0.00000 0.00000 0.96827 0.00000 0.00000 0.96827 0.00000 0.00000 0.00000 -1.93653 0.00000 0.00000 -1.93653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12453 *10**21 V / m**2 V20 TOT/SRF= -0.97388 -0.03391 V22 TOT/SRF= 0.00000 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 -1.12453 0.00000 0.00000 -1.12453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.684293507 0.000000000 0.000000000 -965.684293507 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201737E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201737E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482872E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482872E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948821E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948821E-02 :DEN : DENSITY INTEGRAL = -6463.76331051 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72008 -0.11837 -0.60170 v5,v5c,v5x -0.72008 -0.11837 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.605 1 2 125 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400772 -3.6400772 -3.6332993 -3.6332993 -3.6278126 :EIG00006: -3.6263219 -2.1735485 -2.1733982 -2.1729958 -2.1729958 :EIG00011: -2.1729274 -2.1729274 -2.1723831 -2.1723549 -2.1718716 :EIG00016: -2.1718100 -1.8278337 -0.6218088 -0.6100569 -0.6100569 :EIG00021: -0.4977679 -0.3871275 0.0138486 0.0576154 0.0908830 :EIG00026: 0.0908830 0.1033905 0.1876169 0.1876169 0.2279531 :EIG00031: 0.2507890 0.2597456 0.3046805 0.3358492 0.3358492 :EIG00036: 0.5063396 0.5571597 0.5571597 0.6214823 0.6780125 :EIG00041: 0.7196392 0.7768256 0.7860411 0.8964783 0.8964783 :EIG00046: 0.9782673 1.0164739 1.1124384 1.1124384 1.1410109 :EIG00051: 1.1766153 1.1766153 1.2379809 1.2586770 1.3678348 :EIG00056: 1.3678348 1.3715284 1.3807186 1.4343782 1.6628074 :EIG00061: 1.6969720 1.7314069 1.7445744 1.7445744 1.8019250 :EIG00066: 1.8019250 1.8131100 1.8489409 1.9446320 1.9446320 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41771 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0482 0.0291 2.1339 4.3369 0.0000 1.2719 1.1732 1.2086 2.3946 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9555 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.831568 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5394 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.951458 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724145 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085166 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.05972641 1 5 9.27324842 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29468781 0.02253708 0.00158129 0.00165364 0.01235792 0.02253708 1.21962337 0.00060439 0.00129083 0.00093040 0.00158129 0.00060439 1.19687709 -0.00156948 0.03198944 0.00165364 0.00129083 -0.00156948 1.18292608 0.03231833 0.01235792 0.00093040 0.03198944 0.03231833 1.16561206 :NCOR 6.06005810 2 5 9.27374544 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29480464 -0.02240940 0.00165168 -0.00156378 0.01235962 -0.02240940 1.21962702 -0.00131821 0.00061790 -0.00091898 0.00165168 -0.00131821 1.18220266 0.00154950 0.03235879 -0.00156378 0.00061790 0.00154950 1.19780288 -0.03202685 0.01235962 -0.00091898 0.03235879 -0.03202685 1.16562090 # Ratio to renormalize= 1.000000033013 rho-rho_expected=-0.000002211850 :SUM : SUM OF EIGENVALUES = -92.022238553 :XSUM : SUM OF EIGENVALUES = -92.026689718 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.541940002 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979770993 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588858727 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863214910 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.348661557 # Tr(Sigma*G)/2= 69.8290403018 # Tr(Sigma*G)/2-Phidc= -70.5196212551 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3938624631 # Tr(log(-Gimp))= -26.9828964866 # Eimpurity= -94.2173113532 69.8290403018 :XEORB -4.73286201057 :EORB -10.3661940338 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536172609 Ry :2S 001: 2S -59.469897836 Ry :2PP001: 2P* -51.171145475 Ry :2P 001: 2P -50.253804312 Ry :3S 001: 3S -6.129334723 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.536201333 0.000000000 0.000000000 740.536201333 :1S 002: 1S -860.276474057 Ry :2S 002: 2S -108.409512761 Ry :2PP002: 2P* -96.766008361 Ry :2P 002: 2P -94.078733055 Ry :3S 002: 3S -13.166638353 Ry :3PP002: 3P* -9.255627986 Ry :3P 002: 3P -8.886588901 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071014661 Ry :2S 003: 2S -25.192653518 Ry :2PP003: 2P* -19.947898925 Ry :2P 003: 2P -19.735328108 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909825 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520498 0.000000 14883.362359 14889.882857 :RTO002: 2 39.812735 0.000000 34991.543444 35031.356179 :RTO003: 3 46.725634 0.000000 5093.991497 5140.717130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7748775 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9798450 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776662 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803931 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687158 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000913 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0007840 for atom 1 spin 1) 0.0003531 :BIG check (qbig,qrms,qtot) 0.261D-03 0.353D-03 0.353D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.679107791413672E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.579D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.417D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.511D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.297D-01 0.200D+00 0.146D+00 0.297D-01 :DIRM : MEMORY 1/8 RESCALE 5.113 RED 0.842 PRED 1.000 NEXT 0.683 :INFO : DMIXM and Projections 0.297D-01 0.683D+00 :DIRP : |BROYD|= 0.182D-03 |PRATT|= 0.516D-04 ANGLE= 1.0 DEGREES :DIRB : |BROYD|= 0.888D-03 |PRATT|= 0.256D-03 ANGLE= 1.3 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777447 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687299 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72491329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.148 0.000 0.000 -225.148 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.148 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.148092174 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE930:930. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30400E+00 :EFG001: EFG = 0.79850 *10**21 V / m**2 V20 TOT/SRF= 0.69152 -0.04373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39925 0.00000 0.00000 -0.39925 0.00000 0.00000 0.00000 -0.39925 0.00000 0.00000 -0.39925 0.00000 0.00000 0.00000 0.79850 0.00000 0.00000 0.79850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93614 *10**21 V / m**2 V20 TOT/SRF= -1.67675 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96807 0.00000 0.00000 0.96807 0.00000 0.00000 0.00000 0.96807 0.00000 0.00000 0.96807 0.00000 0.00000 0.00000 -1.93614 0.00000 0.00000 -1.93614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12453 *10**21 V / m**2 V20 TOT/SRF= -0.97387 -0.03390 V22 TOT/SRF= 0.00000 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 -1.12453 0.00000 0.00000 -1.12453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.218701721 0.000000000 0.000000000 -966.218701721 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201254E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201254E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482502E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482502E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948812E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948812E-02 :DEN : DENSITY INTEGRAL = -6463.75881005 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11835 -0.11835 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72005 -0.11835 -0.60171 v5,v5c,v5x -0.72005 -0.11835 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84062 -0.69984 v5,v5c,v5x -1.54045 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 163 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 147 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401803 -3.6401803 -3.6334028 -3.6334028 -3.6278940 :EIG00006: -3.6264033 -2.1735405 -2.1733902 -2.1729882 -2.1729882 :EIG00011: -2.1729198 -2.1729198 -2.1723751 -2.1723469 -2.1718640 :EIG00016: -2.1718025 -1.8278115 -0.6217885 -0.6100343 -0.6100343 :EIG00021: -0.4977786 -0.3871330 0.0138258 0.0575614 0.0908283 :EIG00026: 0.0908283 0.1033059 0.1875616 0.1875616 0.2278857 :EIG00031: 0.2507483 0.2596493 0.3045816 0.3358128 0.3358128 :EIG00036: 0.5063249 0.5571390 0.5571390 0.6214821 0.6780266 :EIG00041: 0.7196093 0.7768016 0.7860472 0.8964766 0.8964766 :EIG00046: 0.9782683 1.0164957 1.1124422 1.1124422 1.1410133 :EIG00051: 1.1766130 1.1766130 1.2379768 1.2586828 1.3678270 :EIG00056: 1.3678270 1.3715249 1.3807168 1.4343594 1.6628050 :EIG00061: 1.6969578 1.7314200 1.7445718 1.7445718 1.8019229 :EIG00066: 1.8019229 1.8131129 1.8489431 1.9446346 1.9446346 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981299 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2719 1.1734 1.2087 2.3949 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9561 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.836829 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949307 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1133 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085025 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06024232 1 5 9.27404763 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29470515 0.02253942 0.00158566 0.00166955 0.01235244 0.02253942 1.21971809 0.00060455 0.00129120 0.00093028 0.00158566 0.00060455 1.19699329 -0.00157128 0.03199773 0.00166955 0.00129120 -0.00157128 1.18304391 0.03230609 0.01235244 0.00093028 0.03199773 0.03230609 1.16578188 :NCOR 6.06057397 2 5 9.27454460 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29482200 -0.02241174 0.00166758 -0.00156816 0.01235414 -0.02241174 1.21972174 -0.00131857 0.00061807 -0.00091886 0.00166758 -0.00131857 1.18232052 0.00155130 0.03234659 -0.00156816 0.00061807 0.00155130 1.19791901 -0.03203516 0.01235414 -0.00091886 0.03234659 -0.03203516 1.16579070 # Ratio to renormalize= 1.000000032745 rho-rho_expected=-0.000002193883 :SUM : SUM OF EIGENVALUES = -92.024353221 :XSUM : SUM OF EIGENVALUES = -92.028805084 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543702549 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981582048 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590925585 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865242575 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.348661557 # Tr(Sigma*G)/2= 69.8290403018 # Tr(Sigma*G)/2-Phidc= -70.5196212551 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3938624631 # Tr(log(-Gimp))= -26.9828964866 # Eimpurity= -94.2173113532 69.8290403018 :XEORB -4.73286201057 :EORB -10.3661940338 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536312430 Ry :2S 001: 2S -59.470034301 Ry :2PP001: 2P* -51.171282959 Ry :2P 001: 2P -50.253941695 Ry :3S 001: 3S -6.129433917 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.836870375 0.000000000 0.000000000 740.836870375 :1S 002: 1S -860.276463301 Ry :2S 002: 2S -108.409502912 Ry :2PP002: 2P* -96.765998362 Ry :2P 002: 2P -94.078723076 Ry :3S 002: 3S -13.166630256 Ry :3PP002: 3P* -9.255619928 Ry :3P 002: 3P -8.886580884 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070991468 Ry :2S 003: 2S -25.192630551 Ry :2PP003: 2P* -19.947875931 Ry :2P 003: 2P -19.735305116 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520676 0.000000 14883.363184 14889.883861 :RTO002: 2 39.812519 0.000000 34991.543380 35031.355899 :RTO003: 3 46.725495 0.000000 5093.991494 5140.716989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742263 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803971 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686521 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241074 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777447 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687299 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000527 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000102 :DIS : CHARGE DISTANCE ( 0.0001090 for atom 1 spin 1) 0.0000667 :BIG check (qbig,qrms,qtot) 0.363D-04 0.542D-04 0.667D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.253549715083925E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.500D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.270D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.480D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.453D-01 0.200D+00 0.109D+00 0.453D-01 :DIRM : MEMORY 2/8 RESCALE 4.799 RED 0.656 PRED 0.683 NEXT 0.917 :INFO : DMIXM and Projections 0.453D-01 0.917D+00 :DIRP : |BROYD|= 0.165D-03 |PRATT|= 0.638D-04 ANGLE= 2.2 DEGREES :DIRB : |BROYD|= 0.665D-03 |PRATT|= 0.255D-03 ANGLE= 4.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777570 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803397 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687228 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72511714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.382 0.000 0.000 -225.382 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.382 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.381831346 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE931:931. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30400E+00 :EFG001: EFG = 0.79413 *10**21 V / m**2 V20 TOT/SRF= 0.68774 -0.04375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39707 0.00000 0.00000 -0.39707 0.00000 0.00000 0.00000 -0.39707 0.00000 0.00000 -0.39707 0.00000 0.00000 0.00000 0.79413 0.00000 0.00000 0.79413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93553 *10**21 V / m**2 V20 TOT/SRF= -1.67622 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96777 0.00000 0.00000 0.96777 0.00000 0.00000 0.00000 0.96777 0.00000 0.00000 0.96777 0.00000 0.00000 0.00000 -1.93553 0.00000 0.00000 -1.93553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12453 *10**21 V / m**2 V20 TOT/SRF= -0.97387 -0.03390 V22 TOT/SRF= 0.00000 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 -1.12453 0.00000 0.00000 -1.12453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.173056885 0.000000000 0.000000000 -966.173056885 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200755E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200755E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482243E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482243E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948783E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948783E-02 :DEN : DENSITY INTEGRAL = -6463.75856441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11835 -0.11835 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72006 -0.11835 -0.60171 v5,v5c,v5x -0.72006 -0.11835 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 146 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 145 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401857 -3.6401857 -3.6334082 -3.6334082 -3.6278810 :EIG00006: -3.6263903 -2.1735446 -2.1733943 -2.1729928 -2.1729928 :EIG00011: -2.1729244 -2.1729244 -2.1723793 -2.1723511 -2.1718687 :EIG00016: -2.1718072 -1.8278137 -0.6217901 -0.6100366 -0.6100366 :EIG00021: -0.4977791 -0.3871339 0.0138267 0.0575573 0.0908315 :EIG00026: 0.0908315 0.1033002 0.1875643 0.1875643 0.2278948 :EIG00031: 0.2507533 0.2596423 0.3045746 0.3358142 0.3358142 :EIG00036: 0.5063224 0.5571399 0.5571399 0.6214817 0.6780270 :EIG00041: 0.7196085 0.7768057 0.7860469 0.8964752 0.8964752 :EIG00046: 0.9782707 1.0164935 1.1124410 1.1124410 1.1410116 :EIG00051: 1.1766120 1.1766120 1.2379758 1.2586825 1.3678273 :EIG00056: 1.3678273 1.3715256 1.3807176 1.4343587 1.6628070 :EIG00061: 1.6969587 1.7314197 1.7445730 1.7445730 1.8019218 :EIG00066: 1.8019218 1.8131125 1.8489418 1.9446332 1.9446332 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2718 1.1734 1.2087 2.3948 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9560 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.842223 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949306 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1133 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085065 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06023053 1 5 9.27403316 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29465413 0.02254094 0.00158701 0.00167263 0.01235248 0.02254094 1.21974978 0.00060462 0.00129106 0.00093020 0.00158701 0.00060462 1.19696797 -0.00157216 0.03199704 0.00167263 0.00129106 -0.00157216 1.18302169 0.03230386 0.01235248 0.00093020 0.03199704 0.03230386 1.16583695 :NCOR 6.06056226 2 5 9.27453024 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29477103 -0.02241324 0.00167064 -0.00156951 0.01235419 -0.02241324 1.21975344 -0.00131842 0.00061814 -0.00091877 0.00167064 -0.00131842 1.18229828 0.00155218 0.03234435 -0.00156951 0.00061814 0.00155218 1.19789373 -0.03203447 0.01235419 -0.00091877 0.03234435 -0.03203447 1.16584578 # Ratio to renormalize= 1.000000032744 rho-rho_expected=-0.000002193876 :SUM : SUM OF EIGENVALUES = -92.024435655 :XSUM : SUM OF EIGENVALUES = -92.028887476 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543794965 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981665828 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591016613 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865334047 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.348661557 # Tr(Sigma*G)/2= 69.8290403018 # Tr(Sigma*G)/2-Phidc= -70.5196212551 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3938624631 # Tr(log(-Gimp))= -26.9828964866 # Eimpurity= -94.2173113532 69.8290403018 :XEORB -4.73286201057 :EORB -10.3661940338 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536307323 Ry :2S 001: 2S -59.470031891 Ry :2PP001: 2P* -51.171280201 Ry :2P 001: 2P -50.253938968 Ry :3S 001: 3S -6.129433291 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.818459689 0.000000000 0.000000000 740.818459689 :1S 002: 1S -860.276469766 Ry :2S 002: 2S -108.409508699 Ry :2PP002: 2P* -96.766004254 Ry :2P 002: 2P -94.078728953 Ry :3S 002: 3S -13.166634906 Ry :3PP002: 3P* -9.255624552 Ry :3P 002: 3P -8.886585482 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070994530 Ry :2S 003: 2S -25.192633316 Ry :2PP003: 2P* -19.947878729 Ry :2P 003: 2P -19.735307912 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520654 0.000000 14883.363142 14889.883796 :RTO002: 2 39.812574 0.000000 34991.543423 35031.355997 :RTO003: 3 46.725506 0.000000 5093.991498 5140.717004 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742350 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686605 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241095 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777570 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803397 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687228 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000940 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000407 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000072 :DIS : CHARGE DISTANCE ( 0.0000940 for atom 1 spin 1) 0.0000553 :BIG check (qbig,qrms,qtot) 0.313D-04 0.459D-04 0.553D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.237914511513563E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19177 DISTAN 0.429D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.233D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.467D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.524D-01 0.200D+00 0.300D+00 0.524D-01 :DIRM : MEMORY 3/8 RESCALE 4.667 RED 0.864 PRED 0.917 NEXT 0.334 :INFO : DMIXM and Projections 0.524D-01 0.334D+00 :DIRP : |BROYD|= 0.920D-03 |PRATT|= 0.617D-04 ANGLE= 2.1 DEGREES :DIRB : |BROYD|= 0.381D-02 |PRATT|= 0.255D-03 ANGLE= 4.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803446 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686842 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72511042 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.355 0.000 0.000 -225.355 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.355 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.354597196 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE932:932. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.77072 *10**21 V / m**2 V20 TOT/SRF= 0.66746 -0.04385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38536 0.00000 0.00000 -0.38536 0.00000 0.00000 0.00000 -0.38536 0.00000 0.00000 -0.38536 0.00000 0.00000 0.00000 0.77072 0.00000 0.00000 0.77072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93198 *10**21 V / m**2 V20 TOT/SRF= -1.67314 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96599 0.00000 0.00000 0.96599 0.00000 0.00000 0.00000 0.96599 0.00000 0.00000 0.96599 0.00000 0.00000 0.00000 -1.93198 0.00000 0.00000 -1.93198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12452 *10**21 V / m**2 V20 TOT/SRF= -0.97386 -0.03392 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.941336426 0.000000000 0.000000000 -965.941336426 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197887E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197887E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480763E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480763E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948615E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948615E-02 :DEN : DENSITY INTEGRAL = -6463.75714441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72007 -0.11837 -0.60171 v5,v5c,v5x -0.72007 -0.11837 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402183 -3.6402183 -3.6334409 -3.6334409 -3.6278135 :EIG00006: -3.6263228 -2.1735664 -2.1734161 -2.1730174 -2.1730174 :EIG00011: -2.1729489 -2.1729489 -2.1724014 -2.1723732 -2.1718937 :EIG00016: -2.1718321 -1.8278247 -0.6217982 -0.6100481 -0.6100481 :EIG00021: -0.4977818 -0.3871391 0.0138311 0.0575338 0.0908466 :EIG00026: 0.0908466 0.1032666 0.1875774 0.1875774 0.2279416 :EIG00031: 0.2507795 0.2596016 0.3045342 0.3358208 0.3358208 :EIG00036: 0.5063085 0.5571437 0.5571437 0.6214791 0.6780294 :EIG00041: 0.7196033 0.7768272 0.7860449 0.8964675 0.8964675 :EIG00046: 0.9782835 1.0164824 1.1124349 1.1124349 1.1410023 :EIG00051: 1.1766063 1.1766063 1.2379709 1.2586811 1.3678287 :EIG00056: 1.3678287 1.3715296 1.3807216 1.4343543 1.6628181 :EIG00061: 1.6969629 1.7314189 1.7445794 1.7445794 1.8019162 :EIG00066: 1.8019162 1.8131107 1.8489349 1.9446258 1.9446258 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981228 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0487 0.0291 2.1339 4.3369 0.0000 1.2716 1.1737 1.2089 2.3946 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.871448 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769557 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949222 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1133 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085283 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06018344 1 5 9.27398077 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29437821 0.02254921 0.00159447 0.00168977 0.01235252 0.02254921 1.21992359 0.00060501 0.00129027 0.00092973 0.00159447 0.00060501 1.19683631 -0.00157694 0.03199361 0.00168977 0.00129027 -0.00157694 1.18290664 0.03229141 0.01235252 0.00092973 0.03199361 0.03229141 1.16613869 :NCOR 6.06051556 2 5 9.27447845 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29449540 -0.02242143 0.00168772 -0.00157697 0.01235425 -0.02242143 1.21992725 -0.00131764 0.00061853 -0.00091829 0.00168772 -0.00131764 1.18218312 0.00155697 0.03233193 -0.00157697 0.00061853 0.00155697 1.19776231 -0.03203105 0.01235425 -0.00091829 0.03233193 -0.03203105 1.16614749 # Ratio to renormalize= 1.000000032805 rho-rho_expected=-0.000002197941 :SUM : SUM OF EIGENVALUES = -92.024945601 :XSUM : SUM OF EIGENVALUES = -92.029397219 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544347973 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982173423 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591571769 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865889880 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.348661557 # Tr(Sigma*G)/2= 69.8290403018 # Tr(Sigma*G)/2-Phidc= -70.5196212551 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3938624631 # Tr(log(-Gimp))= -26.9828964866 # Eimpurity= -94.2173113532 69.8290403018 :XEORB -4.73286201057 :EORB -10.3661940338 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536282200 Ry :2S 001: 2S -59.470022142 Ry :2PP001: 2P* -51.171268478 Ry :2P 001: 2P -50.253927420 Ry :3S 001: 3S -6.129433096 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.730116593 0.000000000 0.000000000 740.730116593 :1S 002: 1S -860.276503434 Ry :2S 002: 2S -108.409538872 Ry :2PP002: 2P* -96.766034955 Ry :2P 002: 2P -94.078759584 Ry :3S 002: 3S -13.166659596 Ry :3PP002: 3P* -9.255649116 Ry :3P 002: 3P -8.886609917 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071010065 Ry :2S 003: 2S -25.192647336 Ry :2PP003: 2P* -19.947892919 Ry :2P 003: 2P -19.735322092 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520538 0.000000 14883.362914 14889.883452 :RTO002: 2 39.812869 0.000000 34991.543638 35031.356508 :RTO003: 3 46.725561 0.000000 5093.991517 5140.717079 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742609 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803264 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241194 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803446 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686842 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000317 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000318 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0000318 for atom 2 spin 1) 0.0000270 :BIG check (qbig,qrms,qtot) 0.106D-04 0.202D-04 0.270D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.230595225953434E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19166 DISTAN 0.102D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.718D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.471D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.105D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 4/8 RESCALE 4.715 RED 0.305 PRED 0.334 NEXT 0.975 :INFO : DMIXM and Projections 0.103D+00 0.975D+00 :DIRP : |BROYD|= 0.412D-04 |PRATT|= 0.290D-04 ANGLE= 23.4 DEGREES :DIRB : |BROYD|= 0.206D-03 |PRATT|= 0.152D-03 ANGLE= 18.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778307 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686853 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241136 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72508074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.211 0.000 0.000 -225.211 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.211 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.211219833 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE933:933. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.77323 *10**21 V / m**2 V20 TOT/SRF= 0.66963 -0.04384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38661 0.00000 0.00000 -0.38661 0.00000 0.00000 0.00000 -0.38661 0.00000 0.00000 -0.38661 0.00000 0.00000 0.00000 0.77323 0.00000 0.00000 0.77323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93177 *10**21 V / m**2 V20 TOT/SRF= -1.67297 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96589 0.00000 0.00000 0.96589 0.00000 0.00000 0.00000 0.96589 0.00000 0.00000 0.96589 0.00000 0.00000 0.00000 -1.93177 0.00000 0.00000 -1.93177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12454 *10**21 V / m**2 V20 TOT/SRF= -0.97388 -0.03392 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.955124937 0.000000000 0.000000000 -965.955124937 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197784E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197784E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480730E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480730E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948606E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948606E-02 :DEN : DENSITY INTEGRAL = -6463.75735990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72007 -0.11837 -0.60171 v5,v5c,v5x -0.72007 -0.11837 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402155 -3.6402155 -3.6334381 -3.6334381 -3.6278190 :EIG00006: -3.6263283 -2.1735645 -2.1734142 -2.1730152 -2.1730152 :EIG00011: -2.1729468 -2.1729468 -2.1723995 -2.1723713 -2.1718916 :EIG00016: -2.1718300 -1.8278237 -0.6217976 -0.6100471 -0.6100471 :EIG00021: -0.4977815 -0.3871388 0.0138309 0.0575360 0.0908452 :EIG00026: 0.0908452 0.1032697 0.1875761 0.1875761 0.2279383 :EIG00031: 0.2507777 0.2596052 0.3045378 0.3358202 0.3358202 :EIG00036: 0.5063096 0.5571431 0.5571431 0.6214792 0.6780293 :EIG00041: 0.7196038 0.7768258 0.7860451 0.8964682 0.8964682 :EIG00046: 0.9782825 1.0164832 1.1124354 1.1124354 1.1410030 :EIG00051: 1.1766068 1.1766068 1.2379716 1.2586813 1.3678286 :EIG00056: 1.3678286 1.3715297 1.3807212 1.4343547 1.6628171 :EIG00061: 1.6969627 1.7314191 1.7445790 1.7445790 1.8019168 :EIG00066: 1.8019168 1.8131108 1.8489352 1.9446264 1.9446264 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981232 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2716 1.1737 1.2089 2.3946 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.868998 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949211 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1133 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085269 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06018702 1 5 9.27398480 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29439803 0.02254854 0.00159391 0.00168845 0.01235252 0.02254854 1.21990898 0.00060498 0.00129034 0.00092977 0.00159391 0.00060498 1.19684940 -0.00157649 0.03199394 0.00168845 0.00129034 -0.00157649 1.18291795 0.03229248 0.01235252 0.00092977 0.03199394 0.03229248 1.16611265 :NCOR 6.06051911 2 5 9.27448244 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29451520 -0.02242077 0.00168640 -0.00157641 0.01235424 -0.02242077 1.21991264 -0.00131771 0.00061851 -0.00091834 0.00168640 -0.00131771 1.18219444 0.00155651 0.03233299 -0.00157641 0.00061851 0.00155651 1.19777538 -0.03203138 0.01235424 -0.00091834 0.03233299 -0.03203138 1.16612145 # Ratio to renormalize= 1.000000032778 rho-rho_expected=-0.000002196106 :SUM : SUM OF EIGENVALUES = -92.024898719 :XSUM : SUM OF EIGENVALUES = -92.029350357 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544299074 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982127497 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591521934 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865839176 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.348661557 # Tr(Sigma*G)/2= 69.8290403018 # Tr(Sigma*G)/2-Phidc= -70.5196212551 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3938624631 # Tr(log(-Gimp))= -26.9828964866 # Eimpurity= -94.2173113532 69.8290403018 :XEORB -4.73286201057 :EORB -10.3661940338 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536279865 Ry :2S 001: 2S -59.470020484 Ry :2PP001: 2P* -51.171266709 Ry :2P 001: 2P -50.253925662 Ry :3S 001: 3S -6.129433057 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.740392186 0.000000000 0.000000000 740.740392186 :1S 002: 1S -860.276499095 Ry :2S 002: 2S -108.409535060 Ry :2PP002: 2P* -96.766031041 Ry :2P 002: 2P -94.078755683 Ry :3S 002: 3S -13.166657386 Ry :3PP002: 3P* -9.255646929 Ry :3P 002: 3P -8.886607763 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071008359 Ry :2S 003: 2S -25.192645906 Ry :2PP003: 2P* -19.947891458 Ry :2P 003: 2P -19.735320633 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520544 0.000000 14883.362884 14889.883428 :RTO002: 2 39.812859 0.000000 34991.543587 35031.356446 :RTO003: 3 46.725555 0.000000 5093.991514 5140.717069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742580 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686976 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241186 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778307 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686853 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241136 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000276 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000227 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000059 :DIS : CHARGE DISTANCE ( 0.0000276 for atom 1 spin 1) 0.0000213 :BIG check (qbig,qrms,qtot) 0.919D-05 0.161D-04 0.213D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.477987203806346E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19166 DISTAN 0.833D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.579D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.474D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.127D+00 0.200D+00 0.109D+01 0.127D+00 :DIRM : MEMORY 5/8 RESCALE 4.744 RED 0.806 PRED 0.975 NEXT 0.092 :INFO : DMIXM and Projections 0.127D+00 0.916D-01 :DIRP : |BROYD|= 0.175D-03 |PRATT|= 0.295D-04 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.857D-03 |PRATT|= 0.152D-03 ANGLE= 19.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.127 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803349 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686899 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241162 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72508277 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.215 0.000 0.000 -225.215 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.215 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.214732751 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE934:934. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.78352 *10**21 V / m**2 V20 TOT/SRF= 0.67855 -0.04381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39176 0.00000 0.00000 -0.39176 0.00000 0.00000 0.00000 -0.39176 0.00000 0.00000 -0.39176 0.00000 0.00000 0.00000 0.78352 0.00000 0.00000 0.78352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93089 *10**21 V / m**2 V20 TOT/SRF= -1.67220 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96545 0.00000 0.00000 0.96545 0.00000 0.00000 0.00000 0.96545 0.00000 0.00000 0.96545 0.00000 0.00000 0.00000 -1.93089 0.00000 0.00000 -1.93089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12464 *10**21 V / m**2 V20 TOT/SRF= -0.97397 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56232 0.00000 0.00000 0.56232 0.00000 0.00000 0.00000 0.56232 0.00000 0.00000 0.56232 0.00000 0.00000 0.00000 -1.12464 0.00000 0.00000 -1.12464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.013444518 0.000000000 0.000000000 -966.013444518 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197341E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197341E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480598E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480598E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948564E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948564E-02 :DEN : DENSITY INTEGRAL = -6463.75827512 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72007 -0.11836 -0.60171 v5,v5c,v5x -0.72007 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 121 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402024 -3.6402024 -3.6334250 -3.6334250 -3.6278399 :EIG00006: -3.6263491 -2.1735571 -2.1734068 -2.1730072 -2.1730072 :EIG00011: -2.1729388 -2.1729388 -2.1723920 -2.1723638 -2.1718833 :EIG00016: -2.1718217 -1.8278203 -0.6217954 -0.6100436 -0.6100436 :EIG00021: -0.4977805 -0.3871376 0.0138306 0.0575457 0.0908404 :EIG00026: 0.0908404 0.1032836 0.1875718 0.1875718 0.2279265 :EIG00031: 0.2507709 0.2596213 0.3045545 0.3358184 0.3358184 :EIG00036: 0.5063141 0.5571411 0.5571411 0.6214799 0.6780288 :EIG00041: 0.7196067 0.7768207 0.7860454 0.8964714 0.8964714 :EIG00046: 0.9782785 1.0164863 1.1124374 1.1124374 1.1410059 :EIG00051: 1.1766088 1.1766088 1.2379749 1.2586822 1.3678282 :EIG00056: 1.3678282 1.3715300 1.3807195 1.4343564 1.6628132 :EIG00061: 1.6969618 1.7314197 1.7445771 1.7445771 1.8019194 :EIG00066: 1.8019194 1.8131113 1.8489368 1.9446285 1.9446285 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981238 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2717 1.1736 1.2088 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.858985 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769551 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949192 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1133 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085213 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06019232 1 5 9.27398695 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29447774 0.02254578 0.00159157 0.00168285 0.01235260 0.02254578 1.21984798 0.00060490 0.00129063 0.00092998 0.00159157 0.00060490 1.19690053 -0.00157461 0.03199515 0.00168285 0.00129063 -0.00157461 1.18296185 0.03229701 0.01235260 0.00092998 0.03199515 0.03229701 1.16600421 :NCOR 6.06052428 2 5 9.27448439 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29459482 -0.02241804 0.00168082 -0.00157407 0.01235432 -0.02241804 1.21985164 -0.00131799 0.00061842 -0.00091855 0.00168082 -0.00131799 1.18223838 0.00155463 0.03233752 -0.00157407 0.00061842 0.00155463 1.19782642 -0.03203259 0.01235432 -0.00091855 0.03233752 -0.03203259 1.16601302 # Ratio to renormalize= 1.000000032582 rho-rho_expected=-0.000002183019 :SUM : SUM OF EIGENVALUES = -92.024677612 :XSUM : SUM OF EIGENVALUES = -92.029129324 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544075721 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981915722 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591289323 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865604019 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.348661557 # Tr(Sigma*G)/2= 69.8290403018 # Tr(Sigma*G)/2-Phidc= -70.5196212551 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3938624631 # Tr(log(-Gimp))= -26.9828964866 # Eimpurity= -94.2173113532 69.8290403018 :XEORB -4.73286201057 :EORB -10.3661940338 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536268131 Ry :2S 001: 2S -59.470011272 Ry :2PP001: 2P* -51.171257060 Ry :2P 001: 2P -50.253916053 Ry :3S 001: 3S -6.129431074 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.784070652 0.000000000 0.000000000 740.784070652 :1S 002: 1S -860.276483097 Ry :2S 002: 2S -108.409520937 Ry :2PP002: 2P* -96.766016554 Ry :2P 002: 2P -94.078741245 Ry :3S 002: 3S -13.166648957 Ry :3PP002: 3P* -9.255638588 Ry :3P 002: 3P -8.886599546 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071002056 Ry :2S 003: 2S -25.192640624 Ry :2PP003: 2P* -19.947886062 Ry :2P 003: 2P -19.735315244 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520568 0.000000 14883.362748 14889.883315 :RTO002: 2 39.812823 0.000000 34991.543403 35031.356225 :RTO003: 3 46.725532 0.000000 5093.991501 5140.717033 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686931 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241157 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778342 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803349 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686899 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241162 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000110 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000016 :DIS : CHARGE DISTANCE ( 0.0000110 for atom 2 spin 1) 0.0000083 :BIG check (qbig,qrms,qtot) 0.365D-05 0.633D-05 0.826D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.821060557889099E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19167 DISTAN 0.117D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.403D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.447D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.254D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 6/8 RESCALE 4.470 RED 0.073 PRED 0.092 NEXT 0.954 :INFO : DMIXM and Projections 0.105D+00 0.954D+00 :DIRP : |BROYD|= 0.361D-05 |PRATT|= 0.321D-05 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.996D-05 |PRATT|= 0.916D-05 ANGLE= 9.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778333 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803350 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686903 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72508742 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.229 0.000 0.000 -225.229 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.229 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.229373866 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE935:935. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.78355 *10**21 V / m**2 V20 TOT/SRF= 0.67857 -0.04381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39177 0.00000 0.00000 -0.39177 0.00000 0.00000 0.00000 -0.39177 0.00000 0.00000 -0.39177 0.00000 0.00000 0.00000 0.78355 0.00000 0.00000 0.78355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93087 *10**21 V / m**2 V20 TOT/SRF= -1.67219 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96544 0.00000 0.00000 0.96544 0.00000 0.00000 0.00000 0.96544 0.00000 0.00000 0.96544 0.00000 0.00000 0.00000 -1.93087 0.00000 0.00000 -1.93087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12464 *10**21 V / m**2 V20 TOT/SRF= -0.97397 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56232 0.00000 0.00000 0.56232 0.00000 0.00000 0.00000 0.56232 0.00000 0.00000 0.56232 0.00000 0.00000 0.00000 -1.12464 0.00000 0.00000 -1.12464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.020084192 0.000000000 0.000000000 -966.020084192 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197332E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197332E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480604E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480604E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948563E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948563E-02 :DEN : DENSITY INTEGRAL = -6463.75825585 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72007 -0.11836 -0.60171 v5,v5c,v5x -0.72007 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402022 -3.6402022 -3.6334248 -3.6334248 -3.6278398 :EIG00006: -3.6263490 -2.1735573 -2.1734070 -2.1730074 -2.1730074 :EIG00011: -2.1729390 -2.1729390 -2.1723922 -2.1723640 -2.1718835 :EIG00016: -2.1718219 -1.8278204 -0.6217954 -0.6100436 -0.6100436 :EIG00021: -0.4977805 -0.3871376 0.0138307 0.0575458 0.0908404 :EIG00026: 0.0908404 0.1032837 0.1875719 0.1875719 0.2279266 :EIG00031: 0.2507710 0.2596214 0.3045547 0.3358185 0.3358185 :EIG00036: 0.5063142 0.5571411 0.5571411 0.6214799 0.6780288 :EIG00041: 0.7196067 0.7768208 0.7860454 0.8964714 0.8964714 :EIG00046: 0.9782785 1.0164863 1.1124374 1.1124374 1.1410059 :EIG00051: 1.1766088 1.1766088 1.2379749 1.2586822 1.3678282 :EIG00056: 1.3678282 1.3715301 1.3807195 1.4343564 1.6628132 :EIG00061: 1.6969617 1.7314197 1.7445770 1.7445770 1.8019195 :EIG00066: 1.8019195 1.8131114 1.8489369 1.9446285 1.9446285 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41781 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980525 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0479 0.0291 2.1340 4.3369 0.0000 1.2718 1.1730 1.2086 2.3945 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9552 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.830792 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769911 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.560010.0102 0.0092 0.5278 1.0322 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5396 0.1152 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.948629 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724159 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084818 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.05961717 1 5 9.26814149 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29473725 0.02240454 0.00156974 0.00167082 0.01231854 0.02240454 1.21965186 0.00061942 0.00131152 0.00092110 0.00156974 0.00061942 1.19754243 -0.00150824 0.03168267 0.00167082 0.00131152 -0.00150824 1.18225382 0.03219549 0.01231854 0.00092110 0.03168267 0.03219549 1.16543180 :NCOR 6.05947091 2 5 9.26791955 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29468312 -0.02247722 0.00167712 -0.00157551 0.01231407 -0.02247722 1.21965229 -0.00129713 0.00061306 -0.00092720 0.00167712 -0.00129713 1.18289499 0.00151319 0.03218894 -0.00157551 0.00061306 0.00151319 1.19682118 -0.03166613 0.01231407 -0.00092720 0.03218894 -0.03166613 1.16541931 # Ratio to renormalize= 1.000000032335 rho-rho_expected=-0.000002166418 :SUM : SUM OF EIGENVALUES = -92.023578132 :XSUM : SUM OF EIGENVALUES = -92.028009106 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.541913182 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979114091 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590808196 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.866455457 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.344019742 # Tr(Sigma*G)/2= 69.820826607 # Tr(Sigma*G)/2-Phidc= -70.523193135 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3891795782 # Tr(log(-Gimp))= -27.0142697876 # Eimpurity= -94.2179707579 69.820826607 :XEORB -4.73251782485 :EORB -10.3667190905 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536268340 Ry :2S 001: 2S -59.470011174 Ry :2PP001: 2P* -51.171257001 Ry :2P 001: 2P -50.253915991 Ry :3S 001: 3S -6.129430886 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.787995164 0.000000000 0.000000000 740.787995164 :1S 002: 1S -860.276483990 Ry :2S 002: 2S -108.409521669 Ry :2PP002: 2P* -96.766017320 Ry :2P 002: 2P -94.078742006 Ry :3S 002: 3S -13.166649160 Ry :3PP002: 3P* -9.255638788 Ry :3P 002: 3P -8.886599736 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071002264 Ry :2S 003: 2S -25.192640767 Ry :2PP003: 2P* -19.947886211 Ry :2P 003: 2P -19.735315393 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521129 0.000000 14883.362751 14889.883880 :RTO002: 2 39.813589 0.000000 34991.543418 35031.357007 :RTO003: 3 46.725721 0.000000 5093.991502 5140.717222 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7749188 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9796234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7690539 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241587 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778333 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803350 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686903 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006006 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000241 :DIS : CHARGE DISTANCE ( 0.0006006 for atom 1 spin 1) 0.0003374 :BIG check (qbig,qrms,qtot) 0.200D-03 0.288D-03 0.337D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.041090079329693E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19167 DISTAN 0.456D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.267D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803172 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686994 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72451307 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.232 0.000 0.000 -225.232 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.232 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.232089028 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE936:936. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30401E+00 :EFG001: EFG = 0.78284 *10**21 V / m**2 V20 TOT/SRF= 0.67796 -0.04382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39142 0.00000 0.00000 -0.39142 0.00000 0.00000 0.00000 -0.39142 0.00000 0.00000 -0.39142 0.00000 0.00000 0.00000 0.78284 0.00000 0.00000 0.78284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93086 *10**21 V / m**2 V20 TOT/SRF= -1.67217 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96543 0.00000 0.00000 0.96543 0.00000 0.00000 0.00000 0.96543 0.00000 0.00000 0.96543 0.00000 0.00000 0.00000 -1.93086 0.00000 0.00000 -1.93086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12463 *10**21 V / m**2 V20 TOT/SRF= -0.97396 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56231 0.00000 0.00000 0.56231 0.00000 0.00000 0.00000 0.56231 0.00000 0.00000 0.56231 0.00000 0.00000 0.00000 -1.12463 0.00000 0.00000 -1.12463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.219194508 0.000000000 0.000000000 -966.219194508 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197318E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197318E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480547E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480547E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948575E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948575E-02 :DEN : DENSITY INTEGRAL = -6463.75734560 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11835 -0.11835 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72006 -0.11835 -0.60171 v5,v5c,v5x -0.72006 -0.11835 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 145 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402288 -3.6402288 -3.6334514 -3.6334514 -3.6278634 :EIG00006: -3.6263726 -2.1735522 -2.1734019 -2.1730023 -2.1730023 :EIG00011: -2.1729339 -2.1729339 -2.1723871 -2.1723589 -2.1718784 :EIG00016: -2.1718168 -1.8278124 -0.6217882 -0.6100354 -0.6100354 :EIG00021: -0.4977837 -0.3871386 0.0138243 0.0575313 0.0908248 :EIG00026: 0.0908248 0.1032611 0.1875563 0.1875563 0.2279068 :EIG00031: 0.2507597 0.2595964 0.3045290 0.3358080 0.3358080 :EIG00036: 0.5063113 0.5571362 0.5571362 0.6214801 0.6780338 :EIG00041: 0.7195983 0.7768130 0.7860481 0.8964714 0.8964714 :EIG00046: 0.9782787 1.0164944 1.1124393 1.1124393 1.1410076 :EIG00051: 1.1766087 1.1766087 1.2379741 1.2586846 1.3678259 :EIG00056: 1.3678259 1.3715292 1.3807187 1.4343512 1.6628118 :EIG00061: 1.6969568 1.7314246 1.7445761 1.7445761 1.8019193 :EIG00066: 1.8019193 1.8131128 1.8489384 1.9446301 1.9446301 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980681 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0481 0.0291 2.1340 4.3369 0.0000 1.2718 1.1731 1.2086 2.3946 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9553 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.831366 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769850 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559910.0102 0.0092 0.5278 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5395 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.947981 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724147 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084750 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.05975961 1 5 9.26836152 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29475043 0.02240492 0.00157078 0.00167482 0.01231695 0.02240492 1.21967130 0.00061946 0.00131164 0.00092107 0.00157078 0.00061946 1.19757808 -0.00150867 0.03168529 0.00167482 0.00131164 -0.00150867 1.18228964 0.03219241 0.01231695 0.00092107 0.03168529 0.03219241 1.16547017 :NCOR 6.05961336 2 5 9.26813959 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29469631 -0.02247759 0.00168112 -0.00157654 0.01231248 -0.02247759 1.21967173 -0.00129725 0.00061311 -0.00092717 0.00168112 -0.00129725 1.18293083 0.00151362 0.03218585 -0.00157654 0.00061311 0.00151362 1.19685682 -0.03166875 0.01231248 -0.00092717 0.03218585 -0.03166875 1.16545768 # Ratio to renormalize= 1.000000032016 rho-rho_expected=-0.000002145103 :SUM : SUM OF EIGENVALUES = -92.024077901 :XSUM : SUM OF EIGENVALUES = -92.028509103 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542310085 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979531423 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591287765 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.866928769 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.344019742 # Tr(Sigma*G)/2= 69.820826607 # Tr(Sigma*G)/2-Phidc= -70.523193135 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3891795782 # Tr(log(-Gimp))= -27.0142697876 # Eimpurity= -94.2179707579 69.820826607 :XEORB -4.73251782485 :EORB -10.3667190905 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536301812 Ry :2S 001: 2S -59.470044019 Ry :2PP001: 2P* -51.171290024 Ry :2P 001: 2P -50.253948996 Ry :3S 001: 3S -6.129457137 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.897293413 0.000000000 0.000000000 740.897293413 :1S 002: 1S -860.276477054 Ry :2S 002: 2S -108.409515375 Ry :2PP002: 2P* -96.766010930 Ry :2P 002: 2P -94.078735629 Ry :3S 002: 3S -13.166643836 Ry :3PP002: 3P* -9.255633488 Ry :3P 002: 3P -8.886594460 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070993752 Ry :2S 003: 2S -25.192632380 Ry :2PP003: 2P* -19.947877810 Ry :2P 003: 2P -19.735306992 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521203 0.000000 14883.362905 14889.884108 :RTO002: 2 39.813493 0.000000 34991.543379 35031.356872 :RTO003: 3 46.725678 0.000000 5093.991500 5140.717178 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7747418 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9797792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241474 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803172 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686994 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001851 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000166 :DIS : CHARGE DISTANCE ( 0.0003959 for atom 1 spin 1) 0.0002357 :BIG check (qbig,qrms,qtot) 0.132D-03 0.196D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.297795447884959E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19168 DISTAN 0.382D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.198D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.436D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.335D-01 0.200D+00 0.185D+00 0.335D-01 :DIRM : MEMORY 1/8 RESCALE 4.356 RED 0.747 PRED 1.000 NEXT 0.541 :INFO : DMIXM and Projections 0.335D-01 0.541D+00 :DIRP : |BROYD|= 0.829D-04 |PRATT|= 0.327D-04 ANGLE= 1.0 DEGREES :DIRB : |BROYD|= 0.341D-03 |PRATT|= 0.138D-03 ANGLE= 2.7 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778867 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802729 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687240 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72457059 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.322 0.000 0.000 -225.322 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.322 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.321901095 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE937:937. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30398E+00 :EFG001: EFG = 0.78046 *10**21 V / m**2 V20 TOT/SRF= 0.67590 -0.04385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39023 0.00000 0.00000 -0.39023 0.00000 0.00000 0.00000 -0.39023 0.00000 0.00000 -0.39023 0.00000 0.00000 0.00000 0.78046 0.00000 0.00000 0.78046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93072 *10**21 V / m**2 V20 TOT/SRF= -1.67205 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96536 0.00000 0.00000 0.96536 0.00000 0.00000 0.00000 0.96536 0.00000 0.00000 0.96536 0.00000 0.00000 0.00000 -1.93072 0.00000 0.00000 -1.93072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36255E+00 :EFG003: EFG = -1.12458 *10**21 V / m**2 V20 TOT/SRF= -0.97391 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56229 0.00000 0.00000 0.56229 0.00000 0.00000 0.00000 0.56229 0.00000 0.00000 0.56229 0.00000 0.00000 0.00000 -1.12458 0.00000 0.00000 -1.12458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.716294382 0.000000000 0.000000000 -966.716294382 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197265E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197265E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480384E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480384E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948611E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948611E-02 :DEN : DENSITY INTEGRAL = -6463.75541549 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11833 -0.11833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72004 -0.11833 -0.60171 v5,v5c,v5x -0.72004 -0.11833 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6412 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 135 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402917 -3.6402917 -3.6335144 -3.6335144 -3.6279166 :EIG00006: -3.6264259 -2.1735385 -2.1733882 -2.1729888 -2.1729888 :EIG00011: -2.1729204 -2.1729204 -2.1723734 -2.1723452 -2.1718648 :EIG00016: -2.1718032 -1.8277923 -0.6217702 -0.6100149 -0.6100149 :EIG00021: -0.4977915 -0.3871409 0.0138097 0.0574964 0.0907883 :EIG00026: 0.0907883 0.1032064 0.1875199 0.1875199 0.2278613 :EIG00031: 0.2507345 0.2595364 0.3044677 0.3357833 0.3357833 :EIG00036: 0.5063050 0.5571257 0.5571257 0.6214809 0.6780464 :EIG00041: 0.7195782 0.7767946 0.7860551 0.8964715 0.8964715 :EIG00046: 0.9782795 1.0165146 1.1124442 1.1124442 1.1410122 :EIG00051: 1.1766084 1.1766084 1.2379724 1.2586910 1.3678206 :EIG00056: 1.3678206 1.3715276 1.3807169 1.4343388 1.6628087 :EIG00061: 1.6969447 1.7314369 1.7445739 1.7445739 1.8019189 :EIG00066: 1.8019189 1.8131168 1.8489425 1.9446343 1.9446343 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41775 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3369 0.0000 1.2719 1.1732 1.2087 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9557 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.833479 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5277 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5394 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.946398 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724121 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1133 0.0565 0.1853 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.084573 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06009428 1 5 9.26887902 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29477479 0.02240600 0.00157346 0.00168485 0.01231312 0.02240600 1.21972046 0.00061958 0.00131189 0.00092099 0.00157346 0.00061958 1.19765866 -0.00150988 0.03169154 0.00168485 0.00131189 -0.00150988 1.18237118 0.03218469 0.01231312 0.00092099 0.03169154 0.03218469 1.16556918 :NCOR 6.05994805 2 5 9.26865713 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29472068 -0.02247867 0.00169115 -0.00157922 0.01230864 -0.02247867 1.21972089 -0.00129751 0.00061322 -0.00092709 0.00169115 -0.00129751 1.18301241 0.00151483 0.03217813 -0.00157922 0.00061322 0.00151483 1.19693737 -0.03167499 0.01230864 -0.00092709 0.03217813 -0.03167499 1.16555670 # Ratio to renormalize= 1.000000032476 rho-rho_expected=-0.000002175900 :SUM : SUM OF EIGENVALUES = -92.025207739 :XSUM : SUM OF EIGENVALUES = -92.029639470 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543193927 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980467367 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.592366030 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.867996266 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.344019742 # Tr(Sigma*G)/2= 69.820826607 # Tr(Sigma*G)/2-Phidc= -70.523193135 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3891795782 # Tr(log(-Gimp))= -27.0142697876 # Eimpurity= -94.2179707579 69.820826607 :XEORB -4.73251782485 :EORB -10.3667190905 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536375384 Ry :2S 001: 2S -59.470116994 Ry :2PP001: 2P* -51.171363249 Ry :2P 001: 2P -50.254022196 Ry :3S 001: 3S -6.129518158 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.169738442 0.000000000 0.000000000 741.169738442 :1S 002: 1S -860.276458920 Ry :2S 002: 2S -108.409498904 Ry :2PP002: 2P* -96.765994215 Ry :2P 002: 2P -94.078718947 Ry :3S 002: 3S -13.166629653 Ry :3PP002: 3P* -9.255619369 Ry :3P 002: 3P -8.886580398 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070972727 Ry :2S 003: 2S -25.192611613 Ry :2PP003: 2P* -19.947857013 Ry :2P 003: 2P -19.735286197 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909832 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521394 0.000000 14883.363193 14889.884586 :RTO002: 2 39.813245 0.000000 34991.543284 35031.356529 :RTO003: 3 46.725576 0.000000 5093.991496 5140.717072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7743271 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801478 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778867 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802729 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687240 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241196 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000767 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0001852 for atom 1 spin 1) 0.0001053 :BIG check (qbig,qrms,qtot) 0.617D-04 0.897D-04 0.105D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.228282153769560E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19171 DISTAN 0.211D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.101D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.425D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.656D-01 0.200D+00 0.112D+00 0.656D-01 :DIRM : MEMORY 2/8 RESCALE 4.249 RED 0.510 PRED 0.541 NEXT 0.890 :INFO : DMIXM and Projections 0.656D-01 0.890D+00 :DIRP : |BROYD|= 0.563D-04 |PRATT|= 0.345D-04 ANGLE= 2.2 DEGREES :DIRB : |BROYD|= 0.234D-03 |PRATT|= 0.138D-03 ANGLE= 4.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778852 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687364 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72470629 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.547 0.000 0.000 -225.547 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.547 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.546555940 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE938:938. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30397E+00 :EFG001: EFG = 0.77801 *10**21 V / m**2 V20 TOT/SRF= 0.67378 -0.04387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38901 0.00000 0.00000 -0.38901 0.00000 0.00000 0.00000 -0.38901 0.00000 0.00000 -0.38901 0.00000 0.00000 0.00000 0.77801 0.00000 0.00000 0.77801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93039 *10**21 V / m**2 V20 TOT/SRF= -1.67177 0.00578 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96520 0.00000 0.00000 0.96520 0.00000 0.00000 0.00000 0.96520 0.00000 0.00000 0.96520 0.00000 0.00000 0.00000 -1.93039 0.00000 0.00000 -1.93039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36256E+00 :EFG003: EFG = -1.12451 *10**21 V / m**2 V20 TOT/SRF= -0.97385 -0.03389 V22 TOT/SRF= 0.00000 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 -1.12451 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.830574881 0.000000000 0.000000000 -966.830574881 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197183E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197183E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480270E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480270E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948636E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948636E-02 :DEN : DENSITY INTEGRAL = -6463.75595223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11832 -0.11832 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72003 -0.11832 -0.60171 v5,v5c,v5x -0.72003 -0.11832 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6412 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 135 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 120 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 146 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402973 -3.6402973 -3.6335200 -3.6335200 -3.6279131 :EIG00006: -3.6264225 -2.1735321 -2.1733818 -2.1729826 -2.1729826 :EIG00011: -2.1729142 -2.1729142 -2.1723670 -2.1723388 -2.1718587 :EIG00016: -2.1717971 -1.8277875 -0.6217658 -0.6100099 -0.6100099 :EIG00021: -0.4977928 -0.3871400 0.0138091 0.0574907 0.0907864 :EIG00026: 0.0907864 0.1031980 0.1875183 0.1875183 0.2278616 :EIG00031: 0.2507365 0.2595287 0.3044602 0.3357813 0.3357813 :EIG00036: 0.5063057 0.5571280 0.5571280 0.6214816 0.6780505 :EIG00041: 0.7195754 0.7767935 0.7860580 0.8964716 0.8964716 :EIG00046: 0.9782814 1.0165198 1.1124460 1.1124460 1.1410141 :EIG00051: 1.1766089 1.1766089 1.2379725 1.2586935 1.3678201 :EIG00056: 1.3678201 1.3715285 1.3807170 1.4343372 1.6628086 :EIG00061: 1.6969418 1.7314410 1.7445742 1.7445742 1.8019190 :EIG00066: 1.8019190 1.8131188 1.8489442 1.9446359 1.9446359 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41775 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3369 0.0000 1.2719 1.1732 1.2087 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1101 5.9557 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.836100 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769682 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.946105 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1133 0.0565 0.1853 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.084516 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06011780 1 5 9.26891729 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29475505 0.02240674 0.00157446 0.00168751 0.01231254 0.02240674 1.21973539 0.00061965 0.00131186 0.00092092 0.00157446 0.00061965 1.19765395 -0.00151067 0.03169226 0.00168751 0.00131186 -0.00151067 1.18236844 0.03218265 0.01231254 0.00092092 0.03169226 0.03218265 1.16560497 :NCOR 6.05997156 2 5 9.26869539 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29470093 -0.02247942 0.00169382 -0.00158022 0.01230806 -0.02247942 1.21973581 -0.00129747 0.00061330 -0.00092702 0.00169382 -0.00129747 1.18300967 0.00151562 0.03217609 -0.00158022 0.00061330 0.00151562 1.19693266 -0.03167571 0.01230806 -0.00092702 0.03217609 -0.03167571 1.16559249 # Ratio to renormalize= 1.000000032254 rho-rho_expected=-0.000002161046 :SUM : SUM OF EIGENVALUES = -92.025139974 :XSUM : SUM OF EIGENVALUES = -92.029571814 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543095399 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980385317 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.592281895 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.867923755 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.344019742 # Tr(Sigma*G)/2= 69.820826607 # Tr(Sigma*G)/2-Phidc= -70.523193135 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3891795782 # Tr(log(-Gimp))= -27.0142697876 # Eimpurity= -94.2179707579 69.820826607 :XEORB -4.73251782485 :EORB -10.3667190905 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536364385 Ry :2S 001: 2S -59.470108680 Ry :2PP001: 2P* -51.171354427 Ry :2P 001: 2P -50.254013422 Ry :3S 001: 3S -6.129520282 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.230689936 0.000000000 0.000000000 741.230689936 :1S 002: 1S -860.276451756 Ry :2S 002: 2S -108.409492334 Ry :2PP002: 2P* -96.765987580 Ry :2P 002: 2P -94.078712321 Ry :3S 002: 3S -13.166623167 Ry :3PP002: 3P* -9.255612901 Ry :3P 002: 3P -8.886573938 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070968242 Ry :2S 003: 2S -25.192607008 Ry :2PP003: 2P* -19.947852422 Ry :2P 003: 2P -19.735281605 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909831 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521462 0.000000 14883.362983 14889.884445 :RTO002: 2 39.813151 0.000000 34991.543268 35031.356419 :RTO003: 3 46.725566 0.000000 5093.991498 5140.717063 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7743028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801817 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688243 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778852 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687364 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241196 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001580 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DIS : CHARGE DISTANCE ( 0.0001580 for atom 1 spin 1) 0.0000868 :BIG check (qbig,qrms,qtot) 0.527D-04 0.752D-04 0.868D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.365719748929688E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19172 DISTAN 0.165D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.804D-03 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.421D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.821D-01 0.200D+00 0.529D+00 0.821D-01 :DIRM : MEMORY 3/8 RESCALE 4.210 RED 0.799 PRED 0.890 NEXT 0.189 :INFO : DMIXM and Projections 0.821D-01 0.189D+00 :DIRP : |BROYD|= 0.195D-03 |PRATT|= 0.335D-04 ANGLE= 1.2 DEGREES :DIRB : |BROYD|= 0.833D-03 |PRATT|= 0.138D-03 ANGLE= 3.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802281 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687771 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241182 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72471732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.600 0.000 0.000 -225.600 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.600 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.599884945 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE939:939. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30395E+00 :EFG001: EFG = 0.76956 *10**21 V / m**2 V20 TOT/SRF= 0.66646 -0.04393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38478 0.00000 0.00000 -0.38478 0.00000 0.00000 0.00000 -0.38478 0.00000 0.00000 -0.38478 0.00000 0.00000 0.00000 0.76956 0.00000 0.00000 0.76956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92902 *10**21 V / m**2 V20 TOT/SRF= -1.67058 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96451 0.00000 0.00000 0.96451 0.00000 0.00000 0.00000 0.96451 0.00000 0.00000 0.96451 0.00000 0.00000 0.00000 -1.92902 0.00000 0.00000 -1.92902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36257E+00 :EFG003: EFG = -1.12422 *10**21 V / m**2 V20 TOT/SRF= -0.97361 -0.03388 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 967.021275785 0.000000000 0.000000000 -967.021275785 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196852E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196852E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479857E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479857E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948721E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948721E-02 :DEN : DENSITY INTEGRAL = -6463.75836712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11831 -0.11831 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72002 -0.11831 -0.60171 v5,v5c,v5x -0.72002 -0.11831 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84059 -0.69985 v5,v5c,v5x -1.54045 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6412 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6527 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6403022 -3.6403022 -3.6335247 -3.6335247 -3.6278869 :EIG00006: -3.6263961 -2.1735116 -2.1733613 -2.1729629 -2.1729629 :EIG00011: -2.1728945 -2.1728945 -2.1723466 -2.1723184 -2.1718391 :EIG00016: -2.1717775 -1.8277766 -0.6217556 -0.6099985 -0.6099985 :EIG00021: -0.4977942 -0.3871354 0.0138111 0.0574796 0.0907894 :EIG00026: 0.0907894 0.1031816 0.1875223 0.1875223 0.2278748 :EIG00031: 0.2507502 0.2595159 0.3044484 0.3357812 0.3357812 :EIG00036: 0.5063100 0.5571395 0.5571395 0.6214843 0.6780618 :EIG00041: 0.7195710 0.7767945 0.7860662 0.8964715 0.8964715 :EIG00046: 0.9782877 1.0165322 1.1124510 1.1124510 1.1410196 :EIG00051: 1.1766106 1.1766106 1.2379735 1.2587008 1.3678195 :EIG00056: 1.3678195 1.3715319 1.3807182 1.4343353 1.6628096 :EIG00061: 1.6969351 1.7314517 1.7445761 1.7445761 1.8019198 :EIG00066: 1.8019198 1.8131247 1.8489494 1.9446405 1.9446405 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41775 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981114 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3370 0.0000 1.2718 1.1733 1.2087 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1101 5.9557 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.845215 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1142 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.945496 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1133 0.0565 0.1853 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.084374 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06012084 1 5 9.26892890 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29467673 0.02240922 0.00157736 0.00169456 0.01231147 0.02240922 1.21977883 0.00061987 0.00131168 0.00092071 0.00157736 0.00061987 1.19761631 -0.00151331 0.03169317 0.00169456 0.00131168 -0.00151331 1.18233760 0.03217726 0.01231147 0.00092071 0.03169317 0.03217726 1.16571137 :NCOR 6.05997459 2 5 9.26870697 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29462258 -0.02248190 0.00170088 -0.00158312 0.01230700 -0.02248190 1.21977925 -0.00129729 0.00061352 -0.00092681 0.00170088 -0.00129729 1.18297882 0.00151825 0.03217069 -0.00158312 0.00061352 0.00151825 1.19689503 -0.03167662 0.01230700 -0.00092681 0.03217069 -0.03167662 1.16569890 # Ratio to renormalize= 1.000000032448 rho-rho_expected=-0.000002174010 :SUM : SUM OF EIGENVALUES = -92.024592508 :XSUM : SUM OF EIGENVALUES = -92.029024567 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542499117 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979832896 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591690788 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.867375387 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.344019742 # Tr(Sigma*G)/2= 69.820826607 # Tr(Sigma*G)/2-Phidc= -70.523193135 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3891795782 # Tr(log(-Gimp))= -27.0142697876 # Eimpurity= -94.2179707579 69.820826607 :XEORB -4.73251782485 :EORB -10.3667190905 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536307691 Ry :2S 001: 2S -59.470061165 Ry :2PP001: 2P* -51.171305106 Ry :2P 001: 2P -50.253964272 Ry :3S 001: 3S -6.129512651 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.326638379 0.000000000 0.000000000 741.326638379 :1S 002: 1S -860.276430608 Ry :2S 002: 2S -108.409472803 Ry :2PP002: 2P* -96.765967907 Ry :2P 002: 2P -94.078692667 Ry :3S 002: 3S -13.166602604 Ry :3PP002: 3P* -9.255592381 Ry :3P 002: 3P -8.886553412 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070959008 Ry :2S 003: 2S -25.192597221 Ry :2PP003: 2P* -19.947842698 Ry :2P 003: 2P -19.735271878 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521656 0.000000 14883.362175 14889.883831 :RTO002: 2 39.812847 0.000000 34991.543255 35031.356102 :RTO003: 3 46.725558 0.000000 5093.991504 5140.717063 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7743205 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687863 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241144 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802281 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687771 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241182 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000191 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000020 :DIS : CHARGE DISTANCE ( 0.0000329 for atom 1 spin 1) 0.0000212 :BIG check (qbig,qrms,qtot) 0.110D-04 0.170D-04 0.212D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.930930013957699E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19176 DISTAN 0.621D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.137D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.374D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.164D+00 0.200D+00 0.119D+00 0.119D+00 :DIRM : MEMORY 4/8 RESCALE 3.744 RED 0.185 PRED 0.189 NEXT 0.837 :INFO : DMIXM and Projections 0.119D+00 0.837D+00 :DIRP : |BROYD|= 0.200D-04 |PRATT|= 0.163D-04 ANGLE= 7.5 DEGREES :DIRB : |BROYD|= 0.439D-04 |PRATT|= 0.369D-04 ANGLE= 24.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778730 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687789 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241176 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72472332 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.695 0.000 0.000 -225.695 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.695 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.694637406 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE940:940. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30395E+00 :EFG001: EFG = 0.76943 *10**21 V / m**2 V20 TOT/SRF= 0.66634 -0.04392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38471 0.00000 0.00000 -0.38471 0.00000 0.00000 0.00000 -0.38471 0.00000 0.00000 -0.38471 0.00000 0.00000 0.00000 0.76943 0.00000 0.00000 0.76943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92872 *10**21 V / m**2 V20 TOT/SRF= -1.67032 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96436 0.00000 0.00000 0.96436 0.00000 0.00000 0.00000 0.96436 0.00000 0.00000 0.96436 0.00000 0.00000 0.00000 -1.92872 0.00000 0.00000 -1.92872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36257E+00 :EFG003: EFG = -1.12416 *10**21 V / m**2 V20 TOT/SRF= -0.97355 -0.03388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56208 0.00000 0.00000 0.56208 0.00000 0.00000 0.00000 0.56208 0.00000 0.00000 0.56208 0.00000 0.00000 0.00000 -1.12416 0.00000 0.00000 -1.12416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.879335361 0.000000000 0.000000000 -966.879335361 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196784E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196784E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479806E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479806E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948726E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948726E-02 :DEN : DENSITY INTEGRAL = -6463.75836774 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11831 -0.11831 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72002 -0.11831 -0.60171 v5,v5c,v5x -0.72002 -0.11831 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84059 -0.69985 v5,v5c,v5x -1.54045 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6412 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 163 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6527 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6403010 -3.6403010 -3.6335236 -3.6335236 -3.6278855 :EIG00006: -3.6263948 -2.1735112 -2.1733609 -2.1729626 -2.1729626 :EIG00011: -2.1728942 -2.1728942 -2.1723461 -2.1723179 -2.1718388 :EIG00016: -2.1717772 -1.8277790 -0.6217576 -0.6100010 -0.6100010 :EIG00021: -0.4977924 -0.3871341 0.0138118 0.0574810 0.0907910 :EIG00026: 0.0907910 0.1031832 0.1875239 0.1875239 0.2278762 :EIG00031: 0.2507505 0.2595173 0.3044497 0.3357827 0.3357827 :EIG00036: 0.5063102 0.5571400 0.5571400 0.6214847 0.6780605 :EIG00041: 0.7195722 0.7767957 0.7860654 0.8964714 0.8964714 :EIG00046: 0.9782875 1.0165299 1.1124505 1.1124505 1.1410192 :EIG00051: 1.1766107 1.1766107 1.2379736 1.2587002 1.3678197 :EIG00056: 1.3678197 1.3715318 1.3807190 1.4343364 1.6628105 :EIG00061: 1.6969364 1.7314502 1.7445765 1.7445765 1.8019199 :EIG00066: 1.8019199 1.8131244 1.8489489 1.9446402 1.9446402 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41775 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981107 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3370 0.0000 1.2718 1.1733 1.2087 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1101 5.9557 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.845297 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1142 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.945603 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1133 0.0565 0.1853 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.084405 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06011660 1 5 9.26892232 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29467594 0.02240926 0.00157723 0.00169417 0.01231164 0.02240926 1.21977972 0.00061986 0.00131168 0.00092072 0.00157723 0.00061986 1.19761451 -0.00151340 0.03169285 0.00169417 0.00131168 -0.00151340 1.18233567 0.03217750 0.01231164 0.00092072 0.03169285 0.03217750 1.16571076 :NCOR 6.05997035 2 5 9.26870039 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29462180 -0.02248195 0.00170049 -0.00158299 0.01230716 -0.02248195 1.21978015 -0.00129729 0.00061350 -0.00092682 0.00170049 -0.00129729 1.18297690 0.00151835 0.03217093 -0.00158299 0.00061350 0.00151835 1.19689322 -0.03167630 0.01230716 -0.00092682 0.03217093 -0.03167630 1.16569828 # Ratio to renormalize= 1.000000032448 rho-rho_expected=-0.000002174037 :SUM : SUM OF EIGENVALUES = -92.024551424 :XSUM : SUM OF EIGENVALUES = -92.028983449 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542464319 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979793334 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591654434 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.867336367 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.344019742 # Tr(Sigma*G)/2= 69.820826607 # Tr(Sigma*G)/2-Phidc= -70.523193135 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3891795782 # Tr(log(-Gimp))= -27.0142697876 # Eimpurity= -94.2179707579 69.820826607 :XEORB -4.73251782485 :EORB -10.3667190905 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536308703 Ry :2S 001: 2S -59.470061141 Ry :2PP001: 2P* -51.171305227 Ry :2P 001: 2P -50.253964381 Ry :3S 001: 3S -6.129511471 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.245645315 0.000000000 0.000000000 741.245645315 :1S 002: 1S -860.276431590 Ry :2S 002: 2S -108.409473587 Ry :2PP002: 2P* -96.765968741 Ry :2P 002: 2P -94.078693494 Ry :3S 002: 3S -13.166602316 Ry :3PP002: 3P* -9.255592077 Ry :3P 002: 3P -8.886553084 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070961575 Ry :2S 003: 2S -25.192599738 Ry :2PP003: 2P* -19.947845221 Ry :2P 003: 2P -19.735274400 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521645 0.000000 14883.362207 14889.883851 :RTO002: 2 39.812821 0.000000 34991.543288 35031.356109 :RTO003: 3 46.725567 0.000000 5093.991505 5140.717072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7743306 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687875 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778730 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687789 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241176 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000138 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000008 :DIS : CHARGE DISTANCE ( 0.0000318 for atom 1 spin 1) 0.0000184 :BIG check (qbig,qrms,qtot) 0.106D-04 0.155D-04 0.184D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.181130239800226E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19176 DISTAN 0.486D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.126D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.358D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.134D+00 0.200D+00 0.220D+00 0.134D+00 :DIRM : MEMORY 5/8 RESCALE 3.578 RED 0.894 PRED 0.837 NEXT 0.454 :INFO : DMIXM and Projections 0.134D+00 0.454D+00 :DIRP : |BROYD|= 0.567D-04 |PRATT|= 0.136D-04 ANGLE= 8.2 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.366D-04 ANGLE= 28.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687849 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241166 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72472077 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.634 0.000 0.000 -225.634 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.634 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.633690046 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE941:941. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30395E+00 :EFG001: EFG = 0.76910 *10**21 V / m**2 V20 TOT/SRF= 0.66606 -0.04392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38455 0.00000 0.00000 -0.38455 0.00000 0.00000 0.00000 -0.38455 0.00000 0.00000 -0.38455 0.00000 0.00000 0.00000 0.76910 0.00000 0.00000 0.76910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92783 *10**21 V / m**2 V20 TOT/SRF= -1.66955 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96391 0.00000 0.00000 0.96391 0.00000 0.00000 0.00000 0.96391 0.00000 0.00000 0.96391 0.00000 0.00000 0.00000 -1.92783 0.00000 0.00000 -1.92783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36256E+00 :EFG003: EFG = -1.12398 *10**21 V / m**2 V20 TOT/SRF= -0.97340 -0.03389 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.541776989 0.000000000 0.000000000 -966.541776989 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196568E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196568E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479656E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479656E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948746E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948746E-02 :DEN : DENSITY INTEGRAL = -6463.75817090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11832 -0.11832 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72002 -0.11832 -0.60171 v5,v5c,v5x -0.72002 -0.11832 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6412 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6403026 -3.6403026 -3.6335252 -3.6335252 -3.6278865 :EIG00006: -3.6263958 -2.1735099 -2.1733596 -2.1729615 -2.1729615 :EIG00011: -2.1728931 -2.1728931 -2.1723448 -2.1723166 -2.1718378 :EIG00016: -2.1717762 -1.8277831 -0.6217608 -0.6100053 -0.6100053 :EIG00021: -0.4977886 -0.3871311 0.0138123 0.0574819 0.0907921 :EIG00026: 0.0907921 0.1031837 0.1875250 0.1875250 0.2278759 :EIG00031: 0.2507491 0.2595166 0.3044487 0.3357844 0.3357844 :EIG00036: 0.5063104 0.5571404 0.5571404 0.6214857 0.6780583 :EIG00041: 0.7195740 0.7767973 0.7860640 0.8964711 0.8964711 :EIG00046: 0.9782870 1.0165256 1.1124498 1.1124498 1.1410187 :EIG00051: 1.1766108 1.1766108 1.2379741 1.2586995 1.3678197 :EIG00056: 1.3678197 1.3715315 1.3807209 1.4343382 1.6628124 :EIG00061: 1.6969388 1.7314475 1.7445776 1.7445776 1.8019203 :EIG00066: 1.8019203 1.8131237 1.8489480 1.9446397 1.9446397 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41775 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981116 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3369 0.0000 1.2718 1.1733 1.2087 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1101 5.9557 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.845461 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1726 0.0003 -2.1272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1142 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.945763 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1133 0.0565 0.1853 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.084475 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06013068 1 5 9.26894388 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29467746 0.02240939 0.00157705 0.00169380 0.01231178 0.02240939 1.21978450 0.00061983 0.00131169 0.00092074 0.00157705 0.00061983 1.19761681 -0.00151369 0.03169251 0.00169380 0.00131169 -0.00151369 1.18233758 0.03217763 0.01231178 0.00092074 0.03169251 0.03217763 1.16571434 :NCOR 6.05998443 2 5 9.26872196 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29462331 -0.02248207 0.00170012 -0.00158280 0.01230730 -0.02248207 1.21978493 -0.00129730 0.00061348 -0.00092684 0.00170012 -0.00129730 1.18297880 0.00151863 0.03217106 -0.00158280 0.00061348 0.00151863 1.19689552 -0.03167596 0.01230730 -0.00092684 0.03217106 -0.03167596 1.16570186 # Ratio to renormalize= 1.000000032427 rho-rho_expected=-0.000002172637 :SUM : SUM OF EIGENVALUES = -92.024548224 :XSUM : SUM OF EIGENVALUES = -92.028980204 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542459149 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979779978 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591659375 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.867333538 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.344019742 # Tr(Sigma*G)/2= 69.820826607 # Tr(Sigma*G)/2-Phidc= -70.523193135 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3891795782 # Tr(log(-Gimp))= -27.0142697876 # Eimpurity= -94.2179707579 69.820826607 :XEORB -4.73251782485 :EORB -10.3667190905 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536317673 Ry :2S 001: 2S -59.470066900 Ry :2PP001: 2P* -51.171311446 Ry :2P 001: 2P -50.253970559 Ry :3S 001: 3S -6.129513111 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.052595981 0.000000000 0.000000000 741.052595981 :1S 002: 1S -860.276433709 Ry :2S 002: 2S -108.409475328 Ry :2PP002: 2P* -96.765970590 Ry :2P 002: 2P -94.078695328 Ry :3S 002: 3S -13.166601364 Ry :3PP002: 3P* -9.255591080 Ry :3P 002: 3P -8.886552025 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070965834 Ry :2S 003: 2S -25.192604003 Ry :2PP003: 2P* -19.947849487 Ry :2P 003: 2P -19.735278666 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521631 0.000000 14883.362317 14889.883948 :RTO002: 2 39.812744 0.000000 34991.543371 35031.356115 :RTO003: 3 46.725577 0.000000 5093.991505 5140.717082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7743246 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802145 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687802 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241182 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687849 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241166 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000098 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000044 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0000098 for atom 1 spin 1) 0.0000060 :BIG check (qbig,qrms,qtot) 0.326D-05 0.483D-05 0.602D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.548757267615760E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19177 DISTAN 0.176D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.520D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.351D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.267D+00 0.200D+00 0.164D+00 0.164D+00 :DIRM : MEMORY 6/8 RESCALE 3.515 RED 0.407 PRED 0.454 NEXT 0.608 :INFO : DMIXM and Projections 0.164D+00 0.608D+00 :DIRP : |BROYD|= 0.158D-04 |PRATT|= 0.597D-05 ANGLE= 14.5 DEGREES :DIRB : |BROYD|= 0.440D-04 |PRATT|= 0.183D-04 ANGLE= 18.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.164 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778870 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802139 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687840 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72472439 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.489 0.000 0.000 -225.489 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.489 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.489181008 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE942:942. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30395E+00 :EFG001: EFG = 0.76939 *10**21 V / m**2 V20 TOT/SRF= 0.66631 -0.04392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38469 0.00000 0.00000 -0.38469 0.00000 0.00000 0.00000 -0.38469 0.00000 0.00000 -0.38469 0.00000 0.00000 0.00000 0.76939 0.00000 0.00000 0.76939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92756 *10**21 V / m**2 V20 TOT/SRF= -1.66932 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96378 0.00000 0.00000 0.96378 0.00000 0.00000 0.00000 0.96378 0.00000 0.00000 0.96378 0.00000 0.00000 0.00000 -1.92756 0.00000 0.00000 -1.92756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36257E+00 :EFG003: EFG = -1.12394 *10**21 V / m**2 V20 TOT/SRF= -0.97336 -0.03389 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.536088367 0.000000000 0.000000000 -966.536088367 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196489E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196489E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479639E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479639E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948755E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948755E-02 :DEN : DENSITY INTEGRAL = -6463.75809343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11832 -0.11832 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72002 -0.11832 -0.60171 v5,v5c,v5x -0.72002 -0.11832 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69986 v5,v5c,v5x -1.54045 -0.84060 -0.69986 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6412 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6403024 -3.6403024 -3.6335250 -3.6335250 -3.6278875 :EIG00006: -3.6263967 -2.1735112 -2.1733609 -2.1729628 -2.1729628 :EIG00011: -2.1728944 -2.1728944 -2.1723462 -2.1723180 -2.1718391 :EIG00016: -2.1717775 -1.8277820 -0.6217599 -0.6100042 -0.6100042 :EIG00021: -0.4977891 -0.3871316 0.0138120 0.0574819 0.0907915 :EIG00026: 0.0907915 0.1031838 0.1875245 0.1875245 0.2278752 :EIG00031: 0.2507486 0.2595168 0.3044490 0.3357840 0.3357840 :EIG00036: 0.5063102 0.5571399 0.5571399 0.6214857 0.6780586 :EIG00041: 0.7195740 0.7767968 0.7860643 0.8964713 0.8964713 :EIG00046: 0.9782870 1.0165264 1.1124501 1.1124501 1.1410187 :EIG00051: 1.1766107 1.1766107 1.2379742 1.2586998 1.3678197 :EIG00056: 1.3678197 1.3715315 1.3807205 1.4343380 1.6628123 :EIG00061: 1.6969389 1.7314480 1.7445776 1.7445776 1.8019203 :EIG00066: 1.8019203 1.8131237 1.8489481 1.9446396 1.9446396 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41749 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.982117 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0497 0.0291 2.1339 4.3369 0.0000 1.2713 1.1743 1.2085 2.3955 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3983 0.1101 5.9569 0.2105 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.876618 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769210 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559310.0102 0.0092 0.5276 1.0317 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5389 0.1151 0.0526 0.1862 0.0089 0.2100 :VZZ002: EFG INSIDE SPHERE 2 = -1.945540 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724049 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1170 0.0727 0.1133 0.0564 0.1851 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085613 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06123273 1 5 9.29827784 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29416388 0.02239375 0.00160081 0.00174499 0.01235694 0.02239375 1.21954898 0.00059970 0.00129996 0.00092657 0.00160081 0.00059970 1.19794396 -0.00152425 0.03270474 0.00174499 0.00129996 -0.00152425 1.18283583 0.03260059 0.01235694 0.00092657 0.03270474 0.03260059 1.16674007 :NCOR 6.06124420 2 5 9.29829290 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29415509 -0.02235645 0.00175037 -0.00160524 0.01235650 -0.02235645 1.21955198 -0.00130377 0.00060702 -0.00092702 0.00175037 -0.00130377 1.18294586 0.00152445 0.03261510 -0.00160524 0.00060702 0.00152445 1.19785016 -0.03271847 0.01235650 -0.00092702 0.03261510 -0.03271847 1.16674110 # Ratio to renormalize= 1.000000032598 rho-rho_expected=-0.000002184081 :SUM : SUM OF EIGENVALUES = -92.025907244 :XSUM : SUM OF EIGENVALUES = -92.030336212 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.546235668 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.983831860 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.592740019 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.866026020 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.369812054 # Tr(Sigma*G)/2= 69.8553436922 # Tr(Sigma*G)/2-Phidc= -70.5144683622 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3853887404 # Tr(log(-Gimp))= -27.0047741235 # Eimpurity= -94.2329136022 69.8553436922 :XEORB -4.73223920339 :EORB -10.3654365724 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536318955 Ry :2S 001: 2S -59.470067219 Ry :2PP001: 2P* -51.171311888 Ry :2P 001: 2P -50.253970990 Ry :3S 001: 3S -6.129513277 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.050438323 0.000000000 0.000000000 741.050438323 :1S 002: 1S -860.276434986 Ry :2S 002: 2S -108.409476710 Ry :2PP002: 2P* -96.765971949 Ry :2P 002: 2P -94.078696690 Ry :3S 002: 3S -13.166602812 Ry :3PP002: 3P* -9.255592513 Ry :3P 002: 3P -8.886553453 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070964143 Ry :2S 003: 2S -25.192602512 Ry :2PP003: 2P* -19.947847973 Ry :2P 003: 2P -19.735277154 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521133 0.000000 14883.362325 14889.883458 :RTO002: 2 39.812185 0.000000 34991.543373 35031.355558 :RTO003: 3 46.725281 0.000000 5093.991503 5140.716784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7732477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9812150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7683527 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778870 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802139 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687840 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008984 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002753 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000390 :DIS : CHARGE DISTANCE ( 0.0008984 for atom 1 spin 1) 0.0004773 :BIG check (qbig,qrms,qtot) 0.299D-03 0.420D-03 0.477D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.756204532130389E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19176 DISTAN 0.592D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.394D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778602 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687732 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241155 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72477018 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.486 0.000 0.000 -225.486 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.486 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.485650044 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE943:943. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30397E+00 :EFG001: EFG = 0.77020 *10**21 V / m**2 V20 TOT/SRF= 0.66701 -0.04390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38510 0.00000 0.00000 -0.38510 0.00000 0.00000 0.00000 -0.38510 0.00000 0.00000 -0.38510 0.00000 0.00000 0.00000 0.77020 0.00000 0.00000 0.77020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92755 *10**21 V / m**2 V20 TOT/SRF= -1.66931 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96377 0.00000 0.00000 0.96377 0.00000 0.00000 0.00000 0.96377 0.00000 0.00000 0.96377 0.00000 0.00000 0.00000 -1.92755 0.00000 0.00000 -1.92755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36255E+00 :EFG003: EFG = -1.12397 *10**21 V / m**2 V20 TOT/SRF= -0.97339 -0.03390 V22 TOT/SRF= 0.00000 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 -1.12397 0.00000 0.00000 -1.12397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.228020072 0.000000000 0.000000000 -966.228020072 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196560E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196560E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479758E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479758E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948740E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948740E-02 :DEN : DENSITY INTEGRAL = -6463.75953492 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11833 -0.11833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72004 -0.11833 -0.60171 v5,v5c,v5x -0.72004 -0.11833 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84059 -0.69985 v5,v5c,v5x -1.54045 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 163 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 145 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402640 -3.6402640 -3.6334865 -3.6334865 -3.6278523 :EIG00006: -3.6263616 -2.1735169 -2.1733666 -2.1729685 -2.1729685 :EIG00011: -2.1729001 -2.1729001 -2.1723519 -2.1723237 -2.1718448 :EIG00016: -2.1717832 -1.8277940 -0.6217706 -0.6100165 -0.6100165 :EIG00021: -0.4977839 -0.3871294 0.0138215 0.0575029 0.0908146 :EIG00026: 0.0908146 0.1032164 0.1875475 0.1875475 0.2279045 :EIG00031: 0.2507654 0.2595529 0.3044858 0.3357995 0.3357995 :EIG00036: 0.5063148 0.5571476 0.5571476 0.6214855 0.6780514 :EIG00041: 0.7195862 0.7768084 0.7860605 0.8964712 0.8964712 :EIG00046: 0.9782869 1.0165144 1.1124474 1.1124474 1.1410165 :EIG00051: 1.1766111 1.1766111 1.2379754 1.2586964 1.3678229 :EIG00056: 1.3678229 1.3715327 1.3807219 1.4343457 1.6628144 :EIG00061: 1.6969460 1.7314409 1.7445790 1.7445790 1.8019207 :EIG00066: 1.8019207 1.8131217 1.8489460 1.9446375 1.9446375 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41752 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981892 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0494 0.0291 2.1339 4.3369 0.0000 1.2713 1.1742 1.2085 2.3954 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3983 0.1101 5.9567 0.2105 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.876100 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559410.0102 0.0092 0.5276 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5390 0.1152 0.0526 0.1862 0.0089 0.2100 :VZZ002: EFG INSIDE SPHERE 2 = -1.946454 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724066 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1133 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085709 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06102692 1 5 9.29795917 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29414291 0.02239328 0.00159935 0.00173924 0.01235928 0.02239328 1.21952289 0.00059964 0.00129980 0.00092660 0.00159935 0.00059964 1.19789058 -0.00152374 0.03270115 0.00173924 0.00129980 -0.00152374 1.18278255 0.03260507 0.01235928 0.00092660 0.03270115 0.03260507 1.16668799 :NCOR 6.06103837 2 5 9.29797421 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29413411 -0.02235599 0.00174463 -0.00160377 0.01235884 -0.02235599 1.21952589 -0.00130360 0.00060696 -0.00092706 0.00174463 -0.00130360 1.18289258 0.00152394 0.03261958 -0.00160377 0.00060696 0.00152394 1.19779677 -0.03271486 0.01235884 -0.00092706 0.03261958 -0.03271486 1.16668901 # Ratio to renormalize= 1.000000032631 rho-rho_expected=-0.000002186254 :SUM : SUM OF EIGENVALUES = -92.025139173 :XSUM : SUM OF EIGENVALUES = -92.029567787 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.545614734 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.983181552 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.592000969 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865296703 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.369812054 # Tr(Sigma*G)/2= 69.8553436922 # Tr(Sigma*G)/2-Phidc= -70.5144683622 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3853887404 # Tr(log(-Gimp))= -27.0047741235 # Eimpurity= -94.2329136022 69.8553436922 :XEORB -4.73223920339 :EORB -10.3654365724 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536269861 Ry :2S 001: 2S -59.470018956 Ry :2PP001: 2P* -51.171263370 Ry :2P 001: 2P -50.253922497 Ry :3S 001: 3S -6.129474948 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.878491100 0.000000000 0.000000000 740.878491100 :1S 002: 1S -860.276442927 Ry :2S 002: 2S -108.409483867 Ry :2PP002: 2P* -96.765979225 Ry :2P 002: 2P -94.078703951 Ry :3S 002: 3S -13.166608753 Ry :3PP002: 3P* -9.255598424 Ry :3P 002: 3P -8.886559335 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070976907 Ry :2S 003: 2S -25.192615064 Ry :2PP003: 2P* -19.947860550 Ry :2P 003: 2P -19.735289729 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521030 0.000000 14883.362095 14889.883125 :RTO002: 2 39.812297 0.000000 34991.543421 35031.355718 :RTO003: 3 46.725345 0.000000 5093.991505 5140.716850 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7735068 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9809901 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684397 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778602 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687732 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241155 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005976 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002119 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000277 :DIS : CHARGE DISTANCE ( 0.0005976 for atom 1 spin 1) 0.0003293 :BIG check (qbig,qrms,qtot) 0.199D-03 0.284D-03 0.329D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.216486812954311E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19175 DISTAN 0.493D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.296D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.467D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.332D-01 0.200D+00 0.180D+00 0.332D-01 :DIRM : MEMORY 1/8 RESCALE 4.668 RED 0.754 PRED 1.000 NEXT 0.556 :INFO : DMIXM and Projections 0.332D-01 0.556D+00 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.448D-04 ANGLE= 1.3 DEGREES :DIRB : |BROYD|= 0.512D-03 |PRATT|= 0.204D-03 ANGLE= 2.6 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803011 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687454 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72468698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.350 0.000 0.000 -225.350 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.350 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.349528972 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE944:944. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30401E+00 :EFG001: EFG = 0.77293 *10**21 V / m**2 V20 TOT/SRF= 0.66938 -0.04385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38647 0.00000 0.00000 -0.38647 0.00000 0.00000 0.00000 -0.38647 0.00000 0.00000 -0.38647 0.00000 0.00000 0.00000 0.77293 0.00000 0.00000 0.77293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92761 *10**21 V / m**2 V20 TOT/SRF= -1.66936 0.00578 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96380 0.00000 0.00000 0.96380 0.00000 0.00000 0.00000 0.96380 0.00000 0.00000 0.96380 0.00000 0.00000 0.00000 -1.92761 0.00000 0.00000 -1.92761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12410 *10**21 V / m**2 V20 TOT/SRF= -0.97350 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56205 0.00000 0.00000 0.56205 0.00000 0.00000 0.00000 0.56205 0.00000 0.00000 0.56205 0.00000 0.00000 0.00000 -1.12410 0.00000 0.00000 -1.12410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.435840524 0.000000000 0.000000000 -965.435840524 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196813E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196813E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480125E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480125E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948697E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948697E-02 :DEN : DENSITY INTEGRAL = -6463.76276167 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72007 -0.11837 -0.60170 v5,v5c,v5x -0.72007 -0.11837 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 121 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401725 -3.6401725 -3.6333947 -3.6333947 -3.6277714 :EIG00006: -3.6262805 -2.1735312 -2.1733809 -2.1729825 -2.1729825 :EIG00011: -2.1729141 -2.1729141 -2.1723662 -2.1723380 -2.1718589 :EIG00016: -2.1717973 -1.8278243 -0.6217977 -0.6100475 -0.6100475 :EIG00021: -0.4977705 -0.3871238 0.0138441 0.0575540 0.0908694 :EIG00026: 0.0908694 0.1032953 0.1876023 0.1876023 0.2279727 :EIG00031: 0.2508038 0.2596399 0.3045744 0.3358368 0.3358368 :EIG00036: 0.5063255 0.5571649 0.5571649 0.6214852 0.6780330 :EIG00041: 0.7196160 0.7768361 0.7860503 0.8964710 0.8964710 :EIG00046: 0.9782859 1.0164842 1.1124403 1.1124403 1.1410108 :EIG00051: 1.1766120 1.1766120 1.2379782 1.2586874 1.3678308 :EIG00056: 1.3678308 1.3715352 1.3807254 1.4343645 1.6628192 :EIG00061: 1.6969638 1.7314226 1.7445825 1.7445825 1.8019216 :EIG00066: 1.8019216 1.8131165 1.8489406 1.9446321 1.9446321 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981356 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2712 1.1741 1.2084 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0820 0.3983 0.1101 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.874070 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.948676 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085958 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06054036 1 5 9.29720512 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29410073 0.02239196 0.00159555 0.00172488 0.01236495 0.02239196 1.21945805 0.00059947 0.00129939 0.00092672 0.00159555 0.00059947 1.19776760 -0.00152231 0.03269246 0.00172488 0.00129939 -0.00152231 1.18265910 0.03261622 0.01236495 0.00092672 0.03269246 0.03261622 1.16655488 :NCOR 6.06055179 2 5 9.29722011 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29409192 -0.02235470 0.00173027 -0.00159997 0.01236451 -0.02235470 1.21946105 -0.00130319 0.00060680 -0.00092718 0.00173027 -0.00130319 1.18276914 0.00152251 0.03263072 -0.00159997 0.00060680 0.00152251 1.19767377 -0.03270616 0.01236451 -0.00092718 0.03263072 -0.03270616 1.16655591 # Ratio to renormalize= 1.000000032623 rho-rho_expected=-0.000002185754 :SUM : SUM OF EIGENVALUES = -92.023342778 :XSUM : SUM OF EIGENVALUES = -92.027770523 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544171767 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981663200 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590279090 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863592611 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.369812054 # Tr(Sigma*G)/2= 69.8553436922 # Tr(Sigma*G)/2-Phidc= -70.5144683622 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3853887404 # Tr(log(-Gimp))= -27.0047741235 # Eimpurity= -94.2329136022 69.8553436922 :XEORB -4.73223920339 :EORB -10.3654365724 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536160376 Ry :2S 001: 2S -59.469910071 Ry :2PP001: 2P* -51.171154128 Ry :2P 001: 2P -50.253813292 Ry :3S 001: 3S -6.129384824 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.434523786 0.000000000 0.000000000 740.434523786 :1S 002: 1S -860.276462499 Ry :2S 002: 2S -108.409501484 Ry :2PP002: 2P* -96.765997133 Ry :2P 002: 2P -94.078721820 Ry :3S 002: 3S -13.166623592 Ry :3PP002: 3P* -9.255613190 Ry :3P 002: 3P -8.886574033 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071008994 Ry :2S 003: 2S -25.192646685 Ry :2PP003: 2P* -19.947892224 Ry :2P 003: 2P -19.735321400 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520764 0.000000 14883.361651 14889.882416 :RTO002: 2 39.812569 0.000000 34991.543534 35031.356103 :RTO003: 3 46.725500 0.000000 5093.991512 5140.717011 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741206 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804547 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686478 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241065 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803011 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687454 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002440 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000639 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000036 :DIS : CHARGE DISTANCE ( 0.0002440 for atom 1 spin 1) 0.0001239 :BIG check (qbig,qrms,qtot) 0.813D-04 0.113D-03 0.124D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.913023276279814E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19172 DISTAN 0.279D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.156D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.457D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.625D-01 0.200D+00 0.109D+00 0.625D-01 :DIRM : MEMORY 2/8 RESCALE 4.571 RED 0.530 PRED 0.556 NEXT 0.918 :INFO : DMIXM and Projections 0.625D-01 0.918D+00 :DIRP : |BROYD|= 0.770D-04 |PRATT|= 0.469D-04 ANGLE= 2.4 DEGREES :DIRB : |BROYD|= 0.344D-03 |PRATT|= 0.204D-03 ANGLE= 3.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687363 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241111 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72448954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.001 0.000 0.000 -225.001 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.001 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.001316738 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE945:945. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.77562 *10**21 V / m**2 V20 TOT/SRF= 0.67171 -0.04383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38781 0.00000 0.00000 -0.38781 0.00000 0.00000 0.00000 -0.38781 0.00000 0.00000 -0.38781 0.00000 0.00000 0.00000 0.77562 0.00000 0.00000 0.77562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92790 *10**21 V / m**2 V20 TOT/SRF= -1.66961 0.00578 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96395 0.00000 0.00000 0.96395 0.00000 0.00000 0.00000 0.96395 0.00000 0.00000 0.96395 0.00000 0.00000 0.00000 -1.92790 0.00000 0.00000 -1.92790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12424 *10**21 V / m**2 V20 TOT/SRF= -0.97362 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56212 0.00000 0.00000 0.56212 0.00000 0.00000 0.00000 0.56212 0.00000 0.00000 0.56212 0.00000 0.00000 0.00000 -1.12424 0.00000 0.00000 -1.12424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.209989475 0.000000000 0.000000000 -965.209989475 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197115E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197115E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480427E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480427E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948672E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948672E-02 :DEN : DENSITY INTEGRAL = -6463.76239539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72008 -0.11838 -0.60170 v5,v5c,v5x -0.72008 -0.11838 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84059 -0.69985 v5,v5c,v5x -1.54045 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401650 -3.6401650 -3.6333874 -3.6333874 -3.6277731 :EIG00006: -3.6262823 -2.1735347 -2.1733844 -2.1729857 -2.1729857 :EIG00011: -2.1729172 -2.1729172 -2.1723697 -2.1723415 -2.1718620 :EIG00016: -2.1718004 -1.8278319 -0.6218046 -0.6100553 -0.6100553 :EIG00021: -0.4977668 -0.3871227 0.0138460 0.0575617 0.0908734 :EIG00026: 0.0908734 0.1033060 0.1876061 0.1876061 0.2279738 :EIG00031: 0.2508023 0.2596499 0.3045836 0.3358407 0.3358407 :EIG00036: 0.5063259 0.5571635 0.5571635 0.6214850 0.6780272 :EIG00041: 0.7196202 0.7768386 0.7860463 0.8964708 0.8964708 :EIG00046: 0.9782837 1.0164763 1.1124380 1.1124380 1.1410092 :EIG00051: 1.1766120 1.1766120 1.2379784 1.2586843 1.3678316 :EIG00056: 1.3678316 1.3715342 1.3807262 1.4343672 1.6628197 :EIG00061: 1.6969678 1.7314168 1.7445824 1.7445824 1.8019217 :EIG00066: 1.8019217 1.8131143 1.8489386 1.9446305 1.9446305 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2713 1.1740 1.2084 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0820 0.3983 0.1101 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.871449 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769525 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.948985 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3913 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086028 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06051161 1 5 9.29715842 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29412105 0.02239127 0.00159433 0.00172165 0.01236570 0.02239127 1.21944427 0.00059938 0.00129942 0.00092681 0.00159433 0.00059938 1.19777033 -0.00152156 0.03269148 0.00172165 0.00129942 -0.00152156 1.18265973 0.03261865 0.01236570 0.00092681 0.03269148 0.03261865 1.16651623 :NCOR 6.06052305 2 5 9.29717344 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29411225 -0.02235402 0.00172703 -0.00159876 0.01236526 -0.02235402 1.21944727 -0.00130322 0.00060671 -0.00092726 0.00172703 -0.00130322 1.18276977 0.00152176 0.03263315 -0.00159876 0.00060671 0.00152176 1.19767650 -0.03270518 0.01236526 -0.00092726 0.03263315 -0.03270518 1.16651726 # Ratio to renormalize= 1.000000032632 rho-rho_expected=-0.000002186365 :SUM : SUM OF EIGENVALUES = -92.023300460 :XSUM : SUM OF EIGENVALUES = -92.027728057 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544167094 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981636510 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590258640 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863557599 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.369812054 # Tr(Sigma*G)/2= 69.8553436922 # Tr(Sigma*G)/2-Phidc= -70.5144683622 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3853887404 # Tr(log(-Gimp))= -27.0047741235 # Eimpurity= -94.2329136022 69.8553436922 :XEORB -4.73223920339 :EORB -10.3654365724 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536173933 Ry :2S 001: 2S -59.469919551 Ry :2PP001: 2P* -51.171164333 Ry :2P 001: 2P -50.253823430 Ry :3S 001: 3S -6.129381068 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.302515212 0.000000000 0.000000000 740.302515212 :1S 002: 1S -860.276466157 Ry :2S 002: 2S -108.409504719 Ry :2PP002: 2P* -96.766000408 Ry :2P 002: 2P -94.078725088 Ry :3S 002: 3S -13.166627017 Ry :3PP002: 3P* -9.255616606 Ry :3P 002: 3P -8.886577448 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071016323 Ry :2S 003: 2S -25.192654114 Ry :2PP003: 2P* -19.947899642 Ry :2P 003: 2P -19.735328818 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520683 0.000000 14883.361920 14889.882603 :RTO002: 2 39.812611 0.000000 34991.543540 35031.356150 :RTO003: 3 46.725519 0.000000 5093.991511 5140.717029 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741601 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804123 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686679 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241117 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687363 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241111 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000466 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000041 :DIS : CHARGE DISTANCE ( 0.0002093 for atom 1 spin 1) 0.0001032 :BIG check (qbig,qrms,qtot) 0.698D-04 0.959D-04 0.103D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.668906316746396E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19172 DISTAN 0.231D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.132D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.454D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.742D-01 0.200D+00 0.288D+00 0.742D-01 :DIRM : MEMORY 3/8 RESCALE 4.537 RED 0.842 PRED 0.918 NEXT 0.347 :INFO : DMIXM and Projections 0.742D-01 0.347D+00 :DIRP : |BROYD|= 0.340D-03 |PRATT|= 0.457D-04 ANGLE= 1.4 DEGREES :DIRB : |BROYD|= 0.156D-02 |PRATT|= 0.204D-03 ANGLE= 3.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777646 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803605 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687012 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241119 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72447551 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.907 0.000 0.000 -224.907 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.907 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.907474263 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE946:946. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.78723 *10**21 V / m**2 V20 TOT/SRF= 0.68176 -0.04374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39362 0.00000 0.00000 -0.39362 0.00000 0.00000 0.00000 -0.39362 0.00000 0.00000 -0.39362 0.00000 0.00000 0.00000 0.78723 0.00000 0.00000 0.78723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92941 *10**21 V / m**2 V20 TOT/SRF= -1.67092 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96470 0.00000 0.00000 0.96470 0.00000 0.00000 0.00000 0.96470 0.00000 0.00000 0.96470 0.00000 0.00000 0.00000 -1.92941 0.00000 0.00000 -1.92941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12495 *10**21 V / m**2 V20 TOT/SRF= -0.97424 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56248 0.00000 0.00000 0.56248 0.00000 0.00000 0.00000 0.56248 0.00000 0.00000 0.56248 0.00000 0.00000 0.00000 -1.12495 0.00000 0.00000 -1.12495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.538247498 0.000000000 0.000000000 -964.538247498 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198565E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198565E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481822E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481822E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948572E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948572E-02 :DEN : DENSITY INTEGRAL = -6463.75992462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60170 v5,v5c,v5x -0.72011 -0.11840 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401559 -3.6401559 -3.6333785 -3.6333785 -3.6278027 :EIG00006: -3.6263119 -2.1735476 -2.1733973 -2.1729970 -2.1729970 :EIG00011: -2.1729286 -2.1729286 -2.1723825 -2.1723544 -2.1718730 :EIG00016: -2.1718114 -1.8278553 -0.6218259 -0.6100796 -0.6100796 :EIG00021: -0.4977556 -0.3871204 0.0138481 0.0575821 0.0908757 :EIG00026: 0.0908757 0.1033320 0.1876074 0.1876074 0.2279602 :EIG00031: 0.2507859 0.2596712 0.3046013 0.3358468 0.3358468 :EIG00036: 0.5063250 0.5571520 0.5571520 0.6214838 0.6780076 :EIG00041: 0.7196301 0.7768413 0.7860321 0.8964705 0.8964705 :EIG00046: 0.9782743 1.0164514 1.1124301 1.1124301 1.1410037 :EIG00051: 1.1766114 1.1766114 1.2379784 1.2586735 1.3678328 :EIG00056: 1.3678328 1.3715290 1.3807280 1.4343733 1.6628192 :EIG00061: 1.6969802 1.7313972 1.7445808 1.7445808 1.8019218 :EIG00066: 1.8019218 1.8131061 1.8489318 1.9446251 1.9446251 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981266 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2714 1.1739 1.2084 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1101 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.860176 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769562 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949673 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6161 0.0020 -0.3913 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086241 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06050901 1 5 9.29714480 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422349 0.02238850 0.00159000 0.00171119 0.01236747 0.02238850 1.21939825 0.00059905 0.00129966 0.00092714 0.00159000 0.00059905 1.19781489 -0.00151846 0.03268958 0.00171119 0.00129966 -0.00151846 1.18269518 0.03262647 0.01236747 0.00092714 0.03268958 0.03262647 1.16637720 :NCOR 6.06052053 2 5 9.29715995 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421473 -0.02235126 0.00171657 -0.00159443 0.01236703 -0.02235126 1.21940125 -0.00130345 0.00060638 -0.00092760 0.00171657 -0.00130345 1.18280521 0.00151866 0.03264097 -0.00159443 0.00060638 0.00151866 1.19772111 -0.03270328 0.01236703 -0.00092760 0.03264097 -0.03270328 1.16637823 # Ratio to renormalize= 1.000000032637 rho-rho_expected=-0.000002186656 :SUM : SUM OF EIGENVALUES = -92.023607227 :XSUM : SUM OF EIGENVALUES = -92.028034419 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544546756 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981942084 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590639090 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863871799 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.369812054 # Tr(Sigma*G)/2= 69.8553436922 # Tr(Sigma*G)/2-Phidc= -70.5144683622 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3853887404 # Tr(log(-Gimp))= -27.0047741235 # Eimpurity= -94.2329136022 69.8553436922 :XEORB -4.73223920339 :EORB -10.3654365724 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536261239 Ry :2S 001: 2S -59.469989156 Ry :2PP001: 2P* -51.171237169 Ry :2P 001: 2P -50.253895962 Ry :3S 001: 3S -6.129387968 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.899254151 0.000000000 0.000000000 739.899254151 :1S 002: 1S -860.276477765 Ry :2S 002: 2S -108.409514992 Ry :2PP002: 2P* -96.766010765 Ry :2P 002: 2P -94.078735435 Ry :3S 002: 3S -13.166639360 Ry :3PP002: 3P* -9.255628928 Ry :3P 002: 3P -8.886589800 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071037529 Ry :2S 003: 2S -25.192676036 Ry :2PP003: 2P* -19.947921481 Ry :2P 003: 2P -19.735350662 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520400 0.000000 14883.363204 14889.883605 :RTO002: 2 39.812756 0.000000 34991.543519 35031.356275 :RTO003: 3 46.725555 0.000000 5093.991502 5140.717057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741735 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803639 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687041 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241226 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803605 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687012 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241119 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000738 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000116 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000062 :DIS : CHARGE DISTANCE ( 0.0000738 for atom 1 spin 1) 0.0000354 :BIG check (qbig,qrms,qtot) 0.246D-04 0.334D-04 0.354D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.269999792157667E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19169 DISTAN 0.103D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.435D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.436D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.148D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 4/8 RESCALE 4.364 RED 0.336 PRED 0.347 NEXT 0.868 :INFO : DMIXM and Projections 0.115D+00 0.868D+00 :DIRP : |BROYD|= 0.462D-04 |PRATT|= 0.303D-04 ANGLE= 14.9 DEGREES :DIRB : |BROYD|= 0.162D-03 |PRATT|= 0.106D-03 ANGLE= 24.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803622 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687005 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72446487 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.639 0.000 0.000 -224.639 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.639 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.638993347 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE947:947. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.78739 *10**21 V / m**2 V20 TOT/SRF= 0.68190 -0.04374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39369 0.00000 0.00000 -0.39369 0.00000 0.00000 0.00000 -0.39369 0.00000 0.00000 -0.39369 0.00000 0.00000 0.00000 0.78739 0.00000 0.00000 0.78739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92974 *10**21 V / m**2 V20 TOT/SRF= -1.67120 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96487 0.00000 0.00000 0.96487 0.00000 0.00000 0.00000 0.96487 0.00000 0.00000 0.96487 0.00000 0.00000 0.00000 -1.92974 0.00000 0.00000 -1.92974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12509 *10**21 V / m**2 V20 TOT/SRF= -0.97435 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56254 0.00000 0.00000 0.56254 0.00000 0.00000 0.00000 0.56254 0.00000 0.00000 0.56254 0.00000 0.00000 0.00000 -1.12509 0.00000 0.00000 -1.12509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.791768809 0.000000000 0.000000000 -964.791768809 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198821E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198821E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482036E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482036E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948571E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948571E-02 :DEN : DENSITY INTEGRAL = -6463.75987570 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72010 -0.11840 -0.60170 v5,v5c,v5x -0.72010 -0.11840 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401597 -3.6401597 -3.6333823 -3.6333823 -3.6278056 :EIG00006: -3.6263149 -2.1735483 -2.1733980 -2.1729975 -2.1729975 :EIG00011: -2.1729291 -2.1729291 -2.1723833 -2.1723551 -2.1718735 :EIG00016: -2.1718119 -1.8278496 -0.6218211 -0.6100739 -0.6100739 :EIG00021: -0.4977590 -0.3871226 0.0138466 0.0575785 0.0908720 :EIG00026: 0.0908720 0.1033271 0.1876038 0.1876038 0.2279568 :EIG00031: 0.2507850 0.2596670 0.3045969 0.3358435 0.3358435 :EIG00036: 0.5063245 0.5571511 0.5571511 0.6214832 0.6780106 :EIG00041: 0.7196272 0.7768385 0.7860341 0.8964709 0.8964709 :EIG00046: 0.9782748 1.0164569 1.1124313 1.1124313 1.1410047 :EIG00051: 1.1766115 1.1766115 1.2379782 1.2586751 1.3678322 :EIG00056: 1.3678322 1.3715292 1.3807263 1.4343708 1.6628173 :EIG00061: 1.6969774 1.7314008 1.7445799 1.7445799 1.8019216 :EIG00066: 1.8019216 1.8131069 1.8489329 1.9446259 1.9446259 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2714 1.1739 1.2084 2.3953 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1101 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.860358 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769555 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949398 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3913 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086171 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06052471 1 5 9.29716931 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422381 0.02238855 0.00159037 0.00171232 0.01236702 0.02238855 1.21939959 0.00059909 0.00129968 0.00092712 0.00159037 0.00059909 1.19781865 -0.00151837 0.03269030 0.00171232 0.00129968 -0.00151837 1.18269939 0.03262570 0.01236702 0.00092712 0.03269030 0.03262570 1.16638327 :NCOR 6.06053623 2 5 9.29718445 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421505 -0.02235131 0.00171770 -0.00159479 0.01236658 -0.02235131 1.21940259 -0.00130347 0.00060641 -0.00092757 0.00171770 -0.00130347 1.18280943 0.00151857 0.03264020 -0.00159479 0.00060641 0.00151857 1.19772486 -0.03270400 0.01236658 -0.00092757 0.03264020 -0.03270400 1.16638430 # Ratio to renormalize= 1.000000032378 rho-rho_expected=-0.000002169328 :SUM : SUM OF EIGENVALUES = -92.023706023 :XSUM : SUM OF EIGENVALUES = -92.028133308 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544626542 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982033293 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590726557 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863965447 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.369812054 # Tr(Sigma*G)/2= 69.8553436922 # Tr(Sigma*G)/2-Phidc= -70.5144683622 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3853887404 # Tr(log(-Gimp))= -27.0047741235 # Eimpurity= -94.2329136022 69.8553436922 :XEORB -4.73223920339 :EORB -10.3654365724 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536260541 Ry :2S 001: 2S -59.469989930 Ry :2PP001: 2P* -51.171237720 Ry :2P 001: 2P -50.253896533 Ry :3S 001: 3S -6.129391325 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.037128731 0.000000000 0.000000000 740.037128731 :1S 002: 1S -860.276477236 Ry :2S 002: 2S -108.409514631 Ry :2PP002: 2P* -96.766010364 Ry :2P 002: 2P -94.078735039 Ry :3S 002: 3S -13.166639885 Ry :3PP002: 3P* -9.255629467 Ry :3P 002: 3P -8.886590360 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071031112 Ry :2S 003: 2S -25.192669814 Ry :2PP003: 2P* -19.947915235 Ry :2P 003: 2P -19.735344418 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520432 0.000000 14883.363141 14889.883573 :RTO002: 2 39.812787 0.000000 34991.543491 35031.356278 :RTO003: 3 46.725534 0.000000 5093.991499 5140.717033 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741462 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803865 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686972 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803622 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687005 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000068 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000023 :DIS : CHARGE DISTANCE ( 0.0000789 for atom 1 spin 1) 0.0000347 :BIG check (qbig,qrms,qtot) 0.263D-04 0.354D-04 0.347D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.894683874988973E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19168 DISTAN 0.760D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.387D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.433D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.131D+00 0.200D+00 0.381D+00 0.131D+00 :DIRM : MEMORY 5/8 RESCALE 4.334 RED 0.879 PRED 0.868 NEXT 0.262 :INFO : DMIXM and Projections 0.131D+00 0.262D+00 :DIRP : |BROYD|= 0.155D-03 |PRATT|= 0.254D-04 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.583D-03 |PRATT|= 0.106D-03 ANGLE= 28.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.131 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777364 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686955 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72447291 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.755 0.000 0.000 -224.755 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.755 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.754640078 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE948:948. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.78780 *10**21 V / m**2 V20 TOT/SRF= 0.68226 -0.04376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39390 0.00000 0.00000 -0.39390 0.00000 0.00000 0.00000 -0.39390 0.00000 0.00000 -0.39390 0.00000 0.00000 0.00000 0.78780 0.00000 0.00000 0.78780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93076 *10**21 V / m**2 V20 TOT/SRF= -1.67209 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96538 0.00000 0.00000 0.96538 0.00000 0.00000 0.00000 0.96538 0.00000 0.00000 0.96538 0.00000 0.00000 0.00000 -1.93076 0.00000 0.00000 -1.93076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12553 *10**21 V / m**2 V20 TOT/SRF= -0.97474 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56277 0.00000 0.00000 0.56277 0.00000 0.00000 0.00000 0.56277 0.00000 0.00000 0.56277 0.00000 0.00000 0.00000 -1.12553 0.00000 0.00000 -1.12553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.433290396 0.000000000 0.000000000 -965.433290396 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199721E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199721E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482790E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482790E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948559E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948559E-02 :DEN : DENSITY INTEGRAL = -6463.76039089 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60171 v5,v5c,v5x -0.72009 -0.11838 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84059 -0.69985 v5,v5c,v5x -1.54045 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401564 -3.6401564 -3.6333789 -3.6333789 -3.6277994 :EIG00006: -3.6263086 -2.1735512 -2.1734009 -2.1730000 -2.1730000 :EIG00011: -2.1729316 -2.1729316 -2.1723862 -2.1723580 -2.1718760 :EIG00016: -2.1718144 -1.8278381 -0.6218114 -0.6100620 -0.6100620 :EIG00021: -0.4977667 -0.3871279 0.0138461 0.0575757 0.0908705 :EIG00026: 0.0908705 0.1033242 0.1876025 0.1876025 0.2279589 :EIG00031: 0.2507897 0.2596678 0.3045974 0.3358400 0.3358400 :EIG00036: 0.5063251 0.5571518 0.5571518 0.6214814 0.6780168 :EIG00041: 0.7196230 0.7768350 0.7860385 0.8964718 0.8964718 :EIG00046: 0.9782764 1.0164683 1.1124338 1.1124338 1.1410070 :EIG00051: 1.1766117 1.1766117 1.2379779 1.2586787 1.3678320 :EIG00056: 1.3678320 1.3715303 1.3807220 1.4343666 1.6628127 :EIG00061: 1.6969714 1.7314086 1.7445781 1.7445781 1.8019210 :EIG00066: 1.8019210 1.8131088 1.8489355 1.9446276 1.9446276 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981269 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2713 1.1739 1.2084 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1101 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.861227 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769566 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.948924 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3913 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085999 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06049173 1 5 9.29711916 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421248 0.02238867 0.00159102 0.00171376 0.01236659 0.02238867 1.21939667 0.00059918 0.00129963 0.00092704 0.00159102 0.00059918 1.19780658 -0.00151803 0.03269100 0.00171376 0.00129963 -0.00151803 1.18268911 0.03262489 0.01236659 0.00092704 0.03269100 0.03262489 1.16638690 :NCOR 6.06050325 2 5 9.29713429 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29420371 -0.02235143 0.00171914 -0.00159544 0.01236615 -0.02235143 1.21939967 -0.00130342 0.00060650 -0.00092750 0.00171914 -0.00130342 1.18279915 0.00151823 0.03263938 -0.00159544 0.00060650 0.00151823 1.19771279 -0.03270470 0.01236615 -0.00092750 0.03263938 -0.03270470 1.16638793 # Ratio to renormalize= 1.000000032586 rho-rho_expected=-0.000002183279 :SUM : SUM OF EIGENVALUES = -92.023670319 :XSUM : SUM OF EIGENVALUES = -92.028097712 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544590050 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982019654 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590668108 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863930033 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.369812054 # Tr(Sigma*G)/2= 69.8553436922 # Tr(Sigma*G)/2-Phidc= -70.5144683622 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3853887404 # Tr(log(-Gimp))= -27.0047741235 # Eimpurity= -94.2329136022 69.8553436922 :XEORB -4.73223920339 :EORB -10.3654365724 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536237432 Ry :2S 001: 2S -59.469972314 Ry :2PP001: 2P* -51.171219227 Ry :2P 001: 2P -50.253878120 Ry :3S 001: 3S -6.129386173 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.381252846 0.000000000 0.000000000 740.381252846 :1S 002: 1S -860.276477280 Ry :2S 002: 2S -108.409514881 Ry :2PP002: 2P* -96.766010540 Ry :2P 002: 2P -94.078735225 Ry :3S 002: 3S -13.166642329 Ry :3PP002: 3P* -9.255631954 Ry :3P 002: 3P -8.886592900 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071018325 Ry :2S 003: 2S -25.192657225 Ry :2PP003: 2P* -19.947902619 Ry :2P 003: 2P -19.735331804 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520491 0.000000 14883.362841 14889.883332 :RTO002: 2 39.812903 0.000000 34991.543423 35031.356326 :RTO003: 3 46.725502 0.000000 5093.991496 5140.716998 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741674 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803671 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687087 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777364 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686955 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000200 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000092 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000053 :DIS : CHARGE DISTANCE ( 0.0000200 for atom 1 spin 1) 0.0000128 :BIG check (qbig,qrms,qtot) 0.666D-05 0.999D-05 0.128D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.328062328586854E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19167 DISTAN 0.258D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.103D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.422D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.262D+00 0.200D+00 0.175D+00 0.175D+00 :DIRM : MEMORY 6/8 RESCALE 4.225 RED 0.269 PRED 0.262 NEXT 0.573 :INFO : DMIXM and Projections 0.175D+00 0.573D+00 :DIRP : |BROYD|= 0.154D-04 |PRATT|= 0.112D-04 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.498D-04 |PRATT|= 0.380D-04 ANGLE= 35.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.175 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803772 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686980 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241163 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72446458 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.052 0.000 0.000 -225.052 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.052 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.052037550 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE949:949. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.78733 *10**21 V / m**2 V20 TOT/SRF= 0.68185 -0.04376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39366 0.00000 0.00000 -0.39366 0.00000 0.00000 0.00000 -0.39366 0.00000 0.00000 -0.39366 0.00000 0.00000 0.00000 0.78733 0.00000 0.00000 0.78733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93072 *10**21 V / m**2 V20 TOT/SRF= -1.67205 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96536 0.00000 0.00000 0.96536 0.00000 0.00000 0.00000 0.96536 0.00000 0.00000 0.96536 0.00000 0.00000 0.00000 -1.93072 0.00000 0.00000 -1.93072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12553 *10**21 V / m**2 V20 TOT/SRF= -0.97474 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56277 0.00000 0.00000 0.56277 0.00000 0.00000 0.00000 0.56277 0.00000 0.00000 0.56277 0.00000 0.00000 0.00000 -1.12553 0.00000 0.00000 -1.12553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.352705044 0.000000000 0.000000000 -965.352705044 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199792E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199792E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482811E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482811E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948554E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948554E-02 :DEN : DENSITY INTEGRAL = -6463.76048583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60171 v5,v5c,v5x -0.72009 -0.11838 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84059 -0.69985 v5,v5c,v5x -1.54045 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401565 -3.6401565 -3.6333790 -3.6333790 -3.6277975 :EIG00006: -3.6263067 -2.1735492 -2.1733989 -2.1729981 -2.1729981 :EIG00011: -2.1729297 -2.1729297 -2.1723842 -2.1723560 -2.1718741 :EIG00016: -2.1718125 -1.8278406 -0.6218134 -0.6100645 -0.6100645 :EIG00021: -0.4977652 -0.3871265 0.0138466 0.0575760 0.0908719 :EIG00026: 0.0908719 0.1033243 0.1876038 0.1876038 0.2279603 :EIG00031: 0.2507903 0.2596677 0.3045971 0.3358412 0.3358412 :EIG00036: 0.5063254 0.5571527 0.5571527 0.6214817 0.6780160 :EIG00041: 0.7196236 0.7768362 0.7860378 0.8964714 0.8964714 :EIG00046: 0.9782766 1.0164662 1.1124333 1.1124333 1.1410068 :EIG00051: 1.1766117 1.1766117 1.2379778 1.2586781 1.3678321 :EIG00056: 1.3678321 1.3715303 1.3807230 1.4343674 1.6628133 :EIG00061: 1.6969719 1.7314073 1.7445784 1.7445784 1.8019210 :EIG00066: 1.8019210 1.8131086 1.8489351 1.9446274 1.9446274 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2713 1.1739 1.2084 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1101 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.861816 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.948997 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3913 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086021 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06049168 1 5 9.29711938 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29420795 0.02238886 0.00159108 0.00171387 0.01236667 0.02238886 1.21940090 0.00059917 0.00129962 0.00092704 0.00159108 0.00059917 1.19780349 -0.00151828 0.03269077 0.00171387 0.00129962 -0.00151828 1.18268631 0.03262475 0.01236667 0.00092704 0.03269077 0.03262475 1.16639303 :NCOR 6.06050319 2 5 9.29713451 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29419919 -0.02235161 0.00171925 -0.00159550 0.01236623 -0.02235161 1.21940390 -0.00130341 0.00060650 -0.00092750 0.00171925 -0.00130341 1.18279635 0.00151848 0.03263925 -0.00159550 0.00060650 0.00151848 1.19770970 -0.03270447 0.01236623 -0.00092750 0.03263925 -0.03270447 1.16639406 # Ratio to renormalize= 1.000000032346 rho-rho_expected=-0.000002167215 :SUM : SUM OF EIGENVALUES = -92.023617622 :XSUM : SUM OF EIGENVALUES = -92.028044997 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544538890 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981965281 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590618607 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863878971 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.369812054 # Tr(Sigma*G)/2= 69.8553436922 # Tr(Sigma*G)/2-Phidc= -70.5144683622 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3853887404 # Tr(log(-Gimp))= -27.0047741235 # Eimpurity= -94.2329136022 69.8553436922 :XEORB -4.73223920339 :EORB -10.3654365724 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536236440 Ry :2S 001: 2S -59.469971837 Ry :2PP001: 2P* -51.171218686 Ry :2P 001: 2P -50.253877585 Ry :3S 001: 3S -6.129385646 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.332828056 0.000000000 0.000000000 740.332828056 :1S 002: 1S -860.276475813 Ry :2S 002: 2S -108.409513321 Ry :2PP002: 2P* -96.766009007 Ry :2P 002: 2P -94.078733689 Ry :3S 002: 3S -13.166640337 Ry :3PP002: 3P* -9.255629968 Ry :3P 002: 3P -8.886590909 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071022016 Ry :2S 003: 2S -25.192660494 Ry :2PP003: 2P* -19.947905937 Ry :2P 003: 2P -19.735335118 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520485 0.000000 14883.362842 14889.883327 :RTO002: 2 39.812864 0.000000 34991.543432 35031.356296 :RTO003: 3 46.725514 0.000000 5093.991501 5140.717015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803654 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687068 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803772 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686980 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241163 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000171 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000065 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000020 :DIS : CHARGE DISTANCE ( 0.0000171 for atom 1 spin 1) 0.0000098 :BIG check (qbig,qrms,qtot) 0.569D-05 0.819D-05 0.982D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.190037721790632E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19167 DISTAN 0.154D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.735D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.420D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.247D+00 0.200D+00 0.428D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.203 RED 0.707 PRED 0.573 NEXT 0.234 :INFO : DMIXM and Projections 0.200D+00 0.234D+00 :DIRP : |BROYD|= 0.164D-04 |PRATT|= 0.761D-05 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.495D-04 |PRATT|= 0.308D-04 ANGLE= 35.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777321 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803753 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687009 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241155 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72446384 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.020 0.000 0.000 -225.020 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.020 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.019876988 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE950:950. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.78689 *10**21 V / m**2 V20 TOT/SRF= 0.68146 -0.04376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39344 0.00000 0.00000 -0.39344 0.00000 0.00000 0.00000 -0.39344 0.00000 0.00000 -0.39344 0.00000 0.00000 0.00000 0.78689 0.00000 0.00000 0.78689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93065 *10**21 V / m**2 V20 TOT/SRF= -1.67200 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96533 0.00000 0.00000 0.96533 0.00000 0.00000 0.00000 0.96533 0.00000 0.00000 0.96533 0.00000 0.00000 0.00000 -1.93065 0.00000 0.00000 -1.93065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12552 *10**21 V / m**2 V20 TOT/SRF= -0.97473 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56276 0.00000 0.00000 0.56276 0.00000 0.00000 0.00000 0.56276 0.00000 0.00000 0.56276 0.00000 0.00000 0.00000 -1.12552 0.00000 0.00000 -1.12552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.269457847 0.000000000 0.000000000 -965.269457847 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199859E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199859E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482815E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482815E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948550E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948550E-02 :DEN : DENSITY INTEGRAL = -6463.76049354 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60171 v5,v5c,v5x -0.72009 -0.11838 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84059 -0.69985 v5,v5c,v5x -1.54045 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 145 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401581 -3.6401581 -3.6333806 -3.6333806 -3.6277973 :EIG00006: -3.6263065 -2.1735472 -2.1733969 -2.1729963 -2.1729963 :EIG00011: -2.1729279 -2.1729279 -2.1723822 -2.1723541 -2.1718724 :EIG00016: -2.1718108 -1.8278425 -0.6218149 -0.6100665 -0.6100665 :EIG00021: -0.4977639 -0.3871253 0.0138467 0.0575755 0.0908722 :EIG00026: 0.0908722 0.1033231 0.1876041 0.1876041 0.2279604 :EIG00031: 0.2507901 0.2596662 0.3045954 0.3358418 0.3358418 :EIG00036: 0.5063254 0.5571531 0.5571531 0.6214821 0.6780154 :EIG00041: 0.7196238 0.7768369 0.7860371 0.8964710 0.8964710 :EIG00046: 0.9782767 1.0164645 1.1124329 1.1124329 1.1410066 :EIG00051: 1.1766117 1.1766117 1.2379777 1.2586776 1.3678321 :EIG00056: 1.3678321 1.3715301 1.3807239 1.4343679 1.6628138 :EIG00061: 1.6969722 1.7314063 1.7445788 1.7445788 1.8019210 :EIG00066: 1.8019210 1.8131085 1.8489348 1.9446273 1.9446273 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41757 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981391 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0490 0.0291 2.1339 4.3369 0.0000 1.2710 1.1749 1.2087 2.3944 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1101 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.923587 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769428 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5391 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.939875 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1133 0.0565 0.1851 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085991 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06055707 1 5 9.28749492 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29381198 0.02244008 0.00163250 0.00177851 0.01236838 0.02244008 1.21980195 0.00060563 0.00129961 0.00092929 0.00163250 0.00060563 1.19718432 -0.00153951 0.03272278 0.00177851 0.00129961 -0.00153951 1.18239580 0.03260225 0.01236838 0.00092929 0.03272278 0.03260225 1.16736301 :NCOR 6.06062698 2 5 9.28760325 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29383703 -0.02240325 0.00177523 -0.00163128 0.01237195 -0.02240325 1.21980203 -0.00130536 0.00060884 -0.00092684 0.00177523 -0.00130536 1.18218627 0.00153785 0.03260759 -0.00163128 0.00060884 0.00153785 1.19743184 -0.03273462 0.01237195 -0.00092684 0.03260759 -0.03273462 1.16736982 # Ratio to renormalize= 1.000000032292 rho-rho_expected=-0.000002163585 :SUM : SUM OF EIGENVALUES = -92.024075331 :XSUM : SUM OF EIGENVALUES = -92.028488578 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544759245 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982593449 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590654373 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863765394 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.360659752 # Tr(Sigma*G)/2= 69.8453959597 # Tr(Sigma*G)/2-Phidc= -70.5152637921 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3923776328 # Tr(log(-Gimp))= -26.953522028 # Eimpurity= -94.2097897208 69.8453959597 :XEORB -4.73275287755 :EORB -10.3655534985 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536237395 Ry :2S 001: 2S -59.469973318 Ry :2PP001: 2P* -51.171220104 Ry :2P 001: 2P -50.253879008 Ry :3S 001: 3S -6.129386794 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.282441918 0.000000000 0.000000000 740.282441918 :1S 002: 1S -860.276474856 Ry :2S 002: 2S -108.409512210 Ry :2PP002: 2P* -96.766007939 Ry :2P 002: 2P -94.078732615 Ry :3S 002: 3S -13.166638491 Ry :3PP002: 3P* -9.255628124 Ry :3P 002: 3P -8.886589055 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071024907 Ry :2S 003: 2S -25.192663066 Ry :2PP003: 2P* -19.947908544 Ry :2P 003: 2P -19.735337724 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520383 0.000000 14883.362850 14889.883233 :RTO002: 2 39.812255 0.000000 34991.543450 35031.355705 :RTO003: 3 46.725502 0.000000 5093.991506 5140.717007 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741987 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804890 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685700 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803753 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687009 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241155 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000852 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000011 :DIS : CHARGE DISTANCE ( 0.0000852 for atom 2 spin 1) 0.0000649 :BIG check (qbig,qrms,qtot) 0.284D-04 0.512D-04 0.649D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.759498462902792E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19167 DISTAN 0.274D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.171D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777329 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686976 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241155 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72505341 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.987 0.000 0.000 -224.987 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.987 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.987015929 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE951:951. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.78843 *10**21 V / m**2 V20 TOT/SRF= 0.68280 -0.04375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39421 0.00000 0.00000 -0.39421 0.00000 0.00000 0.00000 -0.39421 0.00000 0.00000 -0.39421 0.00000 0.00000 0.00000 0.78843 0.00000 0.00000 0.78843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93043 *10**21 V / m**2 V20 TOT/SRF= -1.67180 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96521 0.00000 0.00000 0.96521 0.00000 0.00000 0.00000 0.96521 0.00000 0.00000 0.96521 0.00000 0.00000 0.00000 -1.93043 0.00000 0.00000 -1.93043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12552 *10**21 V / m**2 V20 TOT/SRF= -0.97473 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56276 0.00000 0.00000 0.56276 0.00000 0.00000 0.00000 0.56276 0.00000 0.00000 0.56276 0.00000 0.00000 0.00000 -1.12552 0.00000 0.00000 -1.12552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.204842981 0.000000000 0.000000000 -965.204842981 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199828E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199828E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482859E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482859E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948541E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948541E-02 :DEN : DENSITY INTEGRAL = -6463.76049938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72009 -0.11839 -0.60171 v5,v5c,v5x -0.72009 -0.11839 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401526 -3.6401526 -3.6333751 -3.6333751 -3.6277979 :EIG00006: -3.6263072 -2.1735492 -2.1733989 -2.1729983 -2.1729983 :EIG00011: -2.1729299 -2.1729299 -2.1723842 -2.1723560 -2.1718744 :EIG00016: -2.1718128 -1.8278443 -0.6218165 -0.6100683 -0.6100683 :EIG00021: -0.4977631 -0.3871253 0.0138472 0.0575794 0.0908738 :EIG00026: 0.0908738 0.1033290 0.1876057 0.1876057 0.2279611 :EIG00031: 0.2507899 0.2596724 0.3046017 0.3358432 0.3358432 :EIG00036: 0.5063258 0.5571529 0.5571529 0.6214819 0.6780138 :EIG00041: 0.7196258 0.7768374 0.7860362 0.8964713 0.8964713 :EIG00046: 0.9782758 1.0164626 1.1124325 1.1124325 1.1410060 :EIG00051: 1.1766117 1.1766117 1.2379781 1.2586768 1.3678324 :EIG00056: 1.3678324 1.3715300 1.3807240 1.4343692 1.6628137 :EIG00061: 1.6969734 1.7314047 1.7445787 1.7445787 1.8019212 :EIG00066: 1.8019212 1.8131078 1.8489342 1.9446269 1.9446269 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41757 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0490 0.0291 2.1339 4.3369 0.0000 1.2710 1.1748 1.2087 2.3944 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1101 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.921789 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769439 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5391 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.940072 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724117 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1133 0.0565 0.1851 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086015 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06053697 1 5 9.28746266 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29382456 0.02243956 0.00163186 0.00177675 0.01236873 0.02243956 1.21978972 0.00060559 0.00129964 0.00092933 0.00163186 0.00060559 1.19718698 -0.00153911 0.03272246 0.00177675 0.00129964 -0.00153911 1.18239722 0.03260364 0.01236873 0.00092933 0.03272246 0.03260364 1.16733848 :NCOR 6.06060688 2 5 9.28757099 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29384961 -0.02240273 0.00177346 -0.00163064 0.01237230 -0.02240273 1.21978979 -0.00130538 0.00060880 -0.00092688 0.00177346 -0.00130538 1.18218769 0.00153746 0.03260898 -0.00163064 0.00060880 0.00153746 1.19743450 -0.03273429 0.01237230 -0.00092688 0.03260898 -0.03273429 1.16734529 # Ratio to renormalize= 1.000000032661 rho-rho_expected=-0.000002188254 :SUM : SUM OF EIGENVALUES = -92.024032789 :XSUM : SUM OF EIGENVALUES = -92.028445982 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544734478 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982563927 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590616533 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863725271 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.360659752 # Tr(Sigma*G)/2= 69.8453959597 # Tr(Sigma*G)/2-Phidc= -70.5152637921 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3923776328 # Tr(log(-Gimp))= -26.953522028 # Eimpurity= -94.2097897208 69.8453959597 :XEORB -4.73275287755 :EORB -10.3655534985 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536234519 Ry :2S 001: 2S -59.469970340 Ry :2PP001: 2P* -51.171217149 Ry :2P 001: 2P -50.253876051 Ry :3S 001: 3S -6.129383288 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.246656482 0.000000000 0.000000000 740.246656482 :1S 002: 1S -860.276477565 Ry :2S 002: 2S -108.409514661 Ry :2PP002: 2P* -96.766010429 Ry :2P 002: 2P -94.078735100 Ry :3S 002: 3S -13.166640552 Ry :3PP002: 3P* -9.255630175 Ry :3P 002: 3P -8.886591096 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071026730 Ry :2S 003: 2S -25.192664882 Ry :2PP003: 2P* -19.947910361 Ry :2P 003: 2P -19.735339541 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520363 0.000000 14883.362859 14889.883221 :RTO002: 2 39.812285 0.000000 34991.543466 35031.355750 :RTO003: 3 46.725508 0.000000 5093.991506 5140.717014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742228 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804651 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685810 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241171 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777329 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686976 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241155 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000848 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000756 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000009 :DIS : CHARGE DISTANCE ( 0.0000848 for atom 1 spin 1) 0.0000643 :BIG check (qbig,qrms,qtot) 0.283D-04 0.508D-04 0.643D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.266280081185278E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19167 DISTAN 0.255D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.163D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.467D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.263D-01 0.200D+00 0.133D+00 0.263D-01 :DIRM : MEMORY 1/8 RESCALE 4.667 RED 0.949 PRED 1.000 NEXT 0.754 :INFO : DMIXM and Projections 0.263D-01 0.754D+00 :DIRP : |BROYD|= 0.164D-03 |PRATT|= 0.184D-04 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 0.790D-03 |PRATT|= 0.888D-04 ANGLE= 0.2 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803983 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686704 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241159 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72504523 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.958 0.000 0.000 -224.958 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.958 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.958186499 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE952:952. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.80206 *10**21 V / m**2 V20 TOT/SRF= 0.69460 -0.04368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40103 0.00000 0.00000 -0.40103 0.00000 0.00000 0.00000 -0.40103 0.00000 0.00000 -0.40103 0.00000 0.00000 0.00000 0.80206 0.00000 0.00000 0.80206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92838 *10**21 V / m**2 V20 TOT/SRF= -1.67003 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96419 0.00000 0.00000 0.96419 0.00000 0.00000 0.00000 0.96419 0.00000 0.00000 0.96419 0.00000 0.00000 0.00000 -1.92838 0.00000 0.00000 -1.92838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12552 *10**21 V / m**2 V20 TOT/SRF= -0.97473 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56276 0.00000 0.00000 0.56276 0.00000 0.00000 0.00000 0.56276 0.00000 0.00000 0.56276 0.00000 0.00000 0.00000 -1.12552 0.00000 0.00000 -1.12552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.704364179 0.000000000 0.000000000 -964.704364179 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199541E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199541E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483244E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483244E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948462E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948462E-02 :DEN : DENSITY INTEGRAL = -6463.76018351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60171 v5,v5c,v5x -0.72011 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 136 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 131 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 170 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401118 -3.6401118 -3.6333343 -3.6333343 -3.6278124 :EIG00006: -3.6263217 -2.1735655 -2.1734152 -2.1730148 -2.1730148 :EIG00011: -2.1729464 -2.1729464 -2.1724004 -2.1723722 -2.1718910 :EIG00016: -2.1718294 -1.8278577 -0.6218287 -0.6100822 -0.6100822 :EIG00021: -0.4977577 -0.3871255 0.0138498 0.0576087 0.0908827 :EIG00026: 0.0908827 0.1033735 0.1876144 0.1876144 0.2279598 :EIG00031: 0.2507838 0.2597193 0.3046489 0.3358522 0.3358522 :EIG00036: 0.5063285 0.5571491 0.5571491 0.6214807 0.6780010 :EIG00041: 0.7196403 0.7768397 0.7860284 0.8964735 0.8964735 :EIG00046: 0.9782681 1.0164478 1.1124292 1.1124292 1.1410015 :EIG00051: 1.1766116 1.1766116 1.2379809 1.2586698 1.3678343 :EIG00056: 1.3678343 1.3715287 1.3807240 1.4343783 1.6628126 :EIG00061: 1.6969823 1.7313925 1.7445780 1.7445780 1.8019228 :EIG00066: 1.8019228 1.8131023 1.8489294 1.9446232 1.9446232 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981207 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2711 1.1746 1.2086 2.3944 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.905757 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.941620 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724128 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1851 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086204 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06040688 1 5 9.28725090 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29394285 0.02243494 0.00162646 0.00176225 0.01237131 0.02243494 1.21968634 0.00060529 0.00129989 0.00092969 0.00162646 0.00060529 1.19722402 -0.00153563 0.03272046 0.00176225 0.00129989 -0.00153563 1.18242309 0.03261506 0.01237131 0.00092969 0.03272046 0.03261506 1.16713059 :NCOR 6.06047682 2 5 9.28735927 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29396790 -0.02239811 0.00175897 -0.00162524 0.01237487 -0.02239811 1.21968641 -0.00130564 0.00060850 -0.00092724 0.00175897 -0.00130564 1.18221356 0.00153398 0.03262039 -0.00162524 0.00060850 0.00153398 1.19747156 -0.03273230 0.01237487 -0.00092724 0.03262039 -0.03273230 1.16713740 # Ratio to renormalize= 1.000000032362 rho-rho_expected=-0.000002168282 :SUM : SUM OF EIGENVALUES = -92.023841138 :XSUM : SUM OF EIGENVALUES = -92.028254036 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544666904 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982460340 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590460600 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863546043 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.360659752 # Tr(Sigma*G)/2= 69.8453959597 # Tr(Sigma*G)/2-Phidc= -70.5152637921 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3923776328 # Tr(log(-Gimp))= -26.953522028 # Eimpurity= -94.2097897208 69.8453959597 :XEORB -4.73275287755 :EORB -10.3655534985 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536221474 Ry :2S 001: 2S -59.469956038 Ry :2PP001: 2P* -51.171203147 Ry :2P 001: 2P -50.253862019 Ry :3S 001: 3S -6.129361264 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.969653366 0.000000000 0.000000000 739.969653366 :1S 002: 1S -860.276499789 Ry :2S 002: 2S -108.409534779 Ry :2PP002: 2P* -96.766030860 Ry :2P 002: 2P -94.078755489 Ry :3S 002: 3S -13.166657642 Ry :3PP002: 3P* -9.255647191 Ry :3P 002: 3P -8.886608039 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071040115 Ry :2S 003: 2S -25.192678255 Ry :2PP003: 2P* -19.947923736 Ry :2P 003: 2P -19.735352915 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520204 0.000000 14883.363005 14889.883209 :RTO002: 2 39.812529 0.000000 34991.543589 35031.356118 :RTO003: 3 46.725550 0.000000 5093.991506 5140.717055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7743754 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803055 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686589 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241279 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803983 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686704 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241159 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001924 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000174 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000064 :DIS : CHARGE DISTANCE ( 0.0001924 for atom 1 spin 1) 0.0000852 :BIG check (qbig,qrms,qtot) 0.641D-04 0.864D-04 0.852D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.542482313699935E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19164 DISTAN 0.123D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.107D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.490D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.405D-01 0.200D+00 0.149D+00 0.405D-01 :DIRM : MEMORY 2/8 RESCALE 4.898 RED 0.651 PRED 0.754 NEXT 0.671 :INFO : DMIXM and Projections 0.405D-01 0.671D+00 :DIRP : |BROYD|= 0.982D-04 |PRATT|= 0.143D-04 ANGLE= 21.0 DEGREES :DIRB : |BROYD|= 0.499D-03 |PRATT|= 0.890D-04 ANGLE= 20.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777707 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803976 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686585 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72499190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.735 0.000 0.000 -224.735 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.735 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.734710813 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE953:953. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.81012 *10**21 V / m**2 V20 TOT/SRF= 0.70159 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40506 0.00000 0.00000 -0.40506 0.00000 0.00000 0.00000 -0.40506 0.00000 0.00000 -0.40506 0.00000 0.00000 0.00000 0.81012 0.00000 0.00000 0.81012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.92708 *10**21 V / m**2 V20 TOT/SRF= -1.66890 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96354 0.00000 0.00000 0.96354 0.00000 0.00000 0.00000 0.96354 0.00000 0.00000 0.96354 0.00000 0.00000 0.00000 -1.92708 0.00000 0.00000 -1.92708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12554 *10**21 V / m**2 V20 TOT/SRF= -0.97474 -0.03394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56277 0.00000 0.00000 0.56277 0.00000 0.00000 0.00000 0.56277 0.00000 0.00000 0.56277 0.00000 0.00000 0.00000 -1.12554 0.00000 0.00000 -1.12554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.608488559 0.000000000 0.000000000 -964.608488559 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199335E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199335E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483478E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483478E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948415E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948415E-02 :DEN : DENSITY INTEGRAL = -6463.75908170 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72011 -0.11841 -0.60171 v5,v5c,v5x -0.72011 -0.11841 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84061 -0.69985 v5,v5c,v5x -1.54046 -0.84061 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401096 -3.6401096 -3.6333322 -3.6333322 -3.6278432 :EIG00006: -3.6263525 -2.1735724 -2.1734221 -2.1730218 -2.1730218 :EIG00011: -2.1729534 -2.1729534 -2.1724073 -2.1723791 -2.1718981 :EIG00016: -2.1718365 -1.8278588 -0.6218298 -0.6100835 -0.6100835 :EIG00021: -0.4977577 -0.3871273 0.0138455 0.0576143 0.0908741 :EIG00026: 0.0908741 0.1033816 0.1876057 0.1876057 0.2279410 :EIG00031: 0.2507697 0.2597268 0.3046560 0.3358482 0.3358482 :EIG00036: 0.5063273 0.5571418 0.5571418 0.6214799 0.6779973 :EIG00041: 0.7196419 0.7768340 0.7860257 0.8964749 0.8964749 :EIG00046: 0.9782632 1.0164458 1.1124287 1.1124287 1.1410000 :EIG00051: 1.1766112 1.1766112 1.2379820 1.2586674 1.3678335 :EIG00056: 1.3678335 1.3715271 1.3807230 1.4343791 1.6628104 :EIG00061: 1.6969836 1.7313892 1.7445766 1.7445766 1.8019236 :EIG00066: 1.8019236 1.8130999 1.8489276 1.9446222 1.9446222 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2712 1.1745 1.2086 2.3945 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.895924 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769513 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.942031 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724124 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1851 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086261 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06045010 1 5 9.28731105 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29403048 0.02243230 0.00162392 0.00175663 0.01237150 0.02243230 1.21963700 0.00060511 0.00130019 0.00092988 0.00162392 0.00060511 1.19728004 -0.00153372 0.03272144 0.00175663 0.00130019 -0.00153372 1.18247198 0.03261957 0.01237150 0.00092988 0.03272144 0.03261957 1.16703060 :NCOR 6.06052004 2 5 9.28741943 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29405553 -0.02239548 0.00175336 -0.00162270 0.01237506 -0.02239548 1.21963706 -0.00130593 0.00060832 -0.00092742 0.00175336 -0.00130593 1.18226244 0.00153206 0.03262490 -0.00162270 0.00060832 0.00153206 1.19752760 -0.03273327 0.01237506 -0.00092742 0.03262490 -0.03273327 1.16703742 # Ratio to renormalize= 1.000000032663 rho-rho_expected=-0.000002188427 :SUM : SUM OF EIGENVALUES = -92.024197119 :XSUM : SUM OF EIGENVALUES = -92.028610033 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.545011892 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982800217 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590821707 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863886217 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.360659752 # Tr(Sigma*G)/2= 69.8453959597 # Tr(Sigma*G)/2-Phidc= -70.5152637921 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3923776328 # Tr(log(-Gimp))= -26.953522028 # Eimpurity= -94.2097897208 69.8453959597 :XEORB -4.73275287755 :EORB -10.3655534985 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536244423 Ry :2S 001: 2S -59.469977539 Ry :2PP001: 2P* -51.171225026 Ry :2P 001: 2P -50.253883862 Ry :3S 001: 3S -6.129370953 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.917504818 0.000000000 0.000000000 739.917504818 :1S 002: 1S -860.276508366 Ry :2S 002: 2S -108.409542616 Ry :2PP002: 2P* -96.766038792 Ry :2P 002: 2P -94.078763408 Ry :3S 002: 3S -13.166664912 Ry :3PP002: 3P* -9.255654438 Ry :3P 002: 3P -8.886615270 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071040769 Ry :2S 003: 2S -25.192679025 Ry :2PP003: 2P* -19.947924492 Ry :2P 003: 2P -19.735353673 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520164 0.000000 14883.363253 14889.883417 :RTO002: 2 39.812624 0.000000 34991.543619 35031.356244 :RTO003: 3 46.725536 0.000000 5093.991504 5140.717041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7743129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686558 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777707 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803976 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686585 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000861 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000189 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000035 :DIS : CHARGE DISTANCE ( 0.0000861 for atom 1 spin 1) 0.0000427 :BIG check (qbig,qrms,qtot) 0.287D-04 0.394D-04 0.427D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.140990588628666E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19162 DISTAN 0.792D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.531D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.488D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.810D-01 0.200D+00 0.218D+00 0.810D-01 :DIRM : MEMORY 3/8 RESCALE 4.875 RED 0.500 PRED 0.671 NEXT 0.458 :INFO : DMIXM and Projections 0.810D-01 0.458D+00 :DIRP : |BROYD|= 0.827D-04 |PRATT|= 0.184D-04 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.412D-03 |PRATT|= 0.890D-04 ANGLE= 23.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777932 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686493 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72500893 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.691 0.000 0.000 -224.691 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.691 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.690983741 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE954:954. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.81627 *10**21 V / m**2 V20 TOT/SRF= 0.70691 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40814 0.00000 0.00000 -0.40814 0.00000 0.00000 0.00000 -0.40814 0.00000 0.00000 -0.40814 0.00000 0.00000 0.00000 0.81627 0.00000 0.00000 0.81627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.92585 *10**21 V / m**2 V20 TOT/SRF= -1.66784 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96293 0.00000 0.00000 0.96293 0.00000 0.00000 0.00000 0.96293 0.00000 0.00000 0.96293 0.00000 0.00000 0.00000 -1.92585 0.00000 0.00000 -1.92585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12556 *10**21 V / m**2 V20 TOT/SRF= -0.97477 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56278 0.00000 0.00000 0.56278 0.00000 0.00000 0.00000 0.56278 0.00000 0.00000 0.56278 0.00000 0.00000 0.00000 -1.12556 0.00000 0.00000 -1.12556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.654658412 0.000000000 0.000000000 -964.654658412 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199110E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199110E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483698E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483698E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948372E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948372E-02 :DEN : DENSITY INTEGRAL = -6463.75809043 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60171 v5,v5c,v5x -0.72011 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84061 -0.69985 v5,v5c,v5x -1.54046 -0.84061 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 138 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401125 -3.6401125 -3.6333351 -3.6333351 -3.6278720 :EIG00006: -3.6263814 -2.1735773 -2.1734270 -2.1730270 -2.1730270 :EIG00011: -2.1729586 -2.1729586 -2.1724122 -2.1723840 -2.1719033 :EIG00016: -2.1718418 -1.8278569 -0.6218283 -0.6100817 -0.6100817 :EIG00021: -0.4977595 -0.3871298 0.0138406 0.0576157 0.0908639 :EIG00026: 0.0908639 0.1033835 0.1875954 0.1875954 0.2279223 :EIG00031: 0.2507567 0.2597282 0.3046571 0.3358425 0.3358425 :EIG00036: 0.5063257 0.5571351 0.5571351 0.6214791 0.6779960 :EIG00041: 0.7196412 0.7768276 0.7860245 0.8964762 0.8964762 :EIG00046: 0.9782595 1.0164471 1.1124289 1.1124289 1.1409992 :EIG00051: 1.1766108 1.1766108 1.2379826 1.2586662 1.3678324 :EIG00056: 1.3678324 1.3715260 1.3807217 1.4343784 1.6628080 :EIG00061: 1.6969829 1.7313883 1.7445750 1.7445750 1.8019241 :EIG00066: 1.8019241 1.8130985 1.8489266 1.9446218 1.9446218 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981300 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2713 1.1745 1.2085 2.3946 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1101 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.888108 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769501 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.942229 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1133 0.0565 0.1851 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086280 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06050824 1 5 9.28739573 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29410251 0.02243023 0.00162218 0.00175302 0.01237130 0.02243023 1.21959975 0.00060502 0.00130045 0.00093001 0.00162218 0.00060502 1.19733132 -0.00153223 0.03272278 0.00175302 0.00130045 -0.00153223 1.18251765 0.03262254 0.01237130 0.00093001 0.03272278 0.03262254 1.16695701 :NCOR 6.06057820 2 5 9.28750413 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29412756 -0.02239341 0.00174974 -0.00162095 0.01237485 -0.02239341 1.21959982 -0.00130620 0.00060823 -0.00092755 0.00174974 -0.00130620 1.18230810 0.00153057 0.03262787 -0.00162095 0.00060823 0.00153057 1.19757889 -0.03273462 0.01237485 -0.00092755 0.03262787 -0.03273462 1.16696383 # Ratio to renormalize= 1.000000032677 rho-rho_expected=-0.000002189342 :SUM : SUM OF EIGENVALUES = -92.024580065 :XSUM : SUM OF EIGENVALUES = -92.028993061 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.545366332 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.983157432 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591201961 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864251143 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.360659752 # Tr(Sigma*G)/2= 69.8453959597 # Tr(Sigma*G)/2-Phidc= -70.5152637921 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3923776328 # Tr(log(-Gimp))= -26.953522028 # Eimpurity= -94.2097897208 69.8453959597 :XEORB -4.73275287755 :EORB -10.3655534985 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536265923 Ry :2S 001: 2S -59.469998579 Ry :2PP001: 2P* -51.171246273 Ry :2P 001: 2P -50.253905087 Ry :3S 001: 3S -6.129383180 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.945576369 0.000000000 0.000000000 739.945576369 :1S 002: 1S -860.276513470 Ry :2S 002: 2S -108.409547387 Ry :2PP002: 2P* -96.766043587 Ry :2P 002: 2P -94.078768199 Ry :3S 002: 3S -13.166670091 Ry :3PP002: 3P* -9.255659612 Ry :3P 002: 3P -8.886620449 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071038544 Ry :2S 003: 2S -25.192676886 Ry :2PP003: 2P* -19.947922343 Ry :2P 003: 2P -19.735351524 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520153 0.000000 14883.363438 14889.883591 :RTO002: 2 39.812703 0.000000 34991.543616 35031.356319 :RTO003: 3 46.725516 0.000000 5093.991503 5140.717019 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742301 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803984 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686432 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241189 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777932 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686493 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000401 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000162 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000016 :DIS : CHARGE DISTANCE ( 0.0000401 for atom 1 spin 1) 0.0000229 :BIG check (qbig,qrms,qtot) 0.134D-04 0.194D-04 0.229D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.924452049491645E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19161 DISTAN 0.620D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.217D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.446D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.162D+00 0.200D+00 0.150D+00 0.150D+00 :DIRM : MEMORY 4/8 RESCALE 4.464 RED 0.428 PRED 0.458 NEXT 0.665 :INFO : DMIXM and Projections 0.150D+00 0.665D+00 :DIRP : |BROYD|= 0.535D-04 |PRATT|= 0.244D-04 ANGLE= 6.2 DEGREES :DIRB : |BROYD|= 0.156D-03 |PRATT|= 0.705D-04 ANGLE= 10.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.150 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777952 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686466 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72503269 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.709 0.000 0.000 -224.709 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.709 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.709082043 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE955:955. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.81556 *10**21 V / m**2 V20 TOT/SRF= 0.70629 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40778 0.00000 0.00000 -0.40778 0.00000 0.00000 0.00000 -0.40778 0.00000 0.00000 -0.40778 0.00000 0.00000 0.00000 0.81556 0.00000 0.00000 0.81556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.92511 *10**21 V / m**2 V20 TOT/SRF= -1.66719 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96255 0.00000 0.00000 0.96255 0.00000 0.00000 0.00000 0.96255 0.00000 0.00000 0.96255 0.00000 0.00000 0.00000 -1.92511 0.00000 0.00000 -1.92511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12562 *10**21 V / m**2 V20 TOT/SRF= -0.97482 -0.03393 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.915941212 0.000000000 0.000000000 -964.915941212 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198878E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198878E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483830E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483830E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948346E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948346E-02 :DEN : DENSITY INTEGRAL = -6463.75827837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60171 v5,v5c,v5x -0.72011 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84061 -0.69985 v5,v5c,v5x -1.54046 -0.84061 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 138 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401127 -3.6401127 -3.6333353 -3.6333353 -3.6278726 :EIG00006: -3.6263820 -2.1735772 -2.1734269 -2.1730273 -2.1730273 :EIG00011: -2.1729589 -2.1729589 -2.1724121 -2.1723839 -2.1719037 :EIG00016: -2.1718421 -1.8278532 -0.6218250 -0.6100777 -0.6100777 :EIG00021: -0.4977627 -0.3871320 0.0138394 0.0576137 0.0908619 :EIG00026: 0.0908619 0.1033813 0.1875934 0.1875934 0.2279214 :EIG00031: 0.2507572 0.2597271 0.3046562 0.3358404 0.3358404 :EIG00036: 0.5063253 0.5571351 0.5571351 0.6214785 0.6779987 :EIG00041: 0.7196394 0.7768259 0.7860261 0.8964764 0.8964764 :EIG00046: 0.9782601 1.0164511 1.1124298 1.1124298 1.1409996 :EIG00051: 1.1766106 1.1766106 1.2379826 1.2586671 1.3678321 :EIG00056: 1.3678321 1.3715267 1.3807206 1.4343769 1.6628068 :EIG00061: 1.6969805 1.7313911 1.7445745 1.7445745 1.8019239 :EIG00066: 1.8019239 1.8130994 1.8489271 1.9446224 1.9446224 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2713 1.1745 1.2085 2.3946 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1101 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.887943 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769500 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.942189 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1133 0.0565 0.1851 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086237 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06050801 1 5 9.28739557 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29410197 0.02243014 0.00162241 0.00175359 0.01237109 0.02243014 1.21959658 0.00060506 0.00130044 0.00093000 0.00162241 0.00060506 1.19733303 -0.00153220 0.03272326 0.00175359 0.00130044 -0.00153220 1.18251956 0.03262227 0.01237109 0.00093000 0.03272326 0.03262227 1.16695687 :NCOR 6.06057797 2 5 9.28750398 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29412703 -0.02239332 0.00175032 -0.00162119 0.01237465 -0.02239332 1.21959665 -0.00130618 0.00060827 -0.00092754 0.00175032 -0.00130618 1.18231000 0.00153055 0.03262760 -0.00162119 0.00060827 0.00153055 1.19758060 -0.03273510 0.01237465 -0.00092754 0.03262760 -0.03273510 1.16696369 # Ratio to renormalize= 1.000000032557 rho-rho_expected=-0.000002181328 :SUM : SUM OF EIGENVALUES = -92.024605588 :XSUM : SUM OF EIGENVALUES = -92.029018656 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.545383368 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.983185088 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591216936 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864273773 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.360659752 # Tr(Sigma*G)/2= 69.8453959597 # Tr(Sigma*G)/2-Phidc= -70.5152637921 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3923776328 # Tr(log(-Gimp))= -26.953522028 # Eimpurity= -94.2097897208 69.8453959597 :XEORB -4.73275287755 :EORB -10.3655534985 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536257297 Ry :2S 001: 2S -59.469992736 Ry :2PP001: 2P* -51.171239993 Ry :2P 001: 2P -50.253898847 Ry :3S 001: 3S -6.129383277 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.095788634 0.000000000 0.000000000 740.095788634 :1S 002: 1S -860.276510898 Ry :2S 002: 2S -108.409545278 Ry :2PP002: 2P* -96.766041371 Ry :2P 002: 2P -94.078765998 Ry :3S 002: 3S -13.166670058 Ry :3PP002: 3P* -9.255659609 Ry :3P 002: 3P -8.886620492 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071035252 Ry :2S 003: 2S -25.192673425 Ry :2PP003: 2P* -19.947918901 Ry :2P 003: 2P -19.735348081 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520182 0.000000 14883.363305 14889.883487 :RTO002: 2 39.812747 0.000000 34991.543552 35031.356299 :RTO003: 3 46.725508 0.000000 5093.991505 5140.717013 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686429 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241165 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777952 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686466 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000060 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0000151 for atom 1 spin 1) 0.0000088 :BIG check (qbig,qrms,qtot) 0.502D-05 0.728D-05 0.881D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.663169314542786E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19160 DISTAN 0.365D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.123D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.422D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.264D+00 0.200D+00 0.152D+00 0.152D+00 :DIRM : MEMORY 5/8 RESCALE 4.220 RED 0.568 PRED 0.665 NEXT 0.659 :INFO : DMIXM and Projections 0.152D+00 0.659D+00 :DIRP : |BROYD|= 0.503D-04 |PRATT|= 0.137D-04 ANGLE= 7.4 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.402D-04 ANGLE= 12.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.152 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777945 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686438 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72503447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.820 0.000 0.000 -224.820 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.820 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.820152578 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE956:956. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.81462 *10**21 V / m**2 V20 TOT/SRF= 0.70548 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40731 0.00000 0.00000 -0.40731 0.00000 0.00000 0.00000 -0.40731 0.00000 0.00000 -0.40731 0.00000 0.00000 0.00000 0.81462 0.00000 0.00000 0.81462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.92432 *10**21 V / m**2 V20 TOT/SRF= -1.66651 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96216 0.00000 0.00000 0.96216 0.00000 0.00000 0.00000 0.96216 0.00000 0.00000 0.96216 0.00000 0.00000 0.00000 -1.92432 0.00000 0.00000 -1.92432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12567 *10**21 V / m**2 V20 TOT/SRF= -0.97486 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56284 0.00000 0.00000 0.56284 0.00000 0.00000 0.00000 0.56284 0.00000 0.00000 0.56284 0.00000 0.00000 0.00000 -1.12567 0.00000 0.00000 -1.12567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.080103795 0.000000000 0.000000000 -965.080103795 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198624E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198624E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483953E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483953E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948315E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948315E-02 :DEN : DENSITY INTEGRAL = -6463.75850928 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60171 v5,v5c,v5x -0.72011 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84061 -0.69985 v5,v5c,v5x -1.54046 -0.84061 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401107 -3.6401107 -3.6333332 -3.6333332 -3.6278707 :EIG00006: -3.6263801 -2.1735769 -2.1734266 -2.1730274 -2.1730274 :EIG00011: -2.1729590 -2.1729590 -2.1724118 -2.1723836 -2.1719040 :EIG00016: -2.1718424 -1.8278521 -0.6218240 -0.6100765 -0.6100765 :EIG00021: -0.4977644 -0.3871331 0.0138392 0.0576135 0.0908622 :EIG00026: 0.0908622 0.1033817 0.1875937 0.1875937 0.2279229 :EIG00031: 0.2507587 0.2597284 0.3046577 0.3358401 0.3358401 :EIG00036: 0.5063252 0.5571357 0.5571357 0.6214781 0.6779999 :EIG00041: 0.7196391 0.7768257 0.7860266 0.8964764 0.8964764 :EIG00046: 0.9782605 1.0164526 1.1124301 1.1124301 1.1409995 :EIG00051: 1.1766103 1.1766103 1.2379826 1.2586671 1.3678321 :EIG00056: 1.3678321 1.3715274 1.3807203 1.4343766 1.6628063 :EIG00061: 1.6969794 1.7313923 1.7445743 1.7445743 1.8019237 :EIG00066: 1.8019237 1.8130998 1.8489272 1.9446227 1.9446227 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2704 1.1738 1.2083 2.3965 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.856555 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769546 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.952545 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1851 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086177 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06056528 1 5 9.28525156 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29322278 0.02233680 0.00163986 0.00181044 0.01231530 0.02233680 1.21930907 0.00061145 0.00130336 0.00092903 0.00163986 0.00061145 1.19864129 -0.00154813 0.03259869 0.00181044 0.00130336 -0.00154813 1.18313987 0.03265847 0.01231530 0.00092903 0.03259869 0.03265847 1.16625226 :NCOR 6.06051509 2 5 9.28517865 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29321754 -0.02240229 0.00180982 -0.00164050 0.01231730 -0.02240229 1.21931054 -0.00129720 0.00060477 -0.00092879 0.00180982 -0.00129720 1.18359860 0.00154524 0.03265947 -0.00164050 0.00060477 0.00154524 1.19814492 -0.03260957 0.01231730 -0.00092879 0.03265947 -0.03260957 1.16624348 # Ratio to renormalize= 1.000000032745 rho-rho_expected=-0.000002193885 :SUM : SUM OF EIGENVALUES = -92.024557730 :XSUM : SUM OF EIGENVALUES = -92.028965978 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544968016 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982760548 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591173447 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864413887 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.358491895 # Tr(Sigma*G)/2= 69.8422077267 # Tr(Sigma*G)/2-Phidc= -70.5162841688 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3936090074 # Tr(log(-Gimp))= -26.9523383675 # Eimpurity= -94.2137241769 69.8422077267 :XEORB -4.73284338192 :EORB -10.3657034911 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536248192 Ry :2S 001: 2S -59.469985921 Ry :2PP001: 2P* -51.171232824 Ry :2P 001: 2P -50.253891710 Ry :3S 001: 3S -6.129381051 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.191039735 0.000000000 0.000000000 740.191039735 :1S 002: 1S -860.276509049 Ry :2S 002: 2S -108.409543669 Ry :2PP002: 2P* -96.766039701 Ry :2P 002: 2P -94.078764336 Ry :3S 002: 3S -13.166669908 Ry :3PP002: 3P* -9.255659486 Ry :3P 002: 3P -8.886620403 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071034913 Ry :2S 003: 2S -25.192672867 Ry :2PP003: 2P* -19.947918369 Ry :2P 003: 2P -19.735347547 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520050 0.000000 14883.363202 14889.883252 :RTO002: 2 39.812893 0.000000 34991.543506 35031.356399 :RTO003: 3 46.725531 0.000000 5093.991508 5140.717039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741924 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686885 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777945 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686438 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000174 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000277 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0000277 for atom 2 spin 1) 0.0000186 :BIG check (qbig,qrms,qtot) 0.925D-05 0.147D-04 0.186D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.625465613390696E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19160 DISTAN 0.335D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.222D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803994 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686450 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241177 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72516855 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.889 0.000 0.000 -224.889 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.889 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.889064060 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE957:957. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.81379 *10**21 V / m**2 V20 TOT/SRF= 0.70476 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40689 0.00000 0.00000 -0.40689 0.00000 0.00000 0.00000 -0.40689 0.00000 0.00000 -0.40689 0.00000 0.00000 0.00000 0.81379 0.00000 0.00000 0.81379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.92457 *10**21 V / m**2 V20 TOT/SRF= -1.66673 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96228 0.00000 0.00000 0.96228 0.00000 0.00000 0.00000 0.96228 0.00000 0.00000 0.96228 0.00000 0.00000 0.00000 -1.92457 0.00000 0.00000 -1.92457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12567 *10**21 V / m**2 V20 TOT/SRF= -0.97486 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56284 0.00000 0.00000 0.56284 0.00000 0.00000 0.00000 0.56284 0.00000 0.00000 0.56284 0.00000 0.00000 0.00000 -1.12567 0.00000 0.00000 -1.12567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.089401062 0.000000000 0.000000000 -965.089401062 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198686E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198686E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483946E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483946E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948319E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948319E-02 :DEN : DENSITY INTEGRAL = -6463.75853464 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60171 v5,v5c,v5x -0.72011 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84061 -0.69985 v5,v5c,v5x -1.54046 -0.84061 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401122 -3.6401122 -3.6333347 -3.6333347 -3.6278692 :EIG00006: -3.6263785 -2.1735762 -2.1734259 -2.1730267 -2.1730267 :EIG00011: -2.1729582 -2.1729582 -2.1724111 -2.1723830 -2.1719032 :EIG00016: -2.1718416 -1.8278521 -0.6218240 -0.6100765 -0.6100765 :EIG00021: -0.4977643 -0.3871330 0.0138393 0.0576126 0.0908624 :EIG00026: 0.0908624 0.1033802 0.1875938 0.1875938 0.2279234 :EIG00031: 0.2507592 0.2597267 0.3046559 0.3358402 0.3358402 :EIG00036: 0.5063252 0.5571360 0.5571360 0.6214782 0.6780001 :EIG00041: 0.7196387 0.7768259 0.7860268 0.8964763 0.8964763 :EIG00046: 0.9782608 1.0164527 1.1124301 1.1124301 1.1409997 :EIG00051: 1.1766104 1.1766104 1.2379824 1.2586672 1.3678321 :EIG00056: 1.3678321 1.3715273 1.3807204 1.4343764 1.6628065 :EIG00061: 1.6969793 1.7313924 1.7445743 1.7445743 1.8019236 :EIG00066: 1.8019236 1.8131000 1.8489274 1.9446228 1.9446228 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981280 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2704 1.1738 1.2083 2.3965 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.857440 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769544 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.952486 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1851 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086175 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06056813 1 5 9.28525647 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29321661 0.02233704 0.00164008 0.00181102 0.01231524 0.02233704 1.21931452 0.00061146 0.00130334 0.00092901 0.00164008 0.00061146 1.19863759 -0.00154829 0.03259867 0.00181102 0.00130334 -0.00154829 1.18313683 0.03265797 0.01231524 0.00092901 0.03259867 0.03265797 1.16626258 :NCOR 6.06051794 2 5 9.28518357 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29321137 -0.02240253 0.00181039 -0.00164073 0.01231723 -0.02240253 1.21931598 -0.00129718 0.00060478 -0.00092877 0.00181039 -0.00129718 1.18359556 0.00154541 0.03265897 -0.00164073 0.00060478 0.00154541 1.19814123 -0.03260955 0.01231723 -0.00092877 0.03265897 -0.03260955 1.16625379 # Ratio to renormalize= 1.000000032724 rho-rho_expected=-0.000002192481 :SUM : SUM OF EIGENVALUES = -92.024553501 :XSUM : SUM OF EIGENVALUES = -92.028961750 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544961018 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982753652 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591169116 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864410116 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.358491895 # Tr(Sigma*G)/2= 69.8422077267 # Tr(Sigma*G)/2-Phidc= -70.5162841688 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3936090074 # Tr(log(-Gimp))= -26.9523383675 # Eimpurity= -94.2137241769 69.8422077267 :XEORB -4.73284338192 :EORB -10.3657034911 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536248541 Ry :2S 001: 2S -59.469986274 Ry :2PP001: 2P* -51.171233174 Ry :2P 001: 2P -50.253892061 Ry :3S 001: 3S -6.129381525 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.196978376 0.000000000 0.000000000 740.196978376 :1S 002: 1S -860.276508171 Ry :2S 002: 2S -108.409542856 Ry :2PP002: 2P* -96.766038879 Ry :2P 002: 2P -94.078763516 Ry :3S 002: 3S -13.166669154 Ry :3PP002: 3P* -9.255658734 Ry :3P 002: 3P -8.886619653 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071034864 Ry :2S 003: 2S -25.192672830 Ry :2PP003: 2P* -19.947918331 Ry :2P 003: 2P -19.735347509 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520053 0.000000 14883.363200 14889.883253 :RTO002: 2 39.812880 0.000000 34991.543503 35031.356383 :RTO003: 3 46.725531 0.000000 5093.991508 5140.717039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741900 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803785 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686864 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803994 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686450 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241177 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000257 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000026 :DIS : CHARGE DISTANCE ( 0.0000257 for atom 2 spin 1) 0.0000182 :BIG check (qbig,qrms,qtot) 0.857D-05 0.142D-04 0.182D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.340872611514570E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19160 DISTAN 0.327D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.215D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.477D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.257D-01 0.200D+00 0.292D+00 0.257D-01 :DIRM : MEMORY 1/8 RESCALE 4.774 RED 0.971 PRED 1.000 NEXT 0.343 :INFO : DMIXM and Projections 0.257D-01 0.343D+00 :DIRP : |BROYD|= 0.708D-03 |PRATT|= 0.236D-04 ANGLE= 0.0 DEGREES :DIRB : |BROYD|= 0.345D-02 |PRATT|= 0.115D-03 ANGLE= 0.0 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803833 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686769 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72516956 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.892 0.000 0.000 -224.892 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.892 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.892422686 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE958:958. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.78938 *10**21 V / m**2 V20 TOT/SRF= 0.68362 -0.04368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39469 0.00000 0.00000 -0.39469 0.00000 0.00000 0.00000 -0.39469 0.00000 0.00000 -0.39469 0.00000 0.00000 0.00000 0.78938 0.00000 0.00000 0.78938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93190 *10**21 V / m**2 V20 TOT/SRF= -1.67308 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96595 0.00000 0.00000 0.96595 0.00000 0.00000 0.00000 0.96595 0.00000 0.00000 0.96595 0.00000 0.00000 0.00000 -1.93190 0.00000 0.00000 -1.93190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12565 *10**21 V / m**2 V20 TOT/SRF= -0.97484 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56283 0.00000 0.00000 0.56283 0.00000 0.00000 0.00000 0.56283 0.00000 0.00000 0.56283 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.327862641 0.000000000 0.000000000 -965.327862641 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200569E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200569E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483753E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483753E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948463E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948463E-02 :DEN : DENSITY INTEGRAL = -6463.75944237 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72010 -0.11840 -0.60171 v5,v5c,v5x -0.72010 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69985 v5,v5c,v5x -1.54045 -0.84061 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 170 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401511 -3.6401511 -3.6333737 -3.6333737 -3.6278210 :EIG00006: -3.6263302 -2.1735566 -2.1734063 -2.1730053 -2.1730053 :EIG00011: -2.1729369 -2.1729369 -2.1723914 -2.1723632 -2.1718814 :EIG00016: -2.1718198 -1.8278519 -0.6218234 -0.6100760 -0.6100760 :EIG00021: -0.4977618 -0.3871276 0.0138451 0.0575861 0.0908700 :EIG00026: 0.0908700 0.1033384 0.1876016 0.1876016 0.2279438 :EIG00031: 0.2507757 0.2596787 0.3046077 0.3358430 0.3358430 :EIG00036: 0.5063241 0.5571461 0.5571461 0.6214812 0.6780044 :EIG00041: 0.7196290 0.7768326 0.7860309 0.8964718 0.8964718 :EIG00046: 0.9782685 1.0164548 1.1124297 1.1124297 1.1410033 :EIG00051: 1.1766108 1.1766108 1.2379775 1.2586713 1.3678334 :EIG00056: 1.3678334 1.3715253 1.3807246 1.4343716 1.6628132 :EIG00061: 1.6969793 1.7313961 1.7445773 1.7445773 1.8019209 :EIG00066: 1.8019209 1.8131049 1.8489321 1.9446250 1.9446250 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41760 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0490 0.0291 2.1339 4.3369 0.0000 1.2702 1.1741 1.2084 2.3962 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1101 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.883412 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769490 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.950855 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1851 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086107 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06062915 1 5 9.28536584 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29303289 0.02234415 0.00164646 0.00182732 0.01231360 0.02234415 1.21947177 0.00061173 0.00130271 0.00092852 0.00164646 0.00061173 1.19852256 -0.00155312 0.03259756 0.00182732 0.00130271 -0.00155312 1.18304141 0.03264365 0.01231360 0.00092852 0.03259756 0.03264365 1.16656051 :NCOR 6.06057899 2 5 9.28529299 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29302766 -0.02240967 0.00182670 -0.00164711 0.01231560 -0.02240967 1.21947323 -0.00129655 0.00060505 -0.00092828 0.00182670 -0.00129655 1.18349998 0.00155023 0.03264464 -0.00164711 0.00060505 0.00155023 1.19802639 -0.03260843 0.01231560 -0.00092828 0.03264464 -0.03260843 1.16655173 # Ratio to renormalize= 1.000000033051 rho-rho_expected=-0.000002214405 :SUM : SUM OF EIGENVALUES = -92.024344809 :XSUM : SUM OF EIGENVALUES = -92.028753024 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544686797 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982479435 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590960386 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864219123 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.358491895 # Tr(Sigma*G)/2= 69.8422077267 # Tr(Sigma*G)/2-Phidc= -70.5162841688 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3936090074 # Tr(log(-Gimp))= -26.9523383675 # Eimpurity= -94.2137241769 69.8422077267 :XEORB -4.73284338192 :EORB -10.3657034911 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536252969 Ry :2S 001: 2S -59.469990973 Ry :2PP001: 2P* -51.171237733 Ry :2P 001: 2P -50.253896633 Ry :3S 001: 3S -6.129391211 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.352595799 0.000000000 0.000000000 740.352595799 :1S 002: 1S -860.276483541 Ry :2S 002: 2S -108.409520018 Ry :2PP002: 2P* -96.766015817 Ry :2P 002: 2P -94.078740484 Ry :3S 002: 3S -13.166647719 Ry :3PP002: 3P* -9.255637369 Ry :3P 002: 3P -8.886598334 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071034511 Ry :2S 003: 2S -25.192672863 Ry :2PP003: 2P* -19.947918326 Ry :2P 003: 2P -19.735347506 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520126 0.000000 14883.363117 14889.883242 :RTO002: 2 39.812506 0.000000 34991.543425 35031.355931 :RTO003: 3 46.725543 0.000000 5093.991504 5140.717047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686329 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803833 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686769 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000749 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000346 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000025 :DIS : CHARGE DISTANCE ( 0.0000749 for atom 1 spin 1) 0.0000443 :BIG check (qbig,qrms,qtot) 0.250D-04 0.369D-04 0.443D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.113041449206696E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19165 DISTAN 0.119D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.642D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.460D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.515D-01 0.200D+00 0.101D+00 0.515D-01 :DIRM : MEMORY 2/8 RESCALE 4.604 RED 0.301 PRED 0.343 NEXT 0.994 :INFO : DMIXM and Projections 0.515D-01 0.994D+00 :DIRP : |BROYD|= 0.313D-04 |PRATT|= 0.166D-04 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.690D-04 ANGLE= 38.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686754 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72518987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.975 0.000 0.000 -224.975 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.975 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.975266842 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE959:959. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.78974 *10**21 V / m**2 V20 TOT/SRF= 0.68393 -0.04368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39487 0.00000 0.00000 -0.39487 0.00000 0.00000 0.00000 -0.39487 0.00000 0.00000 -0.39487 0.00000 0.00000 0.00000 0.78974 0.00000 0.00000 0.78974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93212 *10**21 V / m**2 V20 TOT/SRF= -1.67327 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96606 0.00000 0.00000 0.96606 0.00000 0.00000 0.00000 0.96606 0.00000 0.00000 0.96606 0.00000 0.00000 0.00000 -1.93212 0.00000 0.00000 -1.93212 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12565 *10**21 V / m**2 V20 TOT/SRF= -0.97484 -0.03393 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.270299728 0.000000000 0.000000000 -965.270299728 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200661E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200661E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483769E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483769E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948467E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948467E-02 :DEN : DENSITY INTEGRAL = -6463.75966404 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72010 -0.11840 -0.60171 v5,v5c,v5x -0.72010 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69985 v5,v5c,v5x -1.54045 -0.84061 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401445 -3.6401445 -3.6333671 -3.6333671 -3.6278157 :EIG00006: -3.6263249 -2.1735580 -2.1734077 -2.1730066 -2.1730066 :EIG00011: -2.1729382 -2.1729382 -2.1723928 -2.1723646 -2.1718826 :EIG00016: -2.1718211 -1.8278535 -0.6218250 -0.6100777 -0.6100777 :EIG00021: -0.4977610 -0.3871273 0.0138466 0.0575897 0.0908737 :EIG00026: 0.0908737 0.1033440 0.1876053 0.1876053 0.2279480 :EIG00031: 0.2507781 0.2596850 0.3046141 0.3358455 0.3358455 :EIG00036: 0.5063249 0.5571472 0.5571472 0.6214812 0.6780031 :EIG00041: 0.7196311 0.7768342 0.7860304 0.8964719 0.8964719 :EIG00046: 0.9782683 1.0164530 1.1124294 1.1124294 1.1410030 :EIG00051: 1.1766109 1.1766109 1.2379777 1.2586708 1.3678339 :EIG00056: 1.3678339 1.3715253 1.3807247 1.4343730 1.6628135 :EIG00061: 1.6969806 1.7313950 1.7445775 1.7445775 1.8019210 :EIG00066: 1.8019210 1.8131045 1.8489319 1.9446246 1.9446246 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981316 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2702 1.1741 1.2084 2.3962 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.883117 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.951001 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724117 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1851 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086123 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06059518 1 5 9.28531312 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29303224 0.02234401 0.00164614 0.00182620 0.01231399 0.02234401 1.21946609 0.00061171 0.00130269 0.00092853 0.00164614 0.00061171 1.19851419 -0.00155297 0.03259696 0.00182620 0.00130269 -0.00155297 1.18303301 0.03264448 0.01231399 0.00092853 0.03259696 0.03264448 1.16654965 :NCOR 6.06054502 2 5 9.28524026 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29302701 -0.02240952 0.00182557 -0.00164679 0.01231599 -0.02240952 1.21946756 -0.00129652 0.00060503 -0.00092829 0.00182557 -0.00129652 1.18349156 0.00155008 0.03264548 -0.00164679 0.00060503 0.00155008 1.19801803 -0.03260783 0.01231599 -0.00092829 0.03264548 -0.03260783 1.16654087 # Ratio to renormalize= 1.000000032760 rho-rho_expected=-0.000002194917 :SUM : SUM OF EIGENVALUES = -92.024224026 :XSUM : SUM OF EIGENVALUES = -92.028632190 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544590329 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982378351 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590844168 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864104466 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.358491895 # Tr(Sigma*G)/2= 69.8422077267 # Tr(Sigma*G)/2-Phidc= -70.5162841688 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3936090074 # Tr(log(-Gimp))= -26.9523383675 # Eimpurity= -94.2137241769 69.8422077267 :XEORB -4.73284338192 :EORB -10.3657034911 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536244510 Ry :2S 001: 2S -59.469982670 Ry :2PP001: 2P* -51.171229378 Ry :2P 001: 2P -50.253888284 Ry :3S 001: 3S -6.129384877 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.321155169 0.000000000 0.000000000 740.321155169 :1S 002: 1S -860.276485727 Ry :2S 002: 2S -108.409521982 Ry :2PP002: 2P* -96.766017821 Ry :2P 002: 2P -94.078742483 Ry :3S 002: 3S -13.166649087 Ry :3PP002: 3P* -9.255638726 Ry :3P 002: 3P -8.886599678 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071036055 Ry :2S 003: 2S -25.192674456 Ry :2PP003: 2P* -19.947919913 Ry :2P 003: 2P -19.735349093 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520109 0.000000 14883.363073 14889.883183 :RTO002: 2 39.812525 0.000000 34991.543445 35031.355970 :RTO003: 3 46.725552 0.000000 5093.991503 5140.717055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741914 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804144 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686474 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686754 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000240 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000235 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000035 :DIS : CHARGE DISTANCE ( 0.0000240 for atom 1 spin 1) 0.0000197 :BIG check (qbig,qrms,qtot) 0.800D-05 0.151D-04 0.197D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.232132374580828E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19165 DISTAN 0.102D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.526D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.450D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.627D-01 0.200D+00 0.113D+00 0.627D-01 :DIRM : MEMORY 3/8 RESCALE 4.496 RED 0.821 PRED 0.994 NEXT 0.886 :INFO : DMIXM and Projections 0.627D-01 0.886D+00 :DIRP : |BROYD|= 0.535D-04 |PRATT|= 0.169D-04 ANGLE= 22.3 DEGREES :DIRB : |BROYD|= 0.222D-03 |PRATT|= 0.689D-04 ANGLE= 33.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803890 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686732 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72517622 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.949 0.000 0.000 -224.949 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.949 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.949144559 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE960:960. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.79115 *10**21 V / m**2 V20 TOT/SRF= 0.68516 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39558 0.00000 0.00000 -0.39558 0.00000 0.00000 0.00000 -0.39558 0.00000 0.00000 -0.39558 0.00000 0.00000 0.00000 0.79115 0.00000 0.00000 0.79115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93246 *10**21 V / m**2 V20 TOT/SRF= -1.67356 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96623 0.00000 0.00000 0.96623 0.00000 0.00000 0.00000 0.96623 0.00000 0.00000 0.96623 0.00000 0.00000 0.00000 -1.93246 0.00000 0.00000 -1.93246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12564 *10**21 V / m**2 V20 TOT/SRF= -0.97483 -0.03393 V22 TOT/SRF= 0.00000 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 -1.12564 0.00000 0.00000 -1.12564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.192330342 0.000000000 0.000000000 -965.192330342 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200825E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200825E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483802E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483802E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948475E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948475E-02 :DEN : DENSITY INTEGRAL = -6463.75977167 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60171 v5,v5c,v5x -0.72011 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 171 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401374 -3.6401374 -3.6333600 -3.6333600 -3.6278135 :EIG00006: -3.6263228 -2.1735603 -2.1734100 -2.1730087 -2.1730087 :EIG00011: -2.1729403 -2.1729403 -2.1723951 -2.1723669 -2.1718848 :EIG00016: -2.1718232 -1.8278550 -0.6218263 -0.6100793 -0.6100793 :EIG00021: -0.4977601 -0.3871271 0.0138478 0.0575941 0.0908766 :EIG00026: 0.0908766 0.1033508 0.1876082 0.1876082 0.2279503 :EIG00031: 0.2507791 0.2596922 0.3046215 0.3358477 0.3358477 :EIG00036: 0.5063257 0.5571476 0.5571476 0.6214811 0.6780014 :EIG00041: 0.7196334 0.7768351 0.7860297 0.8964722 0.8964722 :EIG00046: 0.9782675 1.0164513 1.1124290 1.1124290 1.1410026 :EIG00051: 1.1766111 1.1766111 1.2379781 1.2586702 1.3678345 :EIG00056: 1.3678345 1.3715250 1.3807246 1.4343744 1.6628136 :EIG00061: 1.6969821 1.7313935 1.7445776 1.7445776 1.8019212 :EIG00066: 1.8019212 1.8131039 1.8489316 1.9446242 1.9446242 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981282 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2702 1.1741 1.2084 2.3962 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.881747 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769519 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.951176 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086144 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06056466 1 5 9.28526494 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29304179 0.02234357 0.00164552 0.00182441 0.01231441 0.02234357 1.21945471 0.00061168 0.00130269 0.00092856 0.00164552 0.00061168 1.19851121 -0.00155260 0.03259645 0.00182441 0.00130269 -0.00155260 1.18302929 0.03264581 0.01231441 0.00092856 0.03259645 0.03264581 1.16652765 :NCOR 6.06051450 2 5 9.28519207 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29303655 -0.02240907 0.00182379 -0.00164618 0.01231640 -0.02240907 1.21945618 -0.00129652 0.00060500 -0.00092832 0.00182379 -0.00129652 1.18348784 0.00154971 0.03264681 -0.00164618 0.00060500 0.00154971 1.19801506 -0.03260733 0.01231640 -0.00092832 0.03264681 -0.03260733 1.16651887 # Ratio to renormalize= 1.000000032758 rho-rho_expected=-0.000002194808 :SUM : SUM OF EIGENVALUES = -92.024137833 :XSUM : SUM OF EIGENVALUES = -92.028545939 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544527825 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982310948 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590762816 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864022783 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.358491895 # Tr(Sigma*G)/2= 69.8422077267 # Tr(Sigma*G)/2-Phidc= -70.5162841688 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3936090074 # Tr(log(-Gimp))= -26.9523383675 # Eimpurity= -94.2137241769 69.8422077267 :XEORB -4.73284338192 :EORB -10.3657034911 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536238141 Ry :2S 001: 2S -59.469976141 Ry :2PP001: 2P* -51.171222854 Ry :2P 001: 2P -50.253881760 Ry :3S 001: 3S -6.129379319 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.278265156 0.000000000 0.000000000 740.278265156 :1S 002: 1S -860.276489469 Ry :2S 002: 2S -108.409525360 Ry :2PP002: 2P* -96.766021266 Ry :2P 002: 2P -94.078745918 Ry :3S 002: 3S -13.166651455 Ry :3PP002: 3P* -9.255641076 Ry :3P 002: 3P -8.886602004 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071037079 Ry :2S 003: 2S -25.192675618 Ry :2PP003: 2P* -19.947921060 Ry :2P 003: 2P -19.735350241 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520090 0.000000 14883.363052 14889.883142 :RTO002: 2 39.812552 0.000000 34991.543479 35031.356031 :RTO003: 3 46.725557 0.000000 5093.991502 5140.717059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803799 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686619 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777615 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803890 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686732 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000107 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000038 :DIS : CHARGE DISTANCE ( 0.0000244 for atom 1 spin 1) 0.0000148 :BIG check (qbig,qrms,qtot) 0.815D-05 0.120D-04 0.148D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.867204569487046E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19165 DISTAN 0.756D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.405D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.445D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.815D-01 0.200D+00 0.827D+00 0.815D-01 :DIRM : MEMORY 4/8 RESCALE 4.454 RED 0.769 PRED 0.886 NEXT 0.121 :INFO : DMIXM and Projections 0.815D-01 0.121D+00 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.161D-04 ANGLE= 12.7 DEGREES :DIRB : |BROYD|= 0.555D-03 |PRATT|= 0.689D-04 ANGLE= 20.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803861 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686676 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241165 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72516402 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.914 0.000 0.000 -224.914 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.914 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.914065186 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE961:961. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.79826 *10**21 V / m**2 V20 TOT/SRF= 0.69132 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39913 0.00000 0.00000 -0.39913 0.00000 0.00000 0.00000 -0.39913 0.00000 0.00000 -0.39913 0.00000 0.00000 0.00000 0.79826 0.00000 0.00000 0.79826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93305 *10**21 V / m**2 V20 TOT/SRF= -1.67407 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96653 0.00000 0.00000 0.96653 0.00000 0.00000 0.00000 0.96653 0.00000 0.00000 0.96653 0.00000 0.00000 0.00000 -1.93305 0.00000 0.00000 -1.93305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12563 *10**21 V / m**2 V20 TOT/SRF= -0.97482 -0.03393 V22 TOT/SRF= 0.00000 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 -1.12563 0.00000 0.00000 -1.12563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.069813422 0.000000000 0.000000000 -965.069813422 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201253E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201253E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483919E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483919E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948496E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948496E-02 :DEN : DENSITY INTEGRAL = -6463.75914624 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60171 v5,v5c,v5x -0.72011 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84061 -0.69984 v5,v5c,v5x -1.54046 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 135 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401317 -3.6401317 -3.6333543 -3.6333543 -3.6278322 :EIG00006: -3.6263416 -2.1735671 -2.1734168 -2.1730151 -2.1730151 :EIG00011: -2.1729467 -2.1729467 -2.1724018 -2.1723736 -2.1718910 :EIG00016: -2.1718294 -1.8278537 -0.6218254 -0.6100782 -0.6100782 :EIG00021: -0.4977602 -0.3871283 0.0138456 0.0575999 0.0908721 :EIG00026: 0.0908721 0.1033595 0.1876038 0.1876038 0.2279382 :EIG00031: 0.2507702 0.2597011 0.3046303 0.3358458 0.3358458 :EIG00036: 0.5063258 0.5571433 0.5571433 0.6214807 0.6779988 :EIG00041: 0.7196353 0.7768307 0.7860288 0.8964738 0.8964738 :EIG00046: 0.9782639 1.0164513 1.1124293 1.1124293 1.1410021 :EIG00051: 1.1766113 1.1766113 1.2379789 1.2586696 1.3678343 :EIG00056: 1.3678343 1.3715233 1.3807233 1.4343754 1.6628119 :EIG00061: 1.6969835 1.7313919 1.7445767 1.7445767 1.8019220 :EIG00066: 1.8019220 1.8131023 1.8489312 1.9446236 1.9446236 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2703 1.1740 1.2084 2.3963 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.874535 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.951418 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724117 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1851 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086171 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06057477 1 5 9.28527547 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29310779 0.02234156 0.00164354 0.00181975 0.01231467 0.02234156 1.21941457 0.00061155 0.00130287 0.00092869 0.00164354 0.00061155 1.19854448 -0.00155106 0.03259692 0.00181975 0.00130287 -0.00155106 1.18305778 0.03264938 0.01231467 0.00092869 0.03259692 0.03264938 1.16645015 :NCOR 6.06052460 2 5 9.28520259 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29310256 -0.02240706 0.00181913 -0.00164419 0.01231666 -0.02240706 1.21941604 -0.00129670 0.00060487 -0.00092845 0.00181913 -0.00129670 1.18351637 0.00154818 0.03265038 -0.00164419 0.00060487 0.00154818 1.19804827 -0.03260779 0.01231666 -0.00092845 0.03265038 -0.03260779 1.16644137 # Ratio to renormalize= 1.000000032556 rho-rho_expected=-0.000002181240 :SUM : SUM OF EIGENVALUES = -92.024319706 :XSUM : SUM OF EIGENVALUES = -92.028727815 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544713096 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982494477 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590946433 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864195846 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.358491895 # Tr(Sigma*G)/2= 69.8422077267 # Tr(Sigma*G)/2-Phidc= -70.5162841688 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3936090074 # Tr(log(-Gimp))= -26.9523383675 # Eimpurity= -94.2137241769 69.8422077267 :XEORB -4.73284338192 :EORB -10.3657034911 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536247694 Ry :2S 001: 2S -59.469983949 Ry :2PP001: 2P* -51.171230957 Ry :2P 001: 2P -50.253889835 Ry :3S 001: 3S -6.129382062 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.209405510 0.000000000 0.000000000 740.209405510 :1S 002: 1S -860.276499541 Ry :2S 002: 2S -108.409534572 Ry :2PP002: 2P* -96.766030632 Ry :2P 002: 2P -94.078755264 Ry :3S 002: 3S -13.166658289 Ry :3PP002: 3P* -9.255647860 Ry :3P 002: 3P -8.886608732 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071034034 Ry :2S 003: 2S -25.192673067 Ry :2PP003: 2P* -19.947918451 Ry :2P 003: 2P -19.735347636 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520070 0.000000 14883.363164 14889.883234 :RTO002: 2 39.812620 0.000000 34991.543560 35031.356180 :RTO003: 3 46.725540 0.000000 5093.991495 5140.717035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686668 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241168 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686676 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241165 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000073 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000019 :DIS : CHARGE DISTANCE ( 0.0000096 for atom 1 spin 1) 0.0000072 :BIG check (qbig,qrms,qtot) 0.321D-05 0.545D-05 0.717D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.765233293074404E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19165 DISTAN 0.124D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.457D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.426D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.163D+00 0.200D+00 0.126D+00 0.126D+00 :DIRM : MEMORY 5/8 RESCALE 4.258 RED 0.116 PRED 0.121 NEXT 0.794 :INFO : DMIXM and Projections 0.126D+00 0.794D+00 :DIRP : |BROYD|= 0.597D-05 |PRATT|= 0.392D-05 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.207D-04 |PRATT|= 0.123D-04 ANGLE= 42.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777770 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803857 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686675 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241166 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72516872 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.860 0.000 0.000 -224.860 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.860 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.860407912 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE962:962. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.79856 *10**21 V / m**2 V20 TOT/SRF= 0.69158 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39928 0.00000 0.00000 -0.39928 0.00000 0.00000 0.00000 -0.39928 0.00000 0.00000 -0.39928 0.00000 0.00000 0.00000 0.79856 0.00000 0.00000 0.79856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93306 *10**21 V / m**2 V20 TOT/SRF= -1.67408 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96653 0.00000 0.00000 0.96653 0.00000 0.00000 0.00000 0.96653 0.00000 0.00000 0.96653 0.00000 0.00000 0.00000 -1.93306 0.00000 0.00000 -1.93306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12563 *10**21 V / m**2 V20 TOT/SRF= -0.97482 -0.03393 V22 TOT/SRF= 0.00000 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 -1.12563 0.00000 0.00000 -1.12563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.095677105 0.000000000 0.000000000 -965.095677105 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201279E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201279E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483932E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483932E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948500E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948500E-02 :DEN : DENSITY INTEGRAL = -6463.75914506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60171 v5,v5c,v5x -0.72011 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84061 -0.69984 v5,v5c,v5x -1.54046 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 136 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401319 -3.6401319 -3.6333545 -3.6333545 -3.6278333 :EIG00006: -3.6263426 -2.1735671 -2.1734168 -2.1730151 -2.1730151 :EIG00011: -2.1729467 -2.1729467 -2.1724018 -2.1723736 -2.1718910 :EIG00016: -2.1718295 -1.8278530 -0.6218248 -0.6100775 -0.6100775 :EIG00021: -0.4977606 -0.3871286 0.0138453 0.0575996 0.0908715 :EIG00026: 0.0908715 0.1033591 0.1876032 0.1876032 0.2279374 :EIG00031: 0.2507698 0.2597008 0.3046301 0.3358453 0.3358453 :EIG00036: 0.5063257 0.5571431 0.5571431 0.6214807 0.6779991 :EIG00041: 0.7196350 0.7768302 0.7860291 0.8964738 0.8964738 :EIG00046: 0.9782639 1.0164520 1.1124295 1.1124295 1.1410022 :EIG00051: 1.1766113 1.1766113 1.2379789 1.2586698 1.3678342 :EIG00056: 1.3678342 1.3715233 1.3807231 1.4343752 1.6628117 :EIG00061: 1.6969832 1.7313922 1.7445766 1.7445766 1.8019220 :EIG00066: 1.8019220 1.8131023 1.8489314 1.9446237 1.9446237 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0486 0.0291 2.1339 4.3369 0.0000 1.2715 1.1732 1.2088 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9559 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.843279 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5278 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.961165 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724136 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085758 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06046592 1 5 9.28176012 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29442635 0.02235570 0.00161616 0.00176917 0.01231577 0.02235570 1.21988398 0.00061850 0.00131646 0.00092258 0.00161616 0.00061850 1.19798125 -0.00154492 0.03211765 0.00176917 0.00131646 -0.00154492 1.18255208 0.03250956 0.01231577 0.00092258 0.03211765 0.03250956 1.16562226 :NCOR 6.06009492 2 5 9.28120501 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29429856 -0.02249493 0.00176942 -0.00163723 0.01231672 -0.02249493 1.21988087 -0.00128987 0.00060495 -0.00093297 0.00176942 -0.00128987 1.18315349 0.00156680 0.03247072 -0.00163723 0.00060495 0.00156680 1.19714699 -0.03210002 0.01231672 -0.00093297 0.03247072 -0.03210002 1.16561502 # Ratio to renormalize= 1.000000032890 rho-rho_expected=-0.000002203627 :SUM : SUM OF EIGENVALUES = -92.023864787 :XSUM : SUM OF EIGENVALUES = -92.028290784 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543978746 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981672522 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590597008 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864402483 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.355604609 # Tr(Sigma*G)/2= 69.8368399191 # Tr(Sigma*G)/2-Phidc= -70.5187646898 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3929233915 # Tr(log(-Gimp))= -26.9722999473 # Eimpurity= -94.2145577953 69.8368399191 :XEORB -4.73279299008 :EORB -10.366068121 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536247710 Ry :2S 001: 2S -59.469984050 Ry :2PP001: 2P* -51.171231041 Ry :2P 001: 2P -50.253889921 Ry :3S 001: 3S -6.129382532 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.224058598 0.000000000 0.000000000 740.224058598 :1S 002: 1S -860.276499030 Ry :2S 002: 2S -108.409534184 Ry :2PP002: 2P* -96.766030218 Ry :2P 002: 2P -94.078754853 Ry :3S 002: 3S -13.166658276 Ry :3PP002: 3P* -9.255647849 Ry :3P 002: 3P -8.886608729 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071033543 Ry :2S 003: 2S -25.192672499 Ry :2PP003: 2P* -19.947917892 Ry :2P 003: 2P -19.735347076 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519978 0.000000 14883.363156 14889.883134 :RTO002: 2 39.813027 0.000000 34991.543549 35031.356576 :RTO003: 3 46.725637 0.000000 5093.991496 5140.717133 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7744493 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801255 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687981 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241358 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803857 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686675 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241166 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000869 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000104 :DIS : CHARGE DISTANCE ( 0.0001834 for atom 1 spin 1) 0.0001102 :BIG check (qbig,qrms,qtot) 0.611D-04 0.908D-04 0.110D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.082913766921429E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19164 DISTAN 0.402D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.239D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686707 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72506649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.872 0.000 0.000 -224.872 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.872 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.871618507 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE963:963. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.79780 *10**21 V / m**2 V20 TOT/SRF= 0.69091 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39890 0.00000 0.00000 -0.39890 0.00000 0.00000 0.00000 -0.39890 0.00000 0.00000 -0.39890 0.00000 0.00000 0.00000 0.79780 0.00000 0.00000 0.79780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93330 *10**21 V / m**2 V20 TOT/SRF= -1.67429 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96665 0.00000 0.00000 0.96665 0.00000 0.00000 0.00000 0.96665 0.00000 0.00000 0.96665 0.00000 0.00000 0.00000 -1.93330 0.00000 0.00000 -1.93330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12561 *10**21 V / m**2 V20 TOT/SRF= -0.97481 -0.03393 V22 TOT/SRF= 0.00000 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 -1.12561 0.00000 0.00000 -1.12561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.205738141 0.000000000 0.000000000 -965.205738141 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201252E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201252E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483826E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483826E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948508E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948508E-02 :DEN : DENSITY INTEGRAL = -6463.75880897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72010 -0.11839 -0.60171 v5,v5c,v5x -0.72010 -0.11839 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84061 -0.69984 v5,v5c,v5x -1.54046 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401426 -3.6401426 -3.6333652 -3.6333652 -3.6278409 :EIG00006: -3.6263502 -2.1735656 -2.1734152 -2.1730134 -2.1730134 :EIG00011: -2.1729450 -2.1729450 -2.1724002 -2.1723720 -2.1718894 :EIG00016: -2.1718278 -1.8278492 -0.6218215 -0.6100736 -0.6100736 :EIG00021: -0.4977624 -0.3871294 0.0138430 0.0575934 0.0908655 :EIG00026: 0.0908655 0.1033496 0.1875973 0.1875973 0.2279307 :EIG00031: 0.2507663 0.2596904 0.3046196 0.3358411 0.3358411 :EIG00036: 0.5063245 0.5571413 0.5571413 0.6214807 0.6780015 :EIG00041: 0.7196313 0.7768273 0.7860304 0.8964738 0.8964738 :EIG00046: 0.9782643 1.0164558 1.1124303 1.1124303 1.1410029 :EIG00051: 1.1766112 1.1766112 1.2379785 1.2586710 1.3678333 :EIG00056: 1.3678333 1.3715232 1.3807225 1.4343728 1.6628111 :EIG00061: 1.6969809 1.7313947 1.7445761 1.7445761 1.8019218 :EIG00066: 1.8019218 1.8131031 1.8489321 1.9446244 1.9446244 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0487 0.0291 2.1339 4.3369 0.0000 1.2715 1.1732 1.2088 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9559 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.844074 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769633 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5278 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.960862 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724131 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085719 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06051879 1 5 9.28184238 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29442555 0.02235599 0.00161676 0.00177118 0.01231510 0.02235599 1.21989396 0.00061853 0.00131649 0.00092256 0.00161676 0.00061853 1.19799249 -0.00154515 0.03211867 0.00177118 0.00131649 -0.00154515 1.18256374 0.03250803 0.01231510 0.00092256 0.03211867 0.03250803 1.16564305 :NCOR 6.06014779 2 5 9.28128728 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29429774 -0.02249522 0.00177143 -0.00163784 0.01231605 -0.02249522 1.21989086 -0.00128990 0.00060498 -0.00093295 0.00177143 -0.00128990 1.18316516 0.00156703 0.03246919 -0.00163784 0.00060498 0.00156703 1.19715823 -0.03210104 0.01231605 -0.00093295 0.03246919 -0.03210104 1.16563580 # Ratio to renormalize= 1.000000032924 rho-rho_expected=-0.000002205878 :SUM : SUM OF EIGENVALUES = -92.024060531 :XSUM : SUM OF EIGENVALUES = -92.028486624 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544135054 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981837828 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590783850 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864588458 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.355604609 # Tr(Sigma*G)/2= 69.8368399191 # Tr(Sigma*G)/2-Phidc= -70.5187646898 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3929233915 # Tr(log(-Gimp))= -26.9722999473 # Eimpurity= -94.2145577953 69.8368399191 :XEORB -4.73279299008 :EORB -10.366068121 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536259426 Ry :2S 001: 2S -59.469995675 Ry :2PP001: 2P* -51.171242703 Ry :2P 001: 2P -50.253901579 Ry :3S 001: 3S -6.129392384 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.285365527 0.000000000 0.000000000 740.285365527 :1S 002: 1S -860.276496612 Ry :2S 002: 2S -108.409532047 Ry :2PP002: 2P* -96.766028039 Ry :2P 002: 2P -94.078752679 Ry :3S 002: 3S -13.166656566 Ry :3PP002: 3P* -9.255646149 Ry :3P 002: 3P -8.886607038 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071029575 Ry :2S 003: 2S -25.192668579 Ry :2PP003: 2P* -19.947913966 Ry :2P 003: 2P -19.735343151 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520010 0.000000 14883.363198 14889.883208 :RTO002: 2 39.812999 0.000000 34991.543532 35031.356531 :RTO003: 3 46.725620 0.000000 5093.991495 5140.717115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7743820 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801844 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687751 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686707 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001163 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000697 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000073 :DIS : CHARGE DISTANCE ( 0.0001163 for atom 1 spin 1) 0.0000758 :BIG check (qbig,qrms,qtot) 0.388D-04 0.607D-04 0.758D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.158855391208109E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19165 DISTAN 0.378D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.225D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.453D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.266D-01 0.200D+00 0.113D+00 0.266D-01 :DIRM : MEMORY 1/8 RESCALE 4.530 RED 0.939 PRED 1.000 NEXT 0.888 :INFO : DMIXM and Projections 0.266D-01 0.888D+00 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.268D-04 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.543D-03 |PRATT|= 0.124D-03 ANGLE= 0.3 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778021 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686828 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241187 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72508800 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.920 0.000 0.000 -224.920 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.920 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.920372614 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE964:964. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.79441 *10**21 V / m**2 V20 TOT/SRF= 0.68798 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39720 0.00000 0.00000 -0.39720 0.00000 0.00000 0.00000 -0.39720 0.00000 0.00000 -0.39720 0.00000 0.00000 0.00000 0.79441 0.00000 0.00000 0.79441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93437 *10**21 V / m**2 V20 TOT/SRF= -1.67521 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96718 0.00000 0.00000 0.96718 0.00000 0.00000 0.00000 0.96718 0.00000 0.00000 0.96718 0.00000 0.00000 0.00000 -1.93437 0.00000 0.00000 -1.93437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12555 *10**21 V / m**2 V20 TOT/SRF= -0.97476 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56278 0.00000 0.00000 0.56278 0.00000 0.00000 0.00000 0.56278 0.00000 0.00000 0.56278 0.00000 0.00000 0.00000 -1.12555 0.00000 0.00000 -1.12555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.616395603 0.000000000 0.000000000 -965.616395603 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201125E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201125E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483360E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4483360E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948545E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948545E-02 :DEN : DENSITY INTEGRAL = -6463.75779668 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72008 -0.11838 -0.60171 v5,v5c,v5x -0.72008 -0.11838 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84061 -0.69984 v5,v5c,v5x -1.54046 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401788 -3.6401788 -3.6334015 -3.6334015 -3.6278635 :EIG00006: -3.6263728 -2.1735599 -2.1734096 -2.1730076 -2.1730076 :EIG00011: -2.1729392 -2.1729392 -2.1723946 -2.1723664 -2.1718834 :EIG00016: -2.1718219 -1.8278356 -0.6218094 -0.6100595 -0.6100595 :EIG00021: -0.4977690 -0.3871323 0.0138354 0.0575714 0.0908458 :EIG00026: 0.0908458 0.1033165 0.1875776 0.1875776 0.2279098 :EIG00031: 0.2507560 0.2596541 0.3045834 0.3358268 0.3358268 :EIG00036: 0.5063204 0.5571360 0.5571360 0.6214806 0.6780107 :EIG00041: 0.7196184 0.7768178 0.7860358 0.8964738 0.8964738 :EIG00046: 0.9782662 1.0164698 1.1124335 1.1124335 1.1410058 :EIG00051: 1.1766110 1.1766110 1.2379770 1.2586756 1.3678304 :EIG00056: 1.3678304 1.3715230 1.3807204 1.4343644 1.6628091 :EIG00061: 1.6969729 1.7314038 1.7445747 1.7445747 1.8019213 :EIG00066: 1.8019213 1.8131060 1.8489352 1.9446269 1.9446269 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981282 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2715 1.1733 1.2089 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.847669 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769556 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.959775 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085573 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06069252 1 5 9.28211347 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29441360 0.02235720 0.00161909 0.00177862 0.01231276 0.02235720 1.21993147 0.00061866 0.00131658 0.00092245 0.00161909 0.00061866 1.19802579 -0.00154607 0.03212213 0.00177862 0.00131658 -0.00154607 1.18259907 0.03250239 0.01231276 0.00092245 0.03212213 0.03250239 1.16572260 :NCOR 6.06032150 2 5 9.28155834 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29428577 -0.02249643 0.00177889 -0.00164016 0.01231371 -0.02249643 1.21992836 -0.00128999 0.00060511 -0.00093285 0.00177889 -0.00128999 1.18320052 0.00156795 0.03246354 -0.00164016 0.00060511 0.00156795 1.19719150 -0.03210449 0.01231371 -0.00093285 0.03246354 -0.03210449 1.16571535 # Ratio to renormalize= 1.000000033291 rho-rho_expected=-0.000002230526 :SUM : SUM OF EIGENVALUES = -92.024694604 :XSUM : SUM OF EIGENVALUES = -92.029121024 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544636264 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982371775 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591385514 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865190511 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.355604609 # Tr(Sigma*G)/2= 69.8368399191 # Tr(Sigma*G)/2-Phidc= -70.5187646898 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3929233915 # Tr(log(-Gimp))= -26.9722999473 # Eimpurity= -94.2145577953 69.8368399191 :XEORB -4.73279299008 :EORB -10.366068121 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536295078 Ry :2S 001: 2S -59.470031535 Ry :2PP001: 2P* -51.171278586 Ry :2P 001: 2P -50.253937459 Ry :3S 001: 3S -6.129424592 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.514457723 0.000000000 0.000000000 740.514457723 :1S 002: 1S -860.276487978 Ry :2S 002: 2S -108.409524457 Ry :2PP002: 2P* -96.766020292 Ry :2P 002: 2P -94.078744954 Ry :3S 002: 3S -13.166650470 Ry :3PP002: 3P* -9.255640087 Ry :3P 002: 3P -8.886601011 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071015318 Ry :2S 003: 2S -25.192654456 Ry :2PP003: 2P* -19.947899828 Ry :2P 003: 2P -19.735329014 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520125 0.000000 14883.363293 14889.883418 :RTO002: 2 39.812907 0.000000 34991.543472 35031.356379 :RTO003: 3 46.725559 0.000000 5093.991493 5140.717052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741597 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686982 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778021 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686828 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241187 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001662 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000039 :DIS : CHARGE DISTANCE ( 0.0001662 for atom 1 spin 1) 0.0000732 :BIG check (qbig,qrms,qtot) 0.554D-04 0.746D-04 0.732D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.489420064543385E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19167 DISTAN 0.299D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.192D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.459D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.313D-01 0.200D+00 0.141D+00 0.313D-01 :DIRM : MEMORY 2/8 RESCALE 4.586 RED 0.851 PRED 0.888 NEXT 0.711 :INFO : DMIXM and Projections 0.313D-01 0.711D+00 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.252D-04 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.111D-02 |PRATT|= 0.124D-03 ANGLE= 6.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777970 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803494 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686926 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241189 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72515912 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.102 0.000 0.000 -225.102 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.102 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.101937880 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE965:965. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.78795 *10**21 V / m**2 V20 TOT/SRF= 0.68238 -0.04370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39397 0.00000 0.00000 -0.39397 0.00000 0.00000 0.00000 -0.39397 0.00000 0.00000 -0.39397 0.00000 0.00000 0.00000 0.78795 0.00000 0.00000 0.78795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93641 *10**21 V / m**2 V20 TOT/SRF= -1.67698 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96820 0.00000 0.00000 0.96820 0.00000 0.00000 0.00000 0.96820 0.00000 0.00000 0.96820 0.00000 0.00000 0.00000 -1.93641 0.00000 0.00000 -1.93641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12541 *10**21 V / m**2 V20 TOT/SRF= -0.97463 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56270 0.00000 0.00000 0.56270 0.00000 0.00000 0.00000 0.56270 0.00000 0.00000 0.56270 0.00000 0.00000 0.00000 -1.12541 0.00000 0.00000 -1.12541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.963030809 0.000000000 0.000000000 -965.963030809 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200837E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200837E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482438E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482438E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948606E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948606E-02 :DEN : DENSITY INTEGRAL = -6463.75847773 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72007 -0.11837 -0.60171 v5,v5c,v5x -0.72007 -0.11837 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 171 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 147 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401868 -3.6401868 -3.6334094 -3.6334094 -3.6278464 :EIG00006: -3.6263557 -2.1735568 -2.1734064 -2.1730041 -2.1730041 :EIG00011: -2.1729357 -2.1729357 -2.1723914 -2.1723632 -2.1718797 :EIG00016: -2.1718182 -1.8278265 -0.6218016 -0.6100500 -0.6100500 :EIG00021: -0.4977742 -0.3871344 0.0138364 0.0575613 0.0908454 :EIG00026: 0.0908454 0.1033032 0.1875774 0.1875774 0.2279190 :EIG00031: 0.2507653 0.2596410 0.3045721 0.3358241 0.3358241 :EIG00036: 0.5063201 0.5571396 0.5571396 0.6214805 0.6780187 :EIG00041: 0.7196125 0.7768182 0.7860412 0.8964736 0.8964736 :EIG00046: 0.9782707 1.0164798 1.1124360 1.1124360 1.1410084 :EIG00051: 1.1766113 1.1766113 1.2379762 1.2586799 1.3678301 :EIG00056: 1.3678301 1.3715252 1.3807184 1.4343601 1.6628086 :EIG00061: 1.6969676 1.7314120 1.7445744 1.7445744 1.8019209 :EIG00066: 1.8019209 1.8131094 1.8489384 1.9446291 1.9446291 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2714 1.1734 1.2089 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9561 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.855025 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769545 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.959086 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085424 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06069199 1 5 9.28211861 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29434420 0.02235910 0.00162166 0.00178482 0.01231185 0.02235910 1.21996629 0.00061885 0.00131642 0.00092228 0.00162166 0.00061885 1.19799840 -0.00154734 0.03212288 0.00178482 0.00131642 -0.00154734 1.18257672 0.03249781 0.01231185 0.00092228 0.03212288 0.03249781 1.16580638 :NCOR 6.06032083 2 5 9.28156328 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421628 -0.02249836 0.00178511 -0.00164274 0.01231279 -0.02249836 1.21996317 -0.00128984 0.00060529 -0.00093268 0.00178511 -0.00128984 1.18317816 0.00156921 0.03245894 -0.00164274 0.00060529 0.00156921 1.19716408 -0.03210522 0.01231279 -0.00093268 0.03245894 -0.03210522 1.16579914 # Ratio to renormalize= 1.000000032783 rho-rho_expected=-0.000002196483 :SUM : SUM OF EIGENVALUES = -92.024621978 :XSUM : SUM OF EIGENVALUES = -92.029048563 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544540368 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982298581 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591290350 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865118804 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.355604609 # Tr(Sigma*G)/2= 69.8368399191 # Tr(Sigma*G)/2-Phidc= -70.5187646898 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3929233915 # Tr(log(-Gimp))= -26.9722999473 # Eimpurity= -94.2145577953 69.8368399191 :XEORB -4.73279299008 :EORB -10.366068121 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536274364 Ry :2S 001: 2S -59.470014449 Ry :2PP001: 2P* -51.171260784 Ry :2P 001: 2P -50.253919725 Ry :3S 001: 3S -6.129423297 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.709924151 0.000000000 0.000000000 740.709924151 :1S 002: 1S -860.276482792 Ry :2S 002: 2S -108.409520166 Ry :2PP002: 2P* -96.766015885 Ry :2P 002: 2P -94.078740562 Ry :3S 002: 3S -13.166646813 Ry :3PP002: 3P* -9.255636450 Ry :3P 002: 3P -8.886597389 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071006682 Ry :2S 003: 2S -25.192645631 Ry :2PP003: 2P* -19.947891024 Ry :2P 003: 2P -19.735320209 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520209 0.000000 14883.362965 14889.883174 :RTO002: 2 39.812891 0.000000 34991.543439 35031.356330 :RTO003: 3 46.725543 0.000000 5093.991495 5140.717038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803960 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686878 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241114 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777970 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803494 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686926 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241189 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000962 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000106 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000055 :DIS : CHARGE DISTANCE ( 0.0000962 for atom 1 spin 1) 0.0000438 :BIG check (qbig,qrms,qtot) 0.321D-04 0.433D-04 0.438D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.057163497221913E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19171 DISTAN 0.203D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.128D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.461D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.467D-01 0.200D+00 0.229D+00 0.467D-01 :DIRM : MEMORY 3/8 RESCALE 4.608 RED 0.670 PRED 0.711 NEXT 0.437 :INFO : DMIXM and Projections 0.467D-01 0.437D+00 :DIRP : |BROYD|= 0.397D-03 |PRATT|= 0.256D-04 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.189D-02 |PRATT|= 0.124D-03 ANGLE= 10.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777842 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687072 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241185 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72516151 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.253 0.000 0.000 -225.253 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.253 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.253106658 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE966:966. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30401E+00 :EFG001: EFG = 0.77780 *10**21 V / m**2 V20 TOT/SRF= 0.67359 -0.04375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38890 0.00000 0.00000 -0.38890 0.00000 0.00000 0.00000 -0.38890 0.00000 0.00000 -0.38890 0.00000 0.00000 0.00000 0.77780 0.00000 0.00000 0.77780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93983 *10**21 V / m**2 V20 TOT/SRF= -1.67995 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96992 0.00000 0.00000 0.96992 0.00000 0.00000 0.00000 0.96992 0.00000 0.00000 0.96992 0.00000 0.00000 0.00000 -1.93983 0.00000 0.00000 -1.93983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12513 *10**21 V / m**2 V20 TOT/SRF= -0.97439 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56257 0.00000 0.00000 0.56257 0.00000 0.00000 0.00000 0.56257 0.00000 0.00000 0.56257 0.00000 0.00000 0.00000 -1.12513 0.00000 0.00000 -1.12513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.386317835 0.000000000 0.000000000 -966.386317835 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200338E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200338E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480857E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480857E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948704E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948704E-02 :DEN : DENSITY INTEGRAL = -6463.75984686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11835 -0.11835 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72006 -0.11835 -0.60171 v5,v5c,v5x -0.72006 -0.11835 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 138 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401918 -3.6401918 -3.6334143 -3.6334143 -3.6278120 :EIG00006: -3.6263212 -2.1735523 -2.1734020 -2.1729990 -2.1729990 :EIG00011: -2.1729306 -2.1729306 -2.1723869 -2.1723587 -2.1718744 :EIG00016: -2.1718128 -1.8278157 -0.6217924 -0.6100384 -0.6100384 :EIG00021: -0.4977805 -0.3871367 0.0138401 0.0575497 0.0908498 :EIG00026: 0.0908498 0.1032890 0.1875820 0.1875820 0.2279398 :EIG00031: 0.2507836 0.2596275 0.3045617 0.3358234 0.3358234 :EIG00036: 0.5063206 0.5571470 0.5571470 0.6214804 0.6780295 :EIG00041: 0.7196059 0.7768218 0.7860487 0.8964732 0.8964732 :EIG00046: 0.9782778 1.0164921 1.1124391 1.1124391 1.1410119 :EIG00051: 1.1766120 1.1766120 1.2379751 1.2586858 1.3678303 :EIG00056: 1.3678303 1.3715289 1.3807158 1.4343553 1.6628086 :EIG00061: 1.6969611 1.7314227 1.7445745 1.7445745 1.8019205 :EIG00066: 1.8019205 1.8131142 1.8489430 1.9446320 1.9446320 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2713 1.1735 1.2090 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9561 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.866680 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769546 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.958202 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085218 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06065087 1 5 9.28206462 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29422857 0.02236205 0.00162546 0.00179348 0.01231092 0.02236205 1.22001704 0.00061913 0.00131613 0.00092204 0.00162546 0.00061913 1.19794459 -0.00154929 0.03212322 0.00179348 0.00131613 -0.00154929 1.18253081 0.03249142 0.01231092 0.00092204 0.03212322 0.03249142 1.16592986 :NCOR 6.06027950 2 5 9.28150895 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29410051 -0.02250135 0.00179380 -0.00164653 0.01231185 -0.02250135 1.22001392 -0.00128954 0.00060557 -0.00093244 0.00179380 -0.00128954 1.18313222 0.00157116 0.03245255 -0.00164653 0.00060557 0.00157116 1.19711021 -0.03210555 0.01231185 -0.00093244 0.03245255 -0.03210555 1.16592264 # Ratio to renormalize= 1.000000032903 rho-rho_expected=-0.000002204496 :SUM : SUM OF EIGENVALUES = -92.024336901 :XSUM : SUM OF EIGENVALUES = -92.028763643 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544249352 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982035340 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590977654 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864843370 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.355604609 # Tr(Sigma*G)/2= 69.8368399191 # Tr(Sigma*G)/2-Phidc= -70.5187646898 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3929233915 # Tr(log(-Gimp))= -26.9722999473 # Eimpurity= -94.2145577953 69.8368399191 :XEORB -4.73279299008 :EORB -10.366068121 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536232911 Ry :2S 001: 2S -59.469978554 Ry :2PP001: 2P* -51.171223761 Ry :2P 001: 2P -50.253882809 Ry :3S 001: 3S -6.129413551 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.948882579 0.000000000 0.000000000 740.948882579 :1S 002: 1S -860.276475750 Ry :2S 002: 2S -108.409514397 Ry :2PP002: 2P* -96.766009960 Ry :2P 002: 2P -94.078734658 Ry :3S 002: 3S -13.166641592 Ry :3PP002: 3P* -9.255631252 Ry :3P 002: 3P -8.886592205 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070997000 Ry :2S 003: 2S -25.192635534 Ry :2PP003: 2P* -19.947880974 Ry :2P 003: 2P -19.735310156 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520314 0.000000 14883.362421 14889.882736 :RTO002: 2 39.812874 0.000000 34991.543400 35031.356274 :RTO003: 3 46.725534 0.000000 5093.991500 5140.717035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741963 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803753 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686881 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777842 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687072 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000804 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000174 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000053 :DIS : CHARGE DISTANCE ( 0.0000804 for atom 1 spin 1) 0.0000402 :BIG check (qbig,qrms,qtot) 0.268D-04 0.368D-04 0.402D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.400173413638629E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19176 DISTAN 0.104D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.523D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.451D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.934D-01 0.200D+00 0.124D+00 0.934D-01 :DIRM : MEMORY 4/8 RESCALE 4.509 RED 0.412 PRED 0.437 NEXT 0.809 :INFO : DMIXM and Projections 0.934D-01 0.809D+00 :DIRP : |BROYD|= 0.539D-04 |PRATT|= 0.257D-04 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.102D-03 ANGLE= 24.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803439 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687058 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72514858 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.437 0.000 0.000 -225.437 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.437 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.437435256 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE967:967. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.77946 *10**21 V / m**2 V20 TOT/SRF= 0.67503 -0.04374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38973 0.00000 0.00000 -0.38973 0.00000 0.00000 0.00000 -0.38973 0.00000 0.00000 -0.38973 0.00000 0.00000 0.00000 0.77946 0.00000 0.00000 0.77946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.94003 *10**21 V / m**2 V20 TOT/SRF= -1.68011 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97001 0.00000 0.00000 0.97001 0.00000 0.00000 0.00000 0.97001 0.00000 0.00000 0.97001 0.00000 0.00000 0.00000 -1.94003 0.00000 0.00000 -1.94003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12505 *10**21 V / m**2 V20 TOT/SRF= -0.97432 -0.03390 V22 TOT/SRF= 0.00000 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 -1.12505 0.00000 0.00000 -1.12505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.058325624 0.000000000 0.000000000 -966.058325624 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200270E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200270E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480662E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480662E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948703E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948703E-02 :DEN : DENSITY INTEGRAL = -6463.75980456 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72007 -0.11836 -0.60171 v5,v5c,v5x -0.72007 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 170 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 146 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401849 -3.6401849 -3.6334074 -3.6334074 -3.6278114 :EIG00006: -3.6263206 -2.1735525 -2.1734022 -2.1729991 -2.1729991 :EIG00011: -2.1729307 -2.1729307 -2.1723871 -2.1723589 -2.1718744 :EIG00016: -2.1718129 -1.8278234 -0.6217990 -0.6100463 -0.6100463 :EIG00021: -0.4977760 -0.3871341 0.0138422 0.0575564 0.0908542 :EIG00026: 0.0908542 0.1032984 0.1875863 0.1875863 0.2279426 :EIG00031: 0.2507834 0.2596359 0.3045702 0.3358277 0.3358277 :EIG00036: 0.5063215 0.5571472 0.5571472 0.6214809 0.6780246 :EIG00041: 0.7196102 0.7768251 0.7860455 0.8964730 0.8964730 :EIG00046: 0.9782764 1.0164844 1.1124373 1.1124373 1.1410107 :EIG00051: 1.1766122 1.1766122 1.2379755 1.2586833 1.3678310 :EIG00056: 1.3678310 1.3715284 1.3807175 1.4343586 1.6628101 :EIG00061: 1.6969650 1.7314173 1.7445751 1.7445751 1.8019209 :EIG00066: 1.8019209 1.8131126 1.8489414 1.9446309 1.9446309 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981242 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2713 1.1734 1.2090 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.864931 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769558 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.958558 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085298 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06062737 1 5 9.28202698 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29424019 0.02236158 0.00162457 0.00179099 0.01231159 0.02236158 1.22000672 0.00061906 0.00131615 0.00092211 0.00162457 0.00061906 1.19794615 -0.00154899 0.03212228 0.00179099 0.00131615 -0.00154899 1.18253065 0.03249324 0.01231159 0.00092211 0.03212228 0.03249324 1.16590365 :NCOR 6.06025602 2 5 9.28147135 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29411214 -0.02250088 0.00179131 -0.00164564 0.01231252 -0.02250088 1.22000361 -0.00128956 0.00060550 -0.00093251 0.00179131 -0.00128956 1.18313207 0.00157086 0.03245438 -0.00164564 0.00060550 0.00157086 1.19711178 -0.03210462 0.01231252 -0.00093251 0.03245438 -0.03210462 1.16589643 # Ratio to renormalize= 1.000000032917 rho-rho_expected=-0.000002205459 :SUM : SUM OF EIGENVALUES = -92.024218571 :XSUM : SUM OF EIGENVALUES = -92.028645189 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544161629 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981929941 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590876876 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864731240 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.355604609 # Tr(Sigma*G)/2= 69.8368399191 # Tr(Sigma*G)/2-Phidc= -70.5187646898 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3929233915 # Tr(log(-Gimp))= -26.9722999473 # Eimpurity= -94.2145577953 69.8368399191 :XEORB -4.73279299008 :EORB -10.366068121 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536237381 Ry :2S 001: 2S -59.469980698 Ry :2PP001: 2P* -51.171226301 Ry :2P 001: 2P -50.253885312 Ry :3S 001: 3S -6.129409095 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.763238605 0.000000000 0.000000000 740.763238605 :1S 002: 1S -860.276477214 Ry :2S 002: 2S -108.409515553 Ry :2PP002: 2P* -96.766011175 Ry :2P 002: 2P -94.078735865 Ry :3S 002: 3S -13.166641845 Ry :3PP002: 3P* -9.255631490 Ry :3P 002: 3P -8.886592423 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071005241 Ry :2S 003: 2S -25.192643626 Ry :2PP003: 2P* -19.947889084 Ry :2P 003: 2P -19.735318265 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520257 0.000000 14883.362564 14889.882821 :RTO002: 2 39.812854 0.000000 34991.543430 35031.356284 :RTO003: 3 46.725559 0.000000 5093.991502 5140.717061 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742350 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687007 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803439 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687058 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000738 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000068 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000012 :DIS : CHARGE DISTANCE ( 0.0000738 for atom 1 spin 1) 0.0000325 :BIG check (qbig,qrms,qtot) 0.246D-04 0.331D-04 0.325D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.144539758176796E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19177 DISTAN 0.654D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.399D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.452D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.124D+00 0.200D+00 0.392D+00 0.124D+00 :DIRM : MEMORY 5/8 RESCALE 4.521 RED 0.755 PRED 0.809 NEXT 0.255 :INFO : DMIXM and Projections 0.124D+00 0.255D+00 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.215D-04 ANGLE= 24.3 DEGREES :DIRB : |BROYD|= 0.532D-03 |PRATT|= 0.102D-03 ANGLE= 26.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687054 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241159 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72513679 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.295 0.000 0.000 -225.295 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.295 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.295087019 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE968:968. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.78312 *10**21 V / m**2 V20 TOT/SRF= 0.67820 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39156 0.00000 0.00000 -0.39156 0.00000 0.00000 0.00000 -0.39156 0.00000 0.00000 -0.39156 0.00000 0.00000 0.00000 0.78312 0.00000 0.00000 0.78312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.94053 *10**21 V / m**2 V20 TOT/SRF= -1.68055 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97026 0.00000 0.00000 0.97026 0.00000 0.00000 0.00000 0.97026 0.00000 0.00000 0.97026 0.00000 0.00000 0.00000 -1.94053 0.00000 0.00000 -1.94053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12487 *10**21 V / m**2 V20 TOT/SRF= -0.97417 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56244 0.00000 0.00000 0.56244 0.00000 0.00000 0.00000 0.56244 0.00000 0.00000 0.56244 0.00000 0.00000 0.00000 -1.12487 0.00000 0.00000 -1.12487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.535778278 0.000000000 0.000000000 -965.535778278 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200127E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200127E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480221E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480221E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948709E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948709E-02 :DEN : DENSITY INTEGRAL = -6463.75919421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72008 -0.11837 -0.60170 v5,v5c,v5x -0.72008 -0.11837 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 163 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401833 -3.6401833 -3.6334059 -3.6334059 -3.6278230 :EIG00006: -3.6263323 -2.1735523 -2.1734019 -2.1729986 -2.1729986 :EIG00011: -2.1729302 -2.1729302 -2.1723867 -2.1723586 -2.1718738 :EIG00016: -2.1718122 -1.8278335 -0.6218079 -0.6100569 -0.6100569 :EIG00021: -0.4977692 -0.3871302 0.0138430 0.0575630 0.0908547 :EIG00026: 0.0908547 0.1033068 0.1875867 0.1875867 0.2279376 :EIG00031: 0.2507771 0.2596414 0.3045757 0.3358305 0.3358305 :EIG00036: 0.5063217 0.5571446 0.5571446 0.6214818 0.6780176 :EIG00041: 0.7196145 0.7768271 0.7860406 0.8964730 0.8964730 :EIG00046: 0.9782734 1.0164739 1.1124348 1.1124348 1.1410089 :EIG00051: 1.1766123 1.1766123 1.2379760 1.2586796 1.3678313 :EIG00056: 1.3678313 1.3715269 1.3807200 1.4343624 1.6628120 :EIG00061: 1.6969701 1.7314095 1.7445756 1.7445756 1.8019217 :EIG00066: 1.8019217 1.8131101 1.8489391 1.9446293 1.9446293 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2713 1.1734 1.2089 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.861039 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769556 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.958950 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06064730 1 5 9.28205487 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29427468 0.02236062 0.00162316 0.00178765 0.01231213 0.02236062 1.21999094 0.00061894 0.00131626 0.00092225 0.00162316 0.00061894 1.19796943 -0.00154839 0.03212176 0.00178765 0.00131626 -0.00154839 1.18255010 0.03249568 0.01231213 0.00092225 0.03212176 0.03249568 1.16586214 :NCOR 6.06027603 2 5 9.28149936 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29414669 -0.02249990 0.00178795 -0.00164424 0.01231306 -0.02249990 1.21998783 -0.00128967 0.00060539 -0.00093264 0.00178795 -0.00128967 1.18315153 0.00157026 0.03245681 -0.00164424 0.00060539 0.00157026 1.19713508 -0.03210410 0.01231306 -0.00093264 0.03245681 -0.03210410 1.16585491 # Ratio to renormalize= 1.000000032914 rho-rho_expected=-0.000002205255 :SUM : SUM OF EIGENVALUES = -92.024260139 :XSUM : SUM OF EIGENVALUES = -92.028686628 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544216111 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981960148 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590942591 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864771512 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.355604609 # Tr(Sigma*G)/2= 69.8368399191 # Tr(Sigma*G)/2-Phidc= -70.5187646898 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3929233915 # Tr(log(-Gimp))= -26.9722999473 # Eimpurity= -94.2145577953 69.8368399191 :XEORB -4.73279299008 :EORB -10.366068121 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536262563 Ry :2S 001: 2S -59.470000900 Ry :2PP001: 2P* -51.171247383 Ry :2P 001: 2P -50.253906313 Ry :3S 001: 3S -6.129412910 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.466012349 0.000000000 0.000000000 740.466012349 :1S 002: 1S -860.276478680 Ry :2S 002: 2S -108.409516641 Ry :2PP002: 2P* -96.766012340 Ry :2P 002: 2P -94.078737020 Ry :3S 002: 3S -13.166641557 Ry :3PP002: 3P* -9.255631177 Ry :3P 002: 3P -8.886592079 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071015709 Ry :2S 003: 2S -25.192654075 Ry :2PP003: 2P* -19.947899536 Ry :2P 003: 2P -19.735328716 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520177 0.000000 14883.362921 14889.883099 :RTO002: 2 39.812798 0.000000 34991.543475 35031.356272 :RTO003: 3 46.725581 0.000000 5093.991503 5140.717084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241192 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687054 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241159 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000234 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000040 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000032 :DIS : CHARGE DISTANCE ( 0.0000234 for atom 1 spin 1) 0.0000116 :BIG check (qbig,qrms,qtot) 0.782D-05 0.107D-04 0.116D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.005886656173771E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.142D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.101D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.458D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.247D+00 0.200D+00 0.198D+00 0.198D+00 :DIRM : MEMORY 6/8 RESCALE 4.577 RED 0.251 PRED 0.255 NEXT 0.506 :INFO : DMIXM and Projections 0.198D+00 0.506D+00 :DIRP : |BROYD|= 0.106D-04 |PRATT|= 0.753D-05 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.493D-04 |PRATT|= 0.411D-04 ANGLE= 25.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.198 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777941 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687043 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241169 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72514064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.070 0.000 0.000 -225.070 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.070 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.069765929 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE969:969. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.78394 *10**21 V / m**2 V20 TOT/SRF= 0.67892 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39197 0.00000 0.00000 -0.39197 0.00000 0.00000 0.00000 -0.39197 0.00000 0.00000 -0.39197 0.00000 0.00000 0.00000 0.78394 0.00000 0.00000 0.78394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.94054 *10**21 V / m**2 V20 TOT/SRF= -1.68056 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97027 0.00000 0.00000 0.97027 0.00000 0.00000 0.00000 0.97027 0.00000 0.00000 0.97027 0.00000 0.00000 0.00000 -1.94054 0.00000 0.00000 -1.94054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12486 *10**21 V / m**2 V20 TOT/SRF= -0.97416 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56243 0.00000 0.00000 0.56243 0.00000 0.00000 0.00000 0.56243 0.00000 0.00000 0.56243 0.00000 0.00000 0.00000 -1.12486 0.00000 0.00000 -1.12486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.612559706 0.000000000 0.000000000 -965.612559706 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200124E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200124E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480214E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480214E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948714E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948714E-02 :DEN : DENSITY INTEGRAL = -6463.75916784 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72008 -0.11837 -0.60171 v5,v5c,v5x -0.72008 -0.11837 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401829 -3.6401829 -3.6334055 -3.6334055 -3.6278254 :EIG00006: -3.6263346 -2.1735536 -2.1734033 -2.1729999 -2.1729999 :EIG00011: -2.1729315 -2.1729315 -2.1723881 -2.1723599 -2.1718752 :EIG00016: -2.1718136 -1.8278309 -0.6218056 -0.6100542 -0.6100542 :EIG00021: -0.4977707 -0.3871313 0.0138422 0.0575627 0.0908532 :EIG00026: 0.0908532 0.1033067 0.1875852 0.1875852 0.2279358 :EIG00031: 0.2507763 0.2596417 0.3045761 0.3358292 0.3358292 :EIG00036: 0.5063215 0.5571439 0.5571439 0.6214816 0.6780187 :EIG00041: 0.7196139 0.7768258 0.7860415 0.8964734 0.8964734 :EIG00046: 0.9782733 1.0164762 1.1124355 1.1124355 1.1410092 :EIG00051: 1.1766124 1.1766124 1.2379761 1.2586803 1.3678311 :EIG00056: 1.3678311 1.3715270 1.3807191 1.4343617 1.6628112 :EIG00061: 1.6969692 1.7314109 1.7445753 1.7445753 1.8019218 :EIG00066: 1.8019218 1.8131103 1.8489394 1.9446295 1.9446295 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981250 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2713 1.1734 1.2089 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.860238 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769557 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.958913 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724117 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085395 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06064859 1 5 9.28205643 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29428121 0.02236038 0.00162306 0.00178745 0.01231203 0.02236038 1.21998540 0.00061895 0.00131628 0.00092225 0.00162306 0.00061895 1.19797375 -0.00154817 0.03212204 0.00178745 0.00131628 -0.00154817 1.18255401 0.03249589 0.01231203 0.00092225 0.03212204 0.03249589 1.16585422 :NCOR 6.06027733 2 5 9.28150094 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29415322 -0.02249965 0.00178775 -0.00164414 0.01231297 -0.02249965 1.21998228 -0.00128970 0.00060539 -0.00093265 0.00178775 -0.00128970 1.18315544 0.00157005 0.03245702 -0.00164414 0.00060539 0.00157005 1.19713940 -0.03210438 0.01231297 -0.00093265 0.03245702 -0.03210438 1.16584699 # Ratio to renormalize= 1.000000032831 rho-rho_expected=-0.000002199705 :SUM : SUM OF EIGENVALUES = -92.024300636 :XSUM : SUM OF EIGENVALUES = -92.028727158 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544253121 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982001839 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590978440 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864809686 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.355604609 # Tr(Sigma*G)/2= 69.8368399191 # Tr(Sigma*G)/2-Phidc= -70.5187646898 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3929233915 # Tr(log(-Gimp))= -26.9722999473 # Eimpurity= -94.2145577953 69.8368399191 :XEORB -4.73279299008 :EORB -10.366068121 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536260829 Ry :2S 001: 2S -59.469999621 Ry :2PP001: 2P* -51.171246021 Ry :2P 001: 2P -50.253904958 Ry :3S 001: 3S -6.129413350 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.509025205 0.000000000 0.000000000 740.509025205 :1S 002: 1S -860.276479885 Ry :2S 002: 2S -108.409517879 Ry :2PP002: 2P* -96.766013568 Ry :2P 002: 2P -94.078738249 Ry :3S 002: 3S -13.166642941 Ry :3PP002: 3P* -9.255632557 Ry :3P 002: 3P -8.886593459 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071012236 Ry :2S 003: 2S -25.192650877 Ry :2PP003: 2P* -19.947896307 Ry :2P 003: 2P -19.735325489 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520189 0.000000 14883.362884 14889.883073 :RTO002: 2 39.812826 0.000000 34991.543472 35031.356298 :RTO003: 3 46.725570 0.000000 5093.991499 5140.717070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742192 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686994 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241174 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777941 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687043 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241169 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000031 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000005 :DIS : CHARGE DISTANCE ( 0.0000173 for atom 1 spin 1) 0.0000082 :BIG check (qbig,qrms,qtot) 0.575D-05 0.784D-05 0.821D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.273916597228062E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.674D-05 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.638D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.468D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.314D+00 0.200D+00 0.822D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.683 RED 0.628 PRED 0.506 NEXT 0.122 :INFO : DMIXM and Projections 0.200D+00 0.122D+00 :DIRP : |BROYD|= 0.689D-05 |PRATT|= 0.371D-05 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 0.334D-04 |PRATT|= 0.262D-04 ANGLE= 30.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777946 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803407 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687033 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72514209 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.104 0.000 0.000 -225.104 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.104 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.103534501 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE970:970. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.78446 *10**21 V / m**2 V20 TOT/SRF= 0.67936 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39223 0.00000 0.00000 -0.39223 0.00000 0.00000 0.00000 -0.39223 0.00000 0.00000 -0.39223 0.00000 0.00000 0.00000 0.78446 0.00000 0.00000 0.78446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.94054 *10**21 V / m**2 V20 TOT/SRF= -1.68055 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97027 0.00000 0.00000 0.97027 0.00000 0.00000 0.00000 0.97027 0.00000 0.00000 0.97027 0.00000 0.00000 0.00000 -1.94054 0.00000 0.00000 -1.94054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12485 *10**21 V / m**2 V20 TOT/SRF= -0.97415 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56243 0.00000 0.00000 0.56243 0.00000 0.00000 0.00000 0.56243 0.00000 0.00000 0.56243 0.00000 0.00000 0.00000 -1.12485 0.00000 0.00000 -1.12485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.646660702 0.000000000 0.000000000 -965.646660702 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200119E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200119E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480212E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480212E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948717E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948717E-02 :DEN : DENSITY INTEGRAL = -6463.75923309 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72007 -0.11837 -0.60171 v5,v5c,v5x -0.72007 -0.11837 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 170 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401810 -3.6401810 -3.6334036 -3.6334036 -3.6278251 :EIG00006: -3.6263344 -2.1735545 -2.1734042 -2.1730008 -2.1730008 :EIG00011: -2.1729324 -2.1729324 -2.1723890 -2.1723608 -2.1718760 :EIG00016: -2.1718144 -1.8278300 -0.6218048 -0.6100533 -0.6100533 :EIG00021: -0.4977713 -0.3871319 0.0138422 0.0575634 0.0908534 :EIG00026: 0.0908534 0.1033080 0.1875854 0.1875854 0.2279361 :EIG00031: 0.2507766 0.2596435 0.3045780 0.3358292 0.3358292 :EIG00036: 0.5063216 0.5571440 0.5571440 0.6214814 0.6780190 :EIG00041: 0.7196141 0.7768255 0.7860418 0.8964736 0.8964736 :EIG00046: 0.9782733 1.0164770 1.1124358 1.1124358 1.1410092 :EIG00051: 1.1766124 1.1766124 1.2379762 1.2586806 1.3678311 :EIG00056: 1.3678311 1.3715271 1.3807187 1.4343617 1.6628109 :EIG00061: 1.6969690 1.7314114 1.7445752 1.7445752 1.8019219 :EIG00066: 1.8019219 1.8131104 1.8489396 1.9446295 1.9446295 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981339 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2714 1.1730 1.2098 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.874850 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.951313 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724106 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1852 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084620 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06071621 1 5 9.27089174 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29437091 0.02242698 0.00162996 0.00179329 0.01230058 0.02242698 1.22091387 0.00061912 0.00131178 0.00091984 0.00162996 0.00061912 1.19702513 -0.00156371 0.03162239 0.00179329 0.00131178 -0.00156371 1.18298572 0.03231973 0.01230058 0.00091984 0.03162239 0.03231973 1.16542058 :NCOR 6.06049200 2 5 9.27054923 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29428567 -0.02250133 0.00179787 -0.00164206 0.01229752 -0.02250133 1.22091301 -0.00129747 0.00061395 -0.00092605 0.00179787 -0.00129747 1.18235175 0.00157566 0.03230943 -0.00164206 0.00061395 0.00157566 1.19752853 -0.03161759 0.01229752 -0.00092605 0.03230943 -0.03161759 1.16541304 # Ratio to renormalize= 1.000000032904 rho-rho_expected=-0.000002204583 :SUM : SUM OF EIGENVALUES = -92.023874328 :XSUM : SUM OF EIGENVALUES = -92.028305647 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543910026 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981345408 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590870265 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864867266 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345156135 # Tr(Sigma*G)/2= 69.8225048371 # Tr(Sigma*G)/2-Phidc= -70.522651298 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3928875245 # Tr(log(-Gimp))= -26.968232806 # Eimpurity= -94.2164571478 69.8225048371 :XEORB -4.7327903539 :EORB -10.3666394419 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536257466 Ry :2S 001: 2S -59.469996585 Ry :2PP001: 2P* -51.171242920 Ry :2P 001: 2P -50.253901863 Ry :3S 001: 3S -6.129411856 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.528192288 0.000000000 0.000000000 740.528192288 :1S 002: 1S -860.276480527 Ry :2S 002: 2S -108.409518559 Ry :2PP002: 2P* -96.766014235 Ry :2P 002: 2P -94.078738918 Ry :3S 002: 3S -13.166643816 Ry :3PP002: 3P* -9.255633430 Ry :3P 002: 3P -8.886594335 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071010971 Ry :2S 003: 2S -25.192649706 Ry :2PP003: 2P* -19.947895125 Ry :2P 003: 2P -19.735324308 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520144 0.000000 14883.362850 14889.882994 :RTO002: 2 39.813169 0.000000 34991.543468 35031.356637 :RTO003: 3 46.725603 0.000000 5093.991498 5140.717101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740159 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804373 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687178 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241062 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777946 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803407 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687033 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000159 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000063 :DIS : CHARGE DISTANCE ( 0.0003709 for atom 1 spin 1) 0.0001560 :BIG check (qbig,qrms,qtot) 0.124D-03 0.166D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.054527760811480E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.247D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.191D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687037 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72529897 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.118 0.000 0.000 -225.118 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.118 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.118468414 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE971:971. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.78483 *10**21 V / m**2 V20 TOT/SRF= 0.67969 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39242 0.00000 0.00000 -0.39242 0.00000 0.00000 0.00000 -0.39242 0.00000 0.00000 -0.39242 0.00000 0.00000 0.00000 0.78483 0.00000 0.00000 0.78483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.94034 *10**21 V / m**2 V20 TOT/SRF= -1.68039 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97017 0.00000 0.00000 0.97017 0.00000 0.00000 0.00000 0.97017 0.00000 0.00000 0.97017 0.00000 0.00000 0.00000 -1.94034 0.00000 0.00000 -1.94034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12483 *10**21 V / m**2 V20 TOT/SRF= -0.97413 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56242 0.00000 0.00000 0.56242 0.00000 0.00000 0.00000 0.56242 0.00000 0.00000 0.56242 0.00000 0.00000 0.00000 -1.12483 0.00000 0.00000 -1.12483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.673249429 0.000000000 0.000000000 -965.673249429 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200055E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200055E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480177E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480177E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948724E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948724E-02 :DEN : DENSITY INTEGRAL = -6463.75960259 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72007 -0.11837 -0.60171 v5,v5c,v5x -0.72007 -0.11837 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401746 -3.6401746 -3.6333971 -3.6333971 -3.6278203 :EIG00006: -3.6263295 -2.1735545 -2.1734042 -2.1730009 -2.1730009 :EIG00011: -2.1729325 -2.1729325 -2.1723890 -2.1723608 -2.1718761 :EIG00016: -2.1718146 -1.8278298 -0.6218048 -0.6100531 -0.6100531 :EIG00021: -0.4977716 -0.3871319 0.0138432 0.0575659 0.0908561 :EIG00026: 0.0908561 0.1033125 0.1875882 0.1875882 0.2279400 :EIG00031: 0.2507794 0.2596490 0.3045840 0.3358308 0.3358308 :EIG00036: 0.5063226 0.5571455 0.5571455 0.6214814 0.6780193 :EIG00041: 0.7196153 0.7768264 0.7860422 0.8964738 0.8964738 :EIG00046: 0.9782736 1.0164773 1.1124360 1.1124360 1.1410094 :EIG00051: 1.1766125 1.1766125 1.2379765 1.2586807 1.3678315 :EIG00056: 1.3678315 1.3715277 1.3807185 1.4343625 1.6628108 :EIG00061: 1.6969689 1.7314118 1.7445753 1.7445753 1.8019220 :EIG00066: 1.8019220 1.8131106 1.8489398 1.9446298 1.9446298 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981309 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2714 1.1730 1.2098 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.874436 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.951426 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724108 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1852 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084610 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06068544 1 5 9.27084420 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29436984 0.02242678 0.00162979 0.00179255 0.01230082 0.02242678 1.22090621 0.00061913 0.00131177 0.00091984 0.00162979 0.00061913 1.19701907 -0.00156364 0.03162208 0.00179255 0.00131177 -0.00156364 1.18297963 0.03232033 0.01230082 0.00091984 0.03162208 0.03232033 1.16541068 :NCOR 6.06046122 2 5 9.27050169 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29428460 -0.02250113 0.00179712 -0.00164188 0.01229776 -0.02250113 1.22090535 -0.00129745 0.00061395 -0.00092605 0.00179712 -0.00129745 1.18234566 0.00157559 0.03231003 -0.00164188 0.00061395 0.00157559 1.19752247 -0.03161728 0.01229776 -0.00092605 0.03231003 -0.03161728 1.16540314 # Ratio to renormalize= 1.000000033052 rho-rho_expected=-0.000002214505 :SUM : SUM OF EIGENVALUES = -92.023738542 :XSUM : SUM OF EIGENVALUES = -92.028169844 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543791449 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981228806 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590732487 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864735301 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345156135 # Tr(Sigma*G)/2= 69.8225048371 # Tr(Sigma*G)/2-Phidc= -70.522651298 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3928875245 # Tr(log(-Gimp))= -26.968232806 # Eimpurity= -94.2164571478 69.8225048371 :XEORB -4.7327903539 :EORB -10.3666394419 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536246082 Ry :2S 001: 2S -59.469985768 Ry :2PP001: 2P* -51.171231957 Ry :2P 001: 2P -50.253890914 Ry :3S 001: 3S -6.129405612 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.542536611 0.000000000 0.000000000 740.542536611 :1S 002: 1S -860.276480487 Ry :2S 002: 2S -108.409518577 Ry :2PP002: 2P* -96.766014246 Ry :2P 002: 2P -94.078738930 Ry :3S 002: 3S -13.166643858 Ry :3PP002: 3P* -9.255633473 Ry :3P 002: 3P -8.886594378 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071010924 Ry :2S 003: 2S -25.192649642 Ry :2PP003: 2P* -19.947895063 Ry :2P 003: 2P -19.735324246 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520149 0.000000 14883.362752 14889.882900 :RTO002: 2 39.813183 0.000000 34991.543466 35031.356649 :RTO003: 3 46.725608 0.000000 5093.991498 5140.717106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804071 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687287 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241076 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777894 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687037 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0003110 for atom 1 spin 1) 0.0001338 :BIG check (qbig,qrms,qtot) 0.104D-03 0.139D-03 0.134D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.942504889962653E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.242D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.176D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.509D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.271D-01 0.200D+00 0.138D+00 0.271D-01 :DIRM : MEMORY 1/8 RESCALE 5.089 RED 0.923 PRED 1.000 NEXT 0.723 :INFO : DMIXM and Projections 0.271D-01 0.723D+00 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.196D-04 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.636D-03 |PRATT|= 0.988D-04 ANGLE= 0.3 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777603 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687082 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72528760 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.131 0.000 0.000 -225.131 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.131 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.130712818 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE972:972. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.78732 *10**21 V / m**2 V20 TOT/SRF= 0.68184 -0.04372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39366 0.00000 0.00000 -0.39366 0.00000 0.00000 0.00000 -0.39366 0.00000 0.00000 -0.39366 0.00000 0.00000 0.00000 0.78732 0.00000 0.00000 0.78732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93905 *10**21 V / m**2 V20 TOT/SRF= -1.67927 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96953 0.00000 0.00000 0.96953 0.00000 0.00000 0.00000 0.96953 0.00000 0.00000 0.96953 0.00000 0.00000 0.00000 -1.93905 0.00000 0.00000 -1.93905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12469 *10**21 V / m**2 V20 TOT/SRF= -0.97401 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56234 0.00000 0.00000 0.56234 0.00000 0.00000 0.00000 0.56234 0.00000 0.00000 0.56234 0.00000 0.00000 0.00000 -1.12469 0.00000 0.00000 -1.12469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.887867784 0.000000000 0.000000000 -965.887867784 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199610E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199610E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479924E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479924E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948772E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948772E-02 :DEN : DENSITY INTEGRAL = -6463.76165203 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72007 -0.11836 -0.60171 v5,v5c,v5x -0.72007 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 135 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 147 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401409 -3.6401409 -3.6333633 -3.6333633 -3.6277973 :EIG00006: -3.6263065 -2.1735531 -2.1734028 -2.1730002 -2.1730002 :EIG00011: -2.1729318 -2.1729318 -2.1723876 -2.1723595 -2.1718756 :EIG00016: -2.1718140 -1.8278269 -0.6218026 -0.6100497 -0.6100497 :EIG00021: -0.4977739 -0.3871324 0.0138476 0.0575783 0.0908687 :EIG00026: 0.0908687 0.1033351 0.1876014 0.1876014 0.2279586 :EIG00031: 0.2507937 0.2596775 0.3046154 0.3358377 0.3358377 :EIG00036: 0.5063281 0.5571540 0.5571540 0.6214812 0.6780224 :EIG00041: 0.7196207 0.7768297 0.7860451 0.8964753 0.8964753 :EIG00046: 0.9782752 1.0164813 1.1124382 1.1124382 1.1410109 :EIG00051: 1.1766135 1.1766135 1.2379778 1.2586819 1.3678330 :EIG00056: 1.3678330 1.3715309 1.3807173 1.4343661 1.6628092 :EIG00061: 1.6969665 1.7314153 1.7445752 1.7445752 1.8019230 :EIG00066: 1.8019230 1.8131125 1.8489416 1.9446315 1.9446315 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0487 0.0291 2.1340 4.3369 0.0000 1.2714 1.1729 1.2098 2.3946 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.871585 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.951989 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084532 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06053066 1 5 9.27060491 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29436988 0.02242554 0.00162888 0.00178872 0.01230192 0.02242554 1.22086088 0.00061915 0.00131171 0.00091985 0.00162888 0.00061915 1.19699247 -0.00156328 0.03162083 0.00178872 0.00131171 -0.00156328 1.18295261 0.03232346 0.01230192 0.00091985 0.03162083 0.03232346 1.16535482 :NCOR 6.06030644 2 5 9.27026239 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29428464 -0.02249989 0.00179329 -0.00164098 0.01229886 -0.02249989 1.22086002 -0.00129740 0.00061398 -0.00092606 0.00179329 -0.00129740 1.18231862 0.00157524 0.03231317 -0.00164098 0.00061398 0.00157524 1.19749588 -0.03161603 0.01229886 -0.00092606 0.03231317 -0.03161603 1.16534728 # Ratio to renormalize= 1.000000033125 rho-rho_expected=-0.000002219357 :SUM : SUM OF EIGENVALUES = -92.023022922 :XSUM : SUM OF EIGENVALUES = -92.027454199 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543156727 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980611900 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589999026 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864036142 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345156135 # Tr(Sigma*G)/2= 69.8225048371 # Tr(Sigma*G)/2-Phidc= -70.522651298 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3928875245 # Tr(log(-Gimp))= -26.968232806 # Eimpurity= -94.2164571478 69.8225048371 :XEORB -4.7327903539 :EORB -10.3666394419 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536184726 Ry :2S 001: 2S -59.469927403 Ry :2PP001: 2P* -51.171172781 Ry :2P 001: 2P -50.253831818 Ry :3S 001: 3S -6.129373477 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.658289917 0.000000000 0.000000000 740.658289917 :1S 002: 1S -860.276478488 Ry :2S 002: 2S -108.409517112 Ry :2PP002: 2P* -96.766012713 Ry :2P 002: 2P -94.078737406 Ry :3S 002: 3S -13.166642796 Ry :3PP002: 3P* -9.255632423 Ry :3P 002: 3P -8.886593338 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071008600 Ry :2S 003: 2S -25.192647249 Ry :2PP003: 2P* -19.947892681 Ry :2P 003: 2P -19.735321863 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520195 0.000000 14883.362191 14889.882386 :RTO002: 2 39.813245 0.000000 34991.543445 35031.356690 :RTO003: 3 46.725630 0.000000 5093.991499 5140.717130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802590 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687808 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241134 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777603 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687082 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000554 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000474 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000025 :DIS : CHARGE DISTANCE ( 0.0000554 for atom 1 spin 1) 0.0000416 :BIG check (qbig,qrms,qtot) 0.185D-04 0.326D-04 0.416D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.275052304691065E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.213D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.119D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.482D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.396D-01 0.200D+00 0.112D+00 0.396D-01 :DIRM : MEMORY 2/8 RESCALE 4.821 RED 0.684 PRED 0.723 NEXT 0.894 :INFO : DMIXM and Projections 0.396D-01 0.894D+00 :DIRP : |BROYD|= 0.838D-04 |PRATT|= 0.239D-04 ANGLE= 5.6 DEGREES :DIRB : |BROYD|= 0.365D-03 |PRATT|= 0.986D-04 ANGLE= 16.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777566 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803487 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687156 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241148 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72523184 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.230 0.000 0.000 -225.230 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.230 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.229577867 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE973:973. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.78874 *10**21 V / m**2 V20 TOT/SRF= 0.68307 -0.04374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39437 0.00000 0.00000 -0.39437 0.00000 0.00000 0.00000 -0.39437 0.00000 0.00000 -0.39437 0.00000 0.00000 0.00000 0.78874 0.00000 0.00000 0.78874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93823 *10**21 V / m**2 V20 TOT/SRF= -1.67855 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96911 0.00000 0.00000 0.96911 0.00000 0.00000 0.00000 0.96911 0.00000 0.00000 0.96911 0.00000 0.00000 0.00000 -1.93823 0.00000 0.00000 -1.93823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12458 *10**21 V / m**2 V20 TOT/SRF= -0.97392 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56229 0.00000 0.00000 0.56229 0.00000 0.00000 0.00000 0.56229 0.00000 0.00000 0.56229 0.00000 0.00000 0.00000 -1.12458 0.00000 0.00000 -1.12458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.083953288 0.000000000 0.000000000 -966.083953288 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199300E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199300E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479714E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479714E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948805E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948805E-02 :DEN : DENSITY INTEGRAL = -6463.76193895 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72006 -0.11836 -0.60171 v5,v5c,v5x -0.72006 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 162 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 145 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401413 -3.6401413 -3.6333636 -3.6333636 -3.6278039 :EIG00006: -3.6263131 -2.1735493 -2.1733990 -2.1729968 -2.1729968 :EIG00011: -2.1729284 -2.1729284 -2.1723839 -2.1723557 -2.1718724 :EIG00016: -2.1718108 -1.8278213 -0.6217978 -0.6100438 -0.6100438 :EIG00021: -0.4977767 -0.3871332 0.0138454 0.0575756 0.0908645 :EIG00026: 0.0908645 0.1033327 0.1875974 0.1875974 0.2279535 :EIG00031: 0.2507923 0.2596761 0.3046152 0.3358343 0.3358343 :EIG00036: 0.5063289 0.5571546 0.5571546 0.6214813 0.6780265 :EIG00041: 0.7196183 0.7768262 0.7860476 0.8964761 0.8964761 :EIG00046: 0.9782757 1.0164875 1.1124401 1.1124401 1.1410124 :EIG00051: 1.1766139 1.1766139 1.2379779 1.2586834 1.3678322 :EIG00056: 1.3678322 1.3715319 1.3807164 1.4343650 1.6628077 :EIG00061: 1.6969625 1.7314193 1.7445744 1.7445744 1.8019234 :EIG00066: 1.8019234 1.8131142 1.8489431 1.9446332 1.9446332 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981191 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4709 6.0487 0.0291 2.1340 4.3369 0.0000 1.2715 1.1729 1.2097 2.3946 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.869686 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769624 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.951926 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084459 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06055053 1 5 9.27063498 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29438591 0.02242493 0.00162888 0.00178890 0.01230147 0.02242493 1.22084667 0.00061918 0.00131179 0.00091985 0.00162888 0.00061918 1.19700727 -0.00156329 0.03162193 0.00178890 0.00131179 -0.00156329 1.18296665 0.03232342 0.01230147 0.00091985 0.03162193 0.03232342 1.16534403 :NCOR 6.06032634 2 5 9.27029250 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29430069 -0.02249928 0.00179347 -0.00164097 0.01229841 -0.02249928 1.22084581 -0.00129748 0.00061400 -0.00092607 0.00179347 -0.00129748 1.18233266 0.00157525 0.03231313 -0.00164097 0.00061400 0.00157525 1.19751069 -0.03161714 0.01229841 -0.00092607 0.03231313 -0.03161714 1.16533649 # Ratio to renormalize= 1.000000032871 rho-rho_expected=-0.000002202338 :SUM : SUM OF EIGENVALUES = -92.023017021 :XSUM : SUM OF EIGENVALUES = -92.027448432 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543124312 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980599741 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589973003 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864020114 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345156135 # Tr(Sigma*G)/2= 69.8225048371 # Tr(Sigma*G)/2-Phidc= -70.522651298 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3928875245 # Tr(log(-Gimp))= -26.968232806 # Eimpurity= -94.2164571478 69.8225048371 :XEORB -4.7327903539 :EORB -10.3666394419 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536181215 Ry :2S 001: 2S -59.469923719 Ry :2PP001: 2P* -51.171169013 Ry :2P 001: 2P -50.253828059 Ry :3S 001: 3S -6.129375464 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.763417027 0.000000000 0.000000000 740.763417027 :1S 002: 1S -860.276473472 Ry :2S 002: 2S -108.409512718 Ry :2PP002: 2P* -96.766008232 Ry :2P 002: 2P -94.078732937 Ry :3S 002: 3S -13.166639116 Ry :3PP002: 3P* -9.255628762 Ry :3P 002: 3P -8.886589694 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071003166 Ry :2S 003: 2S -25.192641849 Ry :2PP003: 2P* -19.947887279 Ry :2P 003: 2P -19.735316461 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520258 0.000000 14883.362078 14889.882336 :RTO002: 2 39.813214 0.000000 34991.543414 35031.356628 :RTO003: 3 46.725616 0.000000 5093.991499 5140.717115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742118 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802895 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687660 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777566 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803487 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687156 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241148 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000325 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DIS : CHARGE DISTANCE ( 0.0000478 for atom 1 spin 1) 0.0000327 :BIG check (qbig,qrms,qtot) 0.159D-04 0.259D-04 0.327D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.499804583152608E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.173D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.986D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.472D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.479D-01 0.200D+00 0.200D+00 0.479D-01 :DIRM : MEMORY 3/8 RESCALE 4.715 RED 0.827 PRED 0.894 NEXT 0.500 :INFO : DMIXM and Projections 0.479D-01 0.500D+00 :DIRP : |BROYD|= 0.303D-03 |PRATT|= 0.229D-04 ANGLE= 6.7 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.984D-04 ANGLE= 16.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687416 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241115 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72524298 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.321 0.000 0.000 -225.321 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.321 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.320536261 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE974:974. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30398E+00 :EFG001: EFG = 0.79360 *10**21 V / m**2 V20 TOT/SRF= 0.68728 -0.04379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39680 0.00000 0.00000 -0.39680 0.00000 0.00000 0.00000 -0.39680 0.00000 0.00000 -0.39680 0.00000 0.00000 0.00000 0.79360 0.00000 0.00000 0.79360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93511 *10**21 V / m**2 V20 TOT/SRF= -1.67586 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96756 0.00000 0.00000 0.96756 0.00000 0.00000 0.00000 0.96756 0.00000 0.00000 0.96756 0.00000 0.00000 0.00000 -1.93511 0.00000 0.00000 -1.93511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36254E+00 :EFG003: EFG = -1.12417 *10**21 V / m**2 V20 TOT/SRF= -0.97356 -0.03388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56208 0.00000 0.00000 0.56208 0.00000 0.00000 0.00000 0.56208 0.00000 0.00000 0.56208 0.00000 0.00000 0.00000 -1.12417 0.00000 0.00000 -1.12417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.669095809 0.000000000 0.000000000 -966.669095809 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198111E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198111E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478904E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478904E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948926E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948926E-02 :DEN : DENSITY INTEGRAL = -6463.76301354 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11833 -0.11833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72004 -0.11833 -0.60171 v5,v5c,v5x -0.72004 -0.11833 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 149 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 137 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 145 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401392 -3.6401392 -3.6333613 -3.6333613 -3.6278241 :EIG00006: -3.6263333 -2.1735360 -2.1733856 -2.1729852 -2.1729852 :EIG00011: -2.1729168 -2.1729168 -2.1723706 -2.1723424 -2.1718612 :EIG00016: -2.1717996 -1.8278047 -0.6217835 -0.6100259 -0.6100259 :EIG00021: -0.4977850 -0.3871350 0.0138385 0.0575686 0.0908521 :EIG00026: 0.0908521 0.1033277 0.1875860 0.1875860 0.2279388 :EIG00031: 0.2507885 0.2596745 0.3046179 0.3358244 0.3358244 :EIG00036: 0.5063319 0.5571573 0.5571573 0.6214817 0.6780394 :EIG00041: 0.7196114 0.7768155 0.7860555 0.8964784 0.8964784 :EIG00046: 0.9782774 1.0165065 1.1124465 1.1124465 1.1410173 :EIG00051: 1.1766149 1.1766149 1.2379782 1.2586878 1.3678298 :EIG00056: 1.3678298 1.3715355 1.3807142 1.4343621 1.6628031 :EIG00061: 1.6969494 1.7314319 1.7445722 1.7445722 1.8019247 :EIG00066: 1.8019247 1.8131195 1.8489478 1.9446390 1.9446390 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0488 0.0291 2.1340 4.3369 0.0000 1.2715 1.1729 1.2097 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.862980 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.951867 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724097 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084233 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06060377 1 5 9.27071500 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29444038 0.02242276 0.00162869 0.00178889 0.01230020 0.02242276 1.22079501 0.00061924 0.00131206 0.00091988 0.00162869 0.00061924 1.19705473 -0.00156337 0.03162533 0.00178889 0.00131206 -0.00156337 1.18301135 0.03232371 0.01230020 0.00091988 0.03162533 0.03232371 1.16530230 :NCOR 6.06037964 2 5 9.27037261 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29435520 -0.02249710 0.00179345 -0.00164078 0.01229714 -0.02249710 1.22079415 -0.00129775 0.00061407 -0.00092609 0.00179345 -0.00129775 1.18237738 0.00157533 0.03231343 -0.00164078 0.00061407 0.00157533 1.19755815 -0.03162053 0.01229714 -0.00092609 0.03231343 -0.03162053 1.16529475 # Ratio to renormalize= 1.000000033501 rho-rho_expected=-0.000002244551 :SUM : SUM OF EIGENVALUES = -92.022920901 :XSUM : SUM OF EIGENVALUES = -92.027352694 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542949588 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980490567 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589811715 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863892328 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345156135 # Tr(Sigma*G)/2= 69.8225048371 # Tr(Sigma*G)/2-Phidc= -70.522651298 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3928875245 # Tr(log(-Gimp))= -26.968232806 # Eimpurity= -94.2164571478 69.8225048371 :XEORB -4.7327903539 :EORB -10.3666394419 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536168042 Ry :2S 001: 2S -59.469908997 Ry :2PP001: 2P* -51.171154135 Ry :2P 001: 2P -50.253813202 Ry :3S 001: 3S -6.129379249 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.073210047 0.000000000 0.000000000 741.073210047 :1S 002: 1S -860.276456549 Ry :2S 002: 2S -108.409497841 Ry :2PP002: 2P* -96.765993076 Ry :2P 002: 2P -94.078717818 Ry :3S 002: 3S -13.166626270 Ry :3PP002: 3P* -9.255615976 Ry :3P 002: 3P -8.886576960 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070987258 Ry :2S 003: 2S -25.192625995 Ry :2PP003: 2P* -19.947871426 Ry :2P 003: 2P -19.735300607 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909825 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520460 0.000000 14883.361709 14889.882169 :RTO002: 2 39.813100 0.000000 34991.543319 35031.356419 :RTO003: 3 46.725578 0.000000 5093.991499 5140.717077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741395 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803768 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687210 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687416 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241115 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000228 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0000856 for atom 1 spin 1) 0.0000448 :BIG check (qbig,qrms,qtot) 0.285D-04 0.397D-04 0.448D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.330008495239883E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19185 DISTAN 0.930D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.460D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.458D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.957D-01 0.200D+00 0.125D+00 0.957D-01 :DIRM : MEMORY 4/8 RESCALE 4.579 RED 0.470 PRED 0.500 NEXT 0.803 :INFO : DMIXM and Projections 0.957D-01 0.803D+00 :DIRP : |BROYD|= 0.547D-04 |PRATT|= 0.239D-04 ANGLE= 24.6 DEGREES :DIRB : |BROYD|= 0.233D-03 |PRATT|= 0.924D-04 ANGLE= 23.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777359 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803369 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687407 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241089 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72527482 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.596 0.000 0.000 -225.596 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.596 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.595885762 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE975:975. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30399E+00 :EFG001: EFG = 0.79293 *10**21 V / m**2 V20 TOT/SRF= 0.68670 -0.04378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39647 0.00000 0.00000 -0.39647 0.00000 0.00000 0.00000 -0.39647 0.00000 0.00000 -0.39647 0.00000 0.00000 0.00000 0.79293 0.00000 0.00000 0.79293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93458 *10**21 V / m**2 V20 TOT/SRF= -1.67540 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96729 0.00000 0.00000 0.96729 0.00000 0.00000 0.00000 0.96729 0.00000 0.00000 0.96729 0.00000 0.00000 0.00000 -1.93458 0.00000 0.00000 -1.93458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36254E+00 :EFG003: EFG = -1.12405 *10**21 V / m**2 V20 TOT/SRF= -0.97346 -0.03388 V22 TOT/SRF= 0.00000 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 -1.12405 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.361180151 0.000000000 0.000000000 -966.361180151 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197826E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197826E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478694E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478694E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948933E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948933E-02 :DEN : DENSITY INTEGRAL = -6463.76294884 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11834 -0.11834 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72005 -0.11834 -0.60171 v5,v5c,v5x -0.72005 -0.11834 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401342 -3.6401342 -3.6333564 -3.6333564 -3.6278189 :EIG00006: -3.6263281 -2.1735359 -2.1733856 -2.1729854 -2.1729854 :EIG00011: -2.1729170 -2.1729170 -2.1723706 -2.1723424 -2.1718615 :EIG00016: -2.1717999 -1.8278126 -0.6217903 -0.6100340 -0.6100340 :EIG00021: -0.4977809 -0.3871324 0.0138404 0.0575730 0.0908575 :EIG00026: 0.0908575 0.1033343 0.1875913 0.1875913 0.2279443 :EIG00031: 0.2507903 0.2596800 0.3046237 0.3358290 0.3358290 :EIG00036: 0.5063322 0.5571586 0.5571586 0.6214822 0.6780354 :EIG00041: 0.7196149 0.7768197 0.7860525 0.8964776 0.8964776 :EIG00046: 0.9782771 1.0164989 1.1124446 1.1124446 1.1410156 :EIG00051: 1.1766147 1.1766147 1.2379779 1.2586852 1.3678305 :EIG00056: 1.3678305 1.3715353 1.3807165 1.4343652 1.6628054 :EIG00061: 1.6969527 1.7314271 1.7445732 1.7445732 1.8019247 :EIG00066: 1.8019247 1.8131183 1.8489461 1.9446379 1.9446379 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981243 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0487 0.0291 2.1340 4.3369 0.0000 1.2715 1.1729 1.2097 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.863132 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769590 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.952245 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724103 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084312 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06057817 1 5 9.27067551 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29443588 0.02242279 0.00162832 0.00178761 0.01230082 0.02242279 1.22079498 0.00061920 0.00131203 0.00091990 0.00162832 0.00061920 1.19704628 -0.00156357 0.03162423 0.00178761 0.00131203 -0.00156357 1.18300269 0.03232455 0.01230082 0.00091990 0.03162423 0.03232455 1.16529835 :NCOR 6.06035403 2 5 9.27033311 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29435070 -0.02249713 0.00179217 -0.00164040 0.01229776 -0.02249713 1.22079411 -0.00129772 0.00061403 -0.00092611 0.00179217 -0.00129772 1.18236871 0.00157553 0.03231426 -0.00164040 0.00061403 0.00157553 1.19754970 -0.03161943 0.01229776 -0.00092611 0.03231426 -0.03161943 1.16529081 # Ratio to renormalize= 1.000000032710 rho-rho_expected=-0.000002191587 :SUM : SUM OF EIGENVALUES = -92.022802472 :XSUM : SUM OF EIGENVALUES = -92.027234169 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542860024 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980384481 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589709711 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863782227 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345156135 # Tr(Sigma*G)/2= 69.8225048371 # Tr(Sigma*G)/2-Phidc= -70.522651298 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3928875245 # Tr(log(-Gimp))= -26.968232806 # Eimpurity= -94.2164571478 69.8225048371 :XEORB -4.7327903539 :EORB -10.3666394419 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536173451 Ry :2S 001: 2S -59.469911265 Ry :2PP001: 2P* -51.171156906 Ry :2P 001: 2P -50.253815926 Ry :3S 001: 3S -6.129374473 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.896599140 0.000000000 0.000000000 740.896599140 :1S 002: 1S -860.276458676 Ry :2S 002: 2S -108.409499526 Ry :2PP002: 2P* -96.765994848 Ry :2P 002: 2P -94.078719579 Ry :3S 002: 3S -13.166626558 Ry :3PP002: 3P* -9.255616244 Ry :3P 002: 3P -8.886577197 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070995894 Ry :2S 003: 2S -25.192634513 Ry :2PP003: 2P* -19.947879958 Ry :2P 003: 2P -19.735309139 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909825 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520409 0.000000 14883.361858 14889.882267 :RTO002: 2 39.813075 0.000000 34991.543363 35031.356438 :RTO003: 3 46.725607 0.000000 5093.991501 5140.717108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741805 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687327 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777359 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803369 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687407 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241089 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000109 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DIS : CHARGE DISTANCE ( 0.0000798 for atom 1 spin 1) 0.0000369 :BIG check (qbig,qrms,qtot) 0.266D-04 0.360D-04 0.369D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.699910317987063E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19185 DISTAN 0.582D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.358D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.458D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.125D+00 0.200D+00 0.380D+00 0.125D+00 :DIRM : MEMORY 5/8 RESCALE 4.583 RED 0.769 PRED 0.803 NEXT 0.263 :INFO : DMIXM and Projections 0.125D+00 0.263D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.195D-04 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.478D-03 |PRATT|= 0.924D-04 ANGLE= 24.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777369 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803390 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687401 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72526221 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.465 0.000 0.000 -225.465 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.465 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.464581011 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE976:976. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30400E+00 :EFG001: EFG = 0.79117 *10**21 V / m**2 V20 TOT/SRF= 0.68517 -0.04378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39559 0.00000 0.00000 -0.39559 0.00000 0.00000 0.00000 -0.39559 0.00000 0.00000 -0.39559 0.00000 0.00000 0.00000 0.79117 0.00000 0.00000 0.79117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93366 *10**21 V / m**2 V20 TOT/SRF= -1.67460 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96683 0.00000 0.00000 0.96683 0.00000 0.00000 0.00000 0.96683 0.00000 0.00000 0.96683 0.00000 0.00000 0.00000 -1.93366 0.00000 0.00000 -1.93366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12383 *10**21 V / m**2 V20 TOT/SRF= -0.97327 -0.03389 V22 TOT/SRF= 0.00000 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 -1.12383 0.00000 0.00000 -1.12383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.865941757 0.000000000 0.000000000 -965.865941757 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197247E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197247E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478250E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478250E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948951E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948951E-02 :DEN : DENSITY INTEGRAL = -6463.76225108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72006 -0.11836 -0.60171 v5,v5c,v5x -0.72006 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 136 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401373 -3.6401373 -3.6333596 -3.6333596 -3.6278201 :EIG00006: -3.6263293 -2.1735355 -2.1733852 -2.1729856 -2.1729856 :EIG00011: -2.1729171 -2.1729171 -2.1723703 -2.1723421 -2.1718617 :EIG00016: -2.1718001 -1.8278237 -0.6217998 -0.6100453 -0.6100453 :EIG00021: -0.4977748 -0.3871287 0.0138412 0.0575748 0.0908606 :EIG00026: 0.0908606 0.1033365 0.1875940 0.1875940 0.2279456 :EIG00031: 0.2507883 0.2596786 0.3046226 0.3358327 0.3358327 :EIG00036: 0.5063311 0.5571582 0.5571582 0.6214831 0.6780299 :EIG00041: 0.7196178 0.7768239 0.7860479 0.8964761 0.8964761 :EIG00046: 0.9782764 1.0164881 1.1124416 1.1124416 1.1410131 :EIG00051: 1.1766141 1.1766141 1.2379770 1.2586811 1.3678308 :EIG00056: 1.3678308 1.3715345 1.3807201 1.4343684 1.6628090 :EIG00061: 1.6969571 1.7314201 1.7445746 1.7445746 1.8019244 :EIG00066: 1.8019244 1.8131164 1.8489432 1.9446361 1.9446361 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4709 6.0488 0.0291 2.1340 4.3369 0.0000 1.2715 1.1729 1.2097 2.3947 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.863730 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769587 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.952653 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084432 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06059324 1 5 9.27069890 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29443280 0.02242303 0.00162807 0.00178701 0.01230127 0.02242303 1.22080431 0.00061914 0.00131202 0.00091993 0.00162807 0.00061914 1.19704594 -0.00156404 0.03162327 0.00178701 0.00131202 -0.00156404 1.18300201 0.03232474 0.01230127 0.00091993 0.03162327 0.03232474 1.16530818 :NCOR 6.06036910 2 5 9.27035650 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29434762 -0.02249737 0.00179157 -0.00164016 0.01229821 -0.02249737 1.22080344 -0.00129771 0.00061397 -0.00092615 0.00179157 -0.00129771 1.18236804 0.00157599 0.03231446 -0.00164016 0.00061397 0.00157599 1.19754936 -0.03161848 0.01229821 -0.00092615 0.03231446 -0.03161848 1.16530063 # Ratio to renormalize= 1.000000032749 rho-rho_expected=-0.000002194183 :SUM : SUM OF EIGENVALUES = -92.022854143 :XSUM : SUM OF EIGENVALUES = -92.027285707 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542922334 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980422848 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589785193 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863838166 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345156135 # Tr(Sigma*G)/2= 69.8225048371 # Tr(Sigma*G)/2-Phidc= -70.522651298 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3928875245 # Tr(log(-Gimp))= -26.968232806 # Eimpurity= -94.2164571478 69.8225048371 :XEORB -4.7327903539 :EORB -10.3666394419 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536201175 Ry :2S 001: 2S -59.469932547 Ry :2PP001: 2P* -51.171179274 Ry :2P 001: 2P -50.253838194 Ry :3S 001: 3S -6.129377838 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.610762874 0.000000000 0.000000000 740.610762874 :1S 002: 1S -860.276461852 Ry :2S 002: 2S -108.409502021 Ry :2PP002: 2P* -96.765997481 Ry :2P 002: 2P -94.078722193 Ry :3S 002: 3S -13.166626749 Ry :3PP002: 3P* -9.255616397 Ry :3P 002: 3P -8.886577300 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071007232 Ry :2S 003: 2S -25.192645972 Ry :2PP003: 2P* -19.947891406 Ry :2P 003: 2P -19.735320588 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520337 0.000000 14883.362241 14889.882578 :RTO002: 2 39.813012 0.000000 34991.543437 35031.356450 :RTO003: 3 46.725636 0.000000 5093.991500 5140.717136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741762 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803438 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687299 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241086 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777369 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803390 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687401 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000147 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000053 :DIS : CHARGE DISTANCE ( 0.0000147 for atom 1 spin 1) 0.0000096 :BIG check (qbig,qrms,qtot) 0.490D-05 0.740D-05 0.958D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.168091857853929E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19186 DISTAN 0.208D-04 % :CHARG: CLM CHARGE TOTAL 4.44279 DISTAN 0.796D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.440D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.249D+00 0.200D+00 0.179D+00 0.179D+00 :DIRM : MEMORY 6/8 RESCALE 4.401 RED 0.230 PRED 0.263 NEXT 0.559 :INFO : DMIXM and Projections 0.179D+00 0.559D+00 :DIRP : |BROYD|= 0.162D-04 |PRATT|= 0.962D-05 ANGLE= 8.8 DEGREES :DIRB : |BROYD|= 0.491D-04 |PRATT|= 0.304D-04 ANGLE= 21.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.179 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777404 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687374 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72526384 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.255 0.000 0.000 -225.255 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.255 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.255178883 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE977:977. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30400E+00 :EFG001: EFG = 0.79029 *10**21 V / m**2 V20 TOT/SRF= 0.68441 -0.04378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39514 0.00000 0.00000 -0.39514 0.00000 0.00000 0.00000 -0.39514 0.00000 0.00000 -0.39514 0.00000 0.00000 0.00000 0.79029 0.00000 0.00000 0.79029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93381 *10**21 V / m**2 V20 TOT/SRF= -1.67473 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96690 0.00000 0.00000 0.96690 0.00000 0.00000 0.00000 0.96690 0.00000 0.00000 0.96690 0.00000 0.00000 0.00000 -1.93381 0.00000 0.00000 -1.93381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12383 *10**21 V / m**2 V20 TOT/SRF= -0.97327 -0.03389 V22 TOT/SRF= 0.00000 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 -1.12383 0.00000 0.00000 -1.12383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.920636707 0.000000000 0.000000000 -965.920636707 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197181E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197181E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478193E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478193E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948956E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948956E-02 :DEN : DENSITY INTEGRAL = -6463.76217632 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11835 -0.11835 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72006 -0.11835 -0.60171 v5,v5c,v5x -0.72006 -0.11835 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401386 -3.6401386 -3.6333608 -3.6333608 -3.6278189 :EIG00006: -3.6263281 -2.1735378 -2.1733875 -2.1729876 -2.1729876 :EIG00011: -2.1729192 -2.1729192 -2.1723725 -2.1723443 -2.1718637 :EIG00016: -2.1718021 -1.8278213 -0.6217979 -0.6100430 -0.6100430 :EIG00021: -0.4977762 -0.3871299 0.0138410 0.0575735 0.0908600 :EIG00026: 0.0908600 0.1033348 0.1875934 0.1875934 0.2279460 :EIG00031: 0.2507887 0.2596769 0.3046210 0.3358319 0.3358319 :EIG00036: 0.5063305 0.5571577 0.5571577 0.6214827 0.6780308 :EIG00041: 0.7196169 0.7768235 0.7860487 0.8964763 0.8964763 :EIG00046: 0.9782768 1.0164900 1.1124420 1.1124420 1.1410132 :EIG00051: 1.1766140 1.1766140 1.2379769 1.2586819 1.3678307 :EIG00056: 1.3678307 1.3715346 1.3807193 1.4343675 1.6628088 :EIG00061: 1.6969568 1.7314215 1.7445745 1.7445745 1.8019243 :EIG00066: 1.8019243 1.8131166 1.8489434 1.9446360 1.9446360 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981914 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0495 0.0291 2.1339 4.3369 0.0000 1.2715 1.1739 1.2085 2.3956 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9568 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.848537 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769277 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559310.0102 0.0092 0.5275 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5389 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.938119 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724075 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1852 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084898 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06138064 1 5 9.27680296 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29438479 0.02243751 0.00162739 0.00178354 0.01233102 0.02243751 1.21955319 0.00062392 0.00132307 0.00092958 0.00162739 0.00062392 1.19804939 -0.00151523 0.03203353 0.00178354 0.00132307 -0.00151523 1.18300705 0.03230065 0.01233102 0.00092958 0.03203353 0.03230065 1.16638622 :NCOR 6.06108667 2 5 9.27635753 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29427612 -0.02253711 0.00178826 -0.00164426 0.01232944 -0.02253711 1.21955098 -0.00130097 0.00061425 -0.00093948 0.00178826 -0.00130097 1.18340636 0.00153411 0.03227724 -0.00164426 0.00061425 0.00153411 1.19747368 -0.03201416 0.01232944 -0.00093948 0.03227724 -0.03201416 1.16637953 # Ratio to renormalize= 1.000000032739 rho-rho_expected=-0.000002193493 :SUM : SUM OF EIGENVALUES = -92.023514769 :XSUM : SUM OF EIGENVALUES = -92.027969490 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543825282 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981806681 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589988091 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863492678 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.349466607 # Tr(Sigma*G)/2= 69.8307572037 # Tr(Sigma*G)/2-Phidc= -70.5187094035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3935939511 # Tr(log(-Gimp))= -26.9785108949 # Eimpurity= -94.219588355 69.8307572037 :XEORB -4.73284227531 :EORB -10.3660599941 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536199607 Ry :2S 001: 2S -59.469931813 Ry :2PP001: 2P* -51.171178424 Ry :2P 001: 2P -50.253837354 Ry :3S 001: 3S -6.129378236 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.642018568 0.000000000 0.000000000 740.642018568 :1S 002: 1S -860.276463843 Ry :2S 002: 2S -108.409504006 Ry :2PP002: 2P* -96.765999456 Ry :2P 002: 2P -94.078724170 Ry :3S 002: 3S -13.166628936 Ry :3PP002: 3P* -9.255618577 Ry :3P 002: 3P -8.886579480 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071003449 Ry :2S 003: 2S -25.192642662 Ry :2PP003: 2P* -19.947888043 Ry :2P 003: 2P -19.735317227 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520308 0.000000 14883.362212 14889.882520 :RTO002: 2 39.813041 0.000000 34991.543435 35031.356476 :RTO003: 3 46.725430 0.000000 5093.991494 5140.716924 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7734924 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9810126 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777404 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687374 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002021 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000190 :DIS : CHARGE DISTANCE ( 0.0006449 for atom 1 spin 1) 0.0003426 :BIG check (qbig,qrms,qtot) 0.215D-03 0.302D-03 0.343D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.274104221975878E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19186 DISTAN 0.504D-03 % :CHARG: CLM CHARGE TOTAL 4.44279 DISTAN 0.342D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803563 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687294 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72529269 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.279 0.000 0.000 -225.279 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.279 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.278618139 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE978:978. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30401E+00 :EFG001: EFG = 0.78987 *10**21 V / m**2 V20 TOT/SRF= 0.68405 -0.04377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39493 0.00000 0.00000 -0.39493 0.00000 0.00000 0.00000 -0.39493 0.00000 0.00000 -0.39493 0.00000 0.00000 0.00000 0.78987 0.00000 0.00000 0.78987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93345 *10**21 V / m**2 V20 TOT/SRF= -1.67442 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96673 0.00000 0.00000 0.96673 0.00000 0.00000 0.00000 0.96673 0.00000 0.00000 0.96673 0.00000 0.00000 0.00000 -1.93345 0.00000 0.00000 -1.93345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12385 *10**21 V / m**2 V20 TOT/SRF= -0.97328 -0.03389 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.717630122 0.000000000 0.000000000 -965.717630122 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197148E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197148E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478322E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478322E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948942E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948942E-02 :DEN : DENSITY INTEGRAL = -6463.76315067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72007 -0.11836 -0.60171 v5,v5c,v5x -0.72007 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401137 -3.6401137 -3.6333358 -3.6333358 -3.6277926 :EIG00006: -3.6263018 -2.1735420 -2.1733917 -2.1729920 -2.1729920 :EIG00011: -2.1729236 -2.1729236 -2.1723768 -2.1723486 -2.1718681 :EIG00016: -2.1718065 -1.8278289 -0.6218046 -0.6100507 -0.6100507 :EIG00021: -0.4977730 -0.3871287 0.0138474 0.0575867 0.0908760 :EIG00026: 0.0908760 0.1033553 0.1876094 0.1876094 0.2279672 :EIG00031: 0.2508010 0.2596999 0.3046443 0.3358424 0.3358424 :EIG00036: 0.5063332 0.5571630 0.5571630 0.6214826 0.6780263 :EIG00041: 0.7196249 0.7768317 0.7860463 0.8964761 0.8964761 :EIG00046: 0.9782772 1.0164823 1.1124402 1.1124402 1.1410114 :EIG00051: 1.1766141 1.1766141 1.2379776 1.2586798 1.3678329 :EIG00056: 1.3678329 1.3715354 1.3807201 1.4343723 1.6628105 :EIG00061: 1.6969617 1.7314171 1.7445757 1.7445757 1.8019243 :EIG00066: 1.8019243 1.8131152 1.8489418 1.9446343 1.9446343 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41760 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0493 0.0291 2.1339 4.3369 0.0000 1.2714 1.1739 1.2085 2.3955 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9566 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.849227 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769337 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559410.0102 0.0092 0.5276 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5390 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.938725 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1852 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084968 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06123922 1 5 9.27658515 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29436137 0.02243751 0.00162667 0.00178030 0.01233258 0.02243751 1.21954175 0.00062389 0.00132291 0.00092959 0.00162667 0.00062389 1.19800831 -0.00151503 0.03203089 0.00178030 0.00132291 -0.00151503 1.18296661 0.03230319 0.01233258 0.00092959 0.03203089 0.03230319 1.16636117 :NCOR 6.06094521 2 5 9.27613966 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29425269 -0.02253711 0.00178501 -0.00164353 0.01233100 -0.02253711 1.21953954 -0.00130081 0.00061423 -0.00093949 0.00178501 -0.00130081 1.18336592 0.00153392 0.03227978 -0.00164353 0.00061423 0.00153392 1.19743259 -0.03201152 0.01233100 -0.00093949 0.03227978 -0.03201152 1.16635448 # Ratio to renormalize= 1.000000032740 rho-rho_expected=-0.000002193561 :SUM : SUM OF EIGENVALUES = -92.023002070 :XSUM : SUM OF EIGENVALUES = -92.027456580 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543412840 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981374261 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589495159 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863007602 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.349466607 # Tr(Sigma*G)/2= 69.8307572037 # Tr(Sigma*G)/2-Phidc= -70.5187094035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3935939511 # Tr(log(-Gimp))= -26.9785108949 # Eimpurity= -94.219588355 69.8307572037 :XEORB -4.73284227531 :EORB -10.3660599941 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536165339 Ry :2S 001: 2S -59.469898323 Ry :2PP001: 2P* -51.171144723 Ry :2P 001: 2P -50.253803674 Ry :3S 001: 3S -6.129352156 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.528903460 0.000000000 0.000000000 740.528903460 :1S 002: 1S -860.276469767 Ry :2S 002: 2S -108.409509364 Ry :2PP002: 2P* -96.766004900 Ry :2P 002: 2P -94.078729602 Ry :3S 002: 3S -13.166633446 Ry :3PP002: 3P* -9.255623066 Ry :3P 002: 3P -8.886583949 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071011391 Ry :2S 003: 2S -25.192650487 Ry :2PP003: 2P* -19.947895881 Ry :2P 003: 2P -19.735325064 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909825 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520240 0.000000 14883.362043 14889.882282 :RTO002: 2 39.813124 0.000000 34991.543469 35031.356593 :RTO003: 3 46.725471 0.000000 5093.991496 5140.716967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7736691 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9808587 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7684798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240860 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803563 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687294 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004334 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001583 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DIS : CHARGE DISTANCE ( 0.0004334 for atom 1 spin 1) 0.0002390 :BIG check (qbig,qrms,qtot) 0.144D-03 0.206D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.738110215941137E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19184 DISTAN 0.441D-03 % :CHARG: CLM CHARGE TOTAL 4.44279 DISTAN 0.284D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.477D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.300D-01 0.200D+00 0.137D+00 0.300D-01 :DIRM : MEMORY 1/8 RESCALE 4.774 RED 0.833 PRED 1.000 NEXT 0.732 :INFO : DMIXM and Projections 0.300D-01 0.732D+00 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.371D-04 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.535D-03 |PRATT|= 0.177D-03 ANGLE= 1.6 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776805 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804009 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687071 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241036 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72523541 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.189 0.000 0.000 -225.189 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.189 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.188726662 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE979:979. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.78843 *10**21 V / m**2 V20 TOT/SRF= 0.68280 -0.04375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39421 0.00000 0.00000 -0.39421 0.00000 0.00000 0.00000 -0.39421 0.00000 0.00000 -0.39421 0.00000 0.00000 0.00000 0.78843 0.00000 0.00000 0.78843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93223 *10**21 V / m**2 V20 TOT/SRF= -1.67336 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96612 0.00000 0.00000 0.96612 0.00000 0.00000 0.00000 0.96612 0.00000 0.00000 0.96612 0.00000 0.00000 0.00000 -1.93223 0.00000 0.00000 -1.93223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12392 *10**21 V / m**2 V20 TOT/SRF= -0.97334 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56196 0.00000 0.00000 0.56196 0.00000 0.00000 0.00000 0.56196 0.00000 0.00000 0.56196 0.00000 0.00000 0.00000 -1.12392 0.00000 0.00000 -1.12392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.162202607 0.000000000 0.000000000 -965.162202607 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197037E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197037E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478760E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478760E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948897E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948897E-02 :DEN : DENSITY INTEGRAL = -6463.76550022 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72009 -0.11839 -0.60171 v5,v5c,v5x -0.72009 -0.11839 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84061 -0.69984 v5,v5c,v5x -1.54044 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 170 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 146 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400510 -3.6400510 -3.6332730 -3.6332730 -3.6277249 :EIG00006: -3.6262340 -2.1735538 -2.1734034 -2.1730039 -2.1730039 :EIG00011: -2.1729355 -2.1729355 -2.1723885 -2.1723604 -2.1718802 :EIG00016: -2.1718186 -1.8278489 -0.6218223 -0.6100714 -0.6100714 :EIG00021: -0.4977645 -0.3871256 0.0138640 0.0576205 0.0909173 :EIG00026: 0.0909173 0.1034073 0.1876505 0.1876505 0.2280217 :EIG00031: 0.2508320 0.2597581 0.3047028 0.3358697 0.3358697 :EIG00036: 0.5063394 0.5571764 0.5571764 0.6214820 0.6780140 :EIG00041: 0.7196456 0.7768532 0.7860399 0.8964753 0.8964753 :EIG00046: 0.9782781 1.0164616 1.1124353 1.1124353 1.1410066 :EIG00051: 1.1766141 1.1766141 1.2379793 1.2586744 1.3678385 :EIG00056: 1.3678385 1.3715373 1.3807224 1.4343847 1.6628150 :EIG00061: 1.6969750 1.7314053 1.7445791 1.7445791 1.8019243 :EIG00066: 1.8019243 1.8131115 1.8489374 1.9446297 1.9446297 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0490 0.0291 2.1339 4.3369 0.0000 1.2714 1.1738 1.2084 2.3953 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.851450 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769492 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5391 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.940277 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085164 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06087799 1 5 9.27602896 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29429817 0.02243771 0.00162485 0.00177210 0.01233656 0.02243771 1.21951652 0.00062383 0.00132267 0.00092957 0.00162485 0.00062383 1.19790095 -0.00151456 0.03202396 0.00177210 0.00132267 -0.00151456 1.18286124 0.03230938 0.01233656 0.00092957 0.03202396 0.03230938 1.16630111 :NCOR 6.06058388 2 5 9.27558332 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29418944 -0.02253733 0.00177681 -0.00164172 0.01233498 -0.02253733 1.21951431 -0.00130056 0.00061417 -0.00093947 0.00177681 -0.00130056 1.18326053 0.00153345 0.03228599 -0.00164172 0.00061417 0.00153345 1.19732519 -0.03200459 0.01233498 -0.00093947 0.03228599 -0.03200459 1.16629442 # Ratio to renormalize= 1.000000032806 rho-rho_expected=-0.000002198025 :SUM : SUM OF EIGENVALUES = -92.021720208 :XSUM : SUM OF EIGENVALUES = -92.026174159 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542389886 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980296362 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588267683 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.861797800 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.349466607 # Tr(Sigma*G)/2= 69.8307572037 # Tr(Sigma*G)/2-Phidc= -70.5187094035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3935939511 # Tr(log(-Gimp))= -26.9785108949 # Eimpurity= -94.219588355 69.8307572037 :XEORB -4.73284227531 :EORB -10.3660599941 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536081829 Ry :2S 001: 2S -59.469816065 Ry :2PP001: 2P* -51.171062063 Ry :2P 001: 2P -50.253721054 Ry :3S 001: 3S -6.129286148 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.218384110 0.000000000 0.000000000 740.218384110 :1S 002: 1S -860.276485857 Ry :2S 002: 2S -108.409523912 Ry :2PP002: 2P* -96.766019677 Ry :2P 002: 2P -94.078744348 Ry :3S 002: 3S -13.166645891 Ry :3PP002: 3P* -9.255635458 Ry :3P 002: 3P -8.886596288 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071032219 Ry :2S 003: 2S -25.192671058 Ry :2PP003: 2P* -19.947916480 Ry :2P 003: 2P -19.735345662 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909823 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520052 0.000000 14883.361665 14889.881718 :RTO002: 2 39.813344 0.000000 34991.543555 35031.356899 :RTO003: 3 46.725578 0.000000 5093.991499 5140.717077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741203 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686346 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776805 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804009 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687071 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241036 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001609 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000483 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000073 :DIS : CHARGE DISTANCE ( 0.0001609 for atom 1 spin 1) 0.0000852 :BIG check (qbig,qrms,qtot) 0.536D-04 0.752D-04 0.852D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.464198256716769E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.298D-03 % :CHARG: CLM CHARGE TOTAL 4.44279 DISTAN 0.201D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.479D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.424D-01 0.200D+00 0.110D+00 0.424D-01 :DIRM : MEMORY 2/8 RESCALE 4.791 RED 0.707 PRED 0.732 NEXT 0.905 :INFO : DMIXM and Projections 0.424D-01 0.905D+00 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.357D-04 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.514D-03 |PRATT|= 0.177D-03 ANGLE= 0.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804087 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686981 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72508847 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.944 0.000 0.000 -224.944 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.944 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.943818497 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE980:980. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.78693 *10**21 V / m**2 V20 TOT/SRF= 0.68151 -0.04374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39347 0.00000 0.00000 -0.39347 0.00000 0.00000 0.00000 -0.39347 0.00000 0.00000 -0.39347 0.00000 0.00000 0.00000 0.78693 0.00000 0.00000 0.78693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93095 *10**21 V / m**2 V20 TOT/SRF= -1.67225 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96547 0.00000 0.00000 0.96547 0.00000 0.00000 0.00000 0.96547 0.00000 0.00000 0.96547 0.00000 0.00000 0.00000 -1.93095 0.00000 0.00000 -1.93095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12401 *10**21 V / m**2 V20 TOT/SRF= -0.97342 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56201 0.00000 0.00000 0.56201 0.00000 0.00000 0.00000 0.56201 0.00000 0.00000 0.56201 0.00000 0.00000 0.00000 -1.12401 0.00000 0.00000 -1.12401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.014057181 0.000000000 0.000000000 -965.014057181 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196929E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196929E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479212E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479212E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948861E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948861E-02 :DEN : DENSITY INTEGRAL = -6463.76504266 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72010 -0.11839 -0.60170 v5,v5c,v5x -0.72010 -0.11839 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69984 v5,v5c,v5x -1.54044 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400530 -3.6400530 -3.6332750 -3.6332750 -3.6277206 :EIG00006: -3.6262297 -2.1735575 -2.1734071 -2.1730079 -2.1730079 :EIG00011: -2.1729395 -2.1729395 -2.1723923 -2.1723641 -2.1718842 :EIG00016: -2.1718226 -1.8278521 -0.6218249 -0.6100749 -0.6100749 :EIG00021: -0.4977632 -0.3871259 0.0138648 0.0576212 0.0909198 :EIG00026: 0.0909198 0.1034072 0.1876527 0.1876527 0.2280249 :EIG00031: 0.2508323 0.2597573 0.3047005 0.3358715 0.3358715 :EIG00036: 0.5063376 0.5571751 0.5571751 0.6214816 0.6780111 :EIG00041: 0.7196469 0.7768556 0.7860378 0.8964746 0.8964746 :EIG00046: 0.9782780 1.0164574 1.1124339 1.1124339 1.1410045 :EIG00051: 1.1766133 1.1766133 1.2379789 1.2586733 1.3678387 :EIG00056: 1.3678387 1.3715364 1.3807228 1.4343848 1.6628163 :EIG00061: 1.6969784 1.7314026 1.7445797 1.7445797 1.8019237 :EIG00066: 1.8019237 1.8131098 1.8489353 1.9446276 1.9446276 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2713 1.1738 1.2085 2.3953 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.853298 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.940405 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724117 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085234 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06086671 1 5 9.27601212 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29428323 0.02243833 0.00162493 0.00177223 0.01233689 0.02243833 1.21953174 0.00062382 0.00132260 0.00092955 0.00162493 0.00062382 1.19788859 -0.00151463 0.03202307 0.00177223 0.00132260 -0.00151463 1.18284967 0.03230926 0.01233689 0.00092955 0.03202307 0.03230926 1.16631348 :NCOR 6.06057259 2 5 9.27556645 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29417449 -0.02253795 0.00177695 -0.00164181 0.01233532 -0.02253795 1.21952953 -0.00130049 0.00061416 -0.00093946 0.00177695 -0.00130049 1.18324896 0.00153351 0.03228587 -0.00164181 0.00061416 0.00153351 1.19731282 -0.03200370 0.01233532 -0.00093946 0.03228587 -0.03200370 1.16630679 # Ratio to renormalize= 1.000000032810 rho-rho_expected=-0.000002198293 :SUM : SUM OF EIGENVALUES = -92.021788978 :XSUM : SUM OF EIGENVALUES = -92.026242837 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542476939 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980367088 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588352687 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.861874593 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.349466607 # Tr(Sigma*G)/2= 69.8307572037 # Tr(Sigma*G)/2-Phidc= -70.5187094035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3935939511 # Tr(log(-Gimp))= -26.9785108949 # Eimpurity= -94.219588355 69.8307572037 :XEORB -4.73284227531 :EORB -10.3660599941 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536094413 Ry :2S 001: 2S -59.469825948 Ry :2PP001: 2P* -51.171072441 Ry :2P 001: 2P -50.253731386 Ry :3S 001: 3S -6.129286473 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.131796245 0.000000000 0.000000000 740.131796245 :1S 002: 1S -860.276490010 Ry :2S 002: 2S -108.409527667 Ry :2PP002: 2P* -96.766023469 Ry :2P 002: 2P -94.078748136 Ry :3S 002: 3S -13.166649878 Ry :3PP002: 3P* -9.255639438 Ry :3P 002: 3P -8.886600271 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071034666 Ry :2S 003: 2S -25.192673655 Ry :2PP003: 2P* -19.947919058 Ry :2P 003: 2P -19.735348241 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909823 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520000 0.000000 14883.361861 14889.881861 :RTO002: 2 39.813391 0.000000 34991.543557 35031.356949 :RTO003: 3 46.725582 0.000000 5093.991497 5140.717079 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741327 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686464 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804087 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686981 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001273 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000362 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0001273 for atom 1 spin 1) 0.0000668 :BIG check (qbig,qrms,qtot) 0.424D-04 0.592D-04 0.668D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.256584200593388E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19177 DISTAN 0.255D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.173D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.480D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.493D-01 0.200D+00 0.300D+00 0.493D-01 :DIRM : MEMORY 3/8 RESCALE 4.803 RED 0.860 PRED 0.905 NEXT 0.333 :INFO : DMIXM and Projections 0.493D-01 0.333D+00 :DIRP : |BROYD|= 0.573D-03 |PRATT|= 0.355D-04 ANGLE= 2.5 DEGREES :DIRB : |BROYD|= 0.284D-02 |PRATT|= 0.177D-03 ANGLE= 1.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804449 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686526 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72508141 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.882 0.000 0.000 -224.882 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.882 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.882260936 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE981:981. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.77922 *10**21 V / m**2 V20 TOT/SRF= 0.67482 -0.04370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38961 0.00000 0.00000 -0.38961 0.00000 0.00000 0.00000 -0.38961 0.00000 0.00000 -0.38961 0.00000 0.00000 0.00000 0.77922 0.00000 0.00000 0.77922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.92382 *10**21 V / m**2 V20 TOT/SRF= -1.66608 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96191 0.00000 0.00000 0.96191 0.00000 0.00000 0.00000 0.96191 0.00000 0.00000 0.96191 0.00000 0.00000 0.00000 -1.92382 0.00000 0.00000 -1.92382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12454 *10**21 V / m**2 V20 TOT/SRF= -0.97388 -0.03394 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.373660654 0.000000000 0.000000000 -964.373660654 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196354E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196354E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481746E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481746E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948664E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948664E-02 :DEN : DENSITY INTEGRAL = -6463.76230523 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11842 -0.11842 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72012 -0.11842 -0.60170 v5,v5c,v5x -0.72012 -0.11842 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 137 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400721 -3.6400721 -3.6332945 -3.6332945 -3.6277067 :EIG00006: -3.6262158 -2.1735762 -2.1734259 -2.1730277 -2.1730277 :EIG00011: -2.1729593 -2.1729593 -2.1724111 -2.1723829 -2.1719046 :EIG00016: -2.1718430 -1.8278643 -0.6218351 -0.6100890 -0.6100890 :EIG00021: -0.4977584 -0.3871287 0.0138665 0.0576202 0.0909269 :EIG00026: 0.0909269 0.1033981 0.1876582 0.1876582 0.2280341 :EIG00031: 0.2508296 0.2597450 0.3046793 0.3358767 0.3358767 :EIG00036: 0.5063269 0.5571664 0.5571664 0.6214793 0.6779977 :EIG00041: 0.7196509 0.7768647 0.7860286 0.8964709 0.8964709 :EIG00046: 0.9782772 1.0164394 1.1124272 1.1124272 1.1409944 :EIG00051: 1.1766090 1.1766090 1.2379770 1.2586685 1.3678390 :EIG00056: 1.3678390 1.3715311 1.3807237 1.4343830 1.6628222 :EIG00061: 1.6969938 1.7313910 1.7445828 1.7445828 1.8019203 :EIG00066: 1.8019203 1.8131015 1.8489251 1.9446176 1.9446176 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981299 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2713 1.1739 1.2086 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.863005 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5276 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.940814 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724124 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1852 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085567 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06085454 1 5 9.27599620 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421102 0.02244167 0.00162571 0.00177425 0.01233805 0.02244167 1.21961716 0.00062378 0.00132228 0.00092945 0.00162571 0.00062378 1.19783639 -0.00151498 0.03201937 0.00177425 0.00132228 -0.00151498 1.18280169 0.03230765 0.01233805 0.00092945 0.03201937 0.03230765 1.16638827 :NCOR 6.06056029 2 5 9.27555035 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29410219 -0.02254131 0.00177899 -0.00164259 0.01233647 -0.02254131 1.21961495 -0.00130017 0.00061412 -0.00093935 0.00177899 -0.00130017 1.18320098 0.00153387 0.03228425 -0.00164259 0.00061412 0.00153387 1.19726058 -0.03200000 0.01233647 -0.00093935 0.03228425 -0.03200000 1.16638158 # Ratio to renormalize= 1.000000032748 rho-rho_expected=-0.000002194094 :SUM : SUM OF EIGENVALUES = -92.022345207 :XSUM : SUM OF EIGENVALUES = -92.026798670 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543093654 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980906871 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588985454 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862463592 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.349466607 # Tr(Sigma*G)/2= 69.8307572037 # Tr(Sigma*G)/2-Phidc= -70.5187094035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3935939511 # Tr(log(-Gimp))= -26.9785108949 # Eimpurity= -94.219588355 69.8307572037 :XEORB -4.73284227531 :EORB -10.3660599941 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536171108 Ry :2S 001: 2S -59.469888641 Ry :2PP001: 2P* -51.171137733 Ry :2P 001: 2P -50.253796433 Ry :3S 001: 3S -6.129297268 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.753162837 0.000000000 0.000000000 739.753162837 :1S 002: 1S -860.276509993 Ry :2S 002: 2S -108.409545787 Ry :2PP002: 2P* -96.766041745 Ry :2P 002: 2P -94.078766392 Ry :3S 002: 3S -13.166669937 Ry :3PP002: 3P* -9.255659478 Ry :3P 002: 3P -8.886620340 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071042949 Ry :2S 003: 2S -25.192682760 Ry :2PP003: 2P* -19.947928059 Ry :2P 003: 2P -19.735357249 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519752 0.000000 14883.362926 14889.882678 :RTO002: 2 39.813629 0.000000 34991.543544 35031.357173 :RTO003: 3 46.725582 0.000000 5093.991485 5140.717067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803971 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686892 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804449 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686526 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001054 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000266 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0001054 for atom 1 spin 1) 0.0000539 :BIG check (qbig,qrms,qtot) 0.351D-04 0.487D-04 0.539D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.735958454484997E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19163 DISTAN 0.107D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.533D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.465D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.986D-01 0.200D+00 0.107D+00 0.986D-01 :DIRM : MEMORY 4/8 RESCALE 4.647 RED 0.312 PRED 0.333 NEXT 0.938 :INFO : DMIXM and Projections 0.986D-01 0.938D+00 :DIRP : |BROYD|= 0.373D-04 |PRATT|= 0.288D-04 ANGLE= 20.1 DEGREES :DIRB : |BROYD|= 0.157D-03 |PRATT|= 0.110D-03 ANGLE= 23.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776927 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686555 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72506381 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.620 0.000 0.000 -224.620 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.620 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.620497817 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE982:982. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.77997 *10**21 V / m**2 V20 TOT/SRF= 0.67547 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38998 0.00000 0.00000 -0.38998 0.00000 0.00000 0.00000 -0.38998 0.00000 0.00000 -0.38998 0.00000 0.00000 0.00000 0.77997 0.00000 0.00000 0.77997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92349 *10**21 V / m**2 V20 TOT/SRF= -1.66579 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96175 0.00000 0.00000 0.96175 0.00000 0.00000 0.00000 0.96175 0.00000 0.00000 0.96175 0.00000 0.00000 0.00000 -1.92349 0.00000 0.00000 -1.92349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12460 *10**21 V / m**2 V20 TOT/SRF= -0.97393 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56230 0.00000 0.00000 0.56230 0.00000 0.00000 0.00000 0.56230 0.00000 0.00000 0.56230 0.00000 0.00000 0.00000 -1.12460 0.00000 0.00000 -1.12460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.611918861 0.000000000 0.000000000 -964.611918861 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196367E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196367E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481918E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481918E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948662E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948662E-02 :DEN : DENSITY INTEGRAL = -6463.76233568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72012 -0.11841 -0.60171 v5,v5c,v5x -0.72012 -0.11841 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400769 -3.6400769 -3.6332992 -3.6332992 -3.6277130 :EIG00006: -3.6262222 -2.1735748 -2.1734245 -2.1730264 -2.1730264 :EIG00011: -2.1729579 -2.1729579 -2.1724097 -2.1723815 -2.1719032 :EIG00016: -2.1718416 -1.8278583 -0.6218299 -0.6100828 -0.6100828 :EIG00021: -0.4977615 -0.3871303 0.0138644 0.0576163 0.0909217 :EIG00026: 0.0909217 0.1033923 0.1876531 0.1876531 0.2280282 :EIG00031: 0.2508273 0.2597400 0.3046741 0.3358726 0.3358726 :EIG00036: 0.5063268 0.5571654 0.5571654 0.6214791 0.6780010 :EIG00041: 0.7196478 0.7768609 0.7860309 0.8964715 0.8964715 :EIG00046: 0.9782773 1.0164455 1.1124288 1.1124288 1.1409958 :EIG00051: 1.1766091 1.1766091 1.2379772 1.2586704 1.3678382 :EIG00056: 1.3678382 1.3715312 1.3807221 1.4343805 1.6628204 :EIG00061: 1.6969908 1.7313949 1.7445819 1.7445819 1.8019203 :EIG00066: 1.8019203 1.8131027 1.8489265 1.9446188 1.9446188 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0490 0.0291 2.1339 4.3369 0.0000 1.2713 1.1739 1.2085 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.862436 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.940532 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1852 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085500 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06088412 1 5 9.27604161 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421920 0.02244154 0.00162596 0.00177522 0.01233749 0.02244154 1.21961531 0.00062381 0.00132234 0.00092943 0.00162596 0.00062381 1.19784759 -0.00151488 0.03202042 0.00177522 0.00132234 -0.00151488 1.18281277 0.03230702 0.01233749 0.00092943 0.03202042 0.03230702 1.16638925 :NCOR 6.06058989 2 5 9.27559579 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29411038 -0.02254118 0.00177996 -0.00164284 0.01233591 -0.02254118 1.21961310 -0.00130022 0.00061414 -0.00093934 0.00177996 -0.00130022 1.18321206 0.00153377 0.03228362 -0.00164284 0.00061414 0.00153377 1.19727178 -0.03200105 0.01233591 -0.00093934 0.03228362 -0.03200105 1.16638256 # Ratio to renormalize= 1.000000032536 rho-rho_expected=-0.000002179919 :SUM : SUM OF EIGENVALUES = -92.022445986 :XSUM : SUM OF EIGENVALUES = -92.026899562 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543164566 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980992931 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589071197 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862555527 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.349466607 # Tr(Sigma*G)/2= 69.8307572037 # Tr(Sigma*G)/2-Phidc= -70.5187094035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3935939511 # Tr(log(-Gimp))= -26.9785108949 # Eimpurity= -94.219588355 69.8307572037 :XEORB -4.73284227531 :EORB -10.3660599941 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536169582 Ry :2S 001: 2S -59.469889104 Ry :2PP001: 2P* -51.171137873 Ry :2P 001: 2P -50.253796603 Ry :3S 001: 3S -6.129302364 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.886567874 0.000000000 0.000000000 739.886567874 :1S 002: 1S -860.276507218 Ry :2S 002: 2S -108.409543372 Ry :2PP002: 2P* -96.766039269 Ry :2P 002: 2P -94.078763924 Ry :3S 002: 3S -13.166668397 Ry :3PP002: 3P* -9.255657958 Ry :3P 002: 3P -8.886618841 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071036944 Ry :2S 003: 2S -25.192676654 Ry :2PP003: 2P* -19.947921964 Ry :2P 003: 2P -19.735351153 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519800 0.000000 14883.362827 14889.882627 :RTO002: 2 39.813627 0.000000 34991.543512 35031.357139 :RTO003: 3 46.725562 0.000000 5093.991486 5140.717048 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740934 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804353 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686745 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686555 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001131 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000139 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000053 :DIS : CHARGE DISTANCE ( 0.0001131 for atom 1 spin 1) 0.0000519 :BIG check (qbig,qrms,qtot) 0.377D-04 0.510D-04 0.519D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.951387396592403E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19163 DISTAN 0.768D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.478D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.464D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.111D+00 0.200D+00 0.509D+00 0.111D+00 :DIRM : MEMORY 5/8 RESCALE 4.645 RED 0.887 PRED 0.938 NEXT 0.196 :INFO : DMIXM and Projections 0.111D+00 0.196D+00 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.233D-04 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.609D-03 |PRATT|= 0.110D-03 ANGLE= 26.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776806 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686615 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241179 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72507765 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.725 0.000 0.000 -224.725 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.725 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.725350987 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE983:983. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.78279 *10**21 V / m**2 V20 TOT/SRF= 0.67791 -0.04372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39139 0.00000 0.00000 -0.39139 0.00000 0.00000 0.00000 -0.39139 0.00000 0.00000 -0.39139 0.00000 0.00000 0.00000 0.78279 0.00000 0.00000 0.78279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92212 *10**21 V / m**2 V20 TOT/SRF= -1.66461 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96106 0.00000 0.00000 0.96106 0.00000 0.00000 0.00000 0.96106 0.00000 0.00000 0.96106 0.00000 0.00000 0.00000 -1.92212 0.00000 0.00000 -1.92212 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12482 *10**21 V / m**2 V20 TOT/SRF= -0.97412 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56241 0.00000 0.00000 0.56241 0.00000 0.00000 0.00000 0.56241 0.00000 0.00000 0.56241 0.00000 0.00000 0.00000 -1.12482 0.00000 0.00000 -1.12482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.233628314 0.000000000 0.000000000 -965.233628314 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196403E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196403E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482595E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482595E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948645E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948645E-02 :DEN : DENSITY INTEGRAL = -6463.76340377 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72010 -0.11839 -0.60171 v5,v5c,v5x -0.72010 -0.11839 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 136 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400703 -3.6400703 -3.6332925 -3.6332925 -3.6277130 :EIG00006: -3.6262221 -2.1735721 -2.1734218 -2.1730236 -2.1730236 :EIG00011: -2.1729552 -2.1729552 -2.1724070 -2.1723788 -2.1719005 :EIG00016: -2.1718389 -1.8278453 -0.6218189 -0.6100692 -0.6100692 :EIG00021: -0.4977687 -0.3871340 0.0138633 0.0576151 0.0909180 :EIG00026: 0.0909180 0.1033912 0.1876499 0.1876499 0.2280260 :EIG00031: 0.2508299 0.2597443 0.3046780 0.3358680 0.3358680 :EIG00036: 0.5063293 0.5571671 0.5571671 0.6214783 0.6780083 :EIG00041: 0.7196448 0.7768551 0.7860367 0.8964734 0.8964734 :EIG00046: 0.9782778 1.0164590 1.1124327 1.1124327 1.1409993 :EIG00051: 1.1766101 1.1766101 1.2379785 1.2586749 1.3678375 :EIG00056: 1.3678375 1.3715327 1.3807179 1.4343769 1.6628157 :EIG00061: 1.6969846 1.7314036 1.7445798 1.7445798 1.8019209 :EIG00066: 1.8019209 1.8131056 1.8489301 1.9446217 1.9446217 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2713 1.1739 1.2085 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.860465 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.940126 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1852 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085333 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06086391 1 5 9.27600966 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29423207 0.02244091 0.00162602 0.00177534 0.01233695 0.02244091 1.21959517 0.00062388 0.00132237 0.00092943 0.00162602 0.00062388 1.19785344 -0.00151439 0.03202179 0.00177534 0.00132237 -0.00151439 1.18281829 0.03230734 0.01233695 0.00092943 0.03202179 0.03230734 1.16636494 :NCOR 6.06056970 2 5 9.27556386 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29412327 -0.02254055 0.00178008 -0.00164290 0.01233537 -0.02254055 1.21959296 -0.00130026 0.00061422 -0.00093933 0.00178008 -0.00130026 1.18321758 0.00153327 0.03228394 -0.00164290 0.00061422 0.00153327 1.19727764 -0.03200242 0.01233537 -0.00093933 0.03228394 -0.03200242 1.16635824 # Ratio to renormalize= 1.000000033086 rho-rho_expected=-0.000002216788 :SUM : SUM OF EIGENVALUES = -92.022301086 :XSUM : SUM OF EIGENVALUES = -92.026754830 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543003342 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980866904 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588891267 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862403381 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.349466607 # Tr(Sigma*G)/2= 69.8307572037 # Tr(Sigma*G)/2-Phidc= -70.5187094035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3935939511 # Tr(log(-Gimp))= -26.9785108949 # Eimpurity= -94.219588355 69.8307572037 :XEORB -4.73284227531 :EORB -10.3660599941 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536132655 Ry :2S 001: 2S -59.469860061 Ry :2PP001: 2P* -51.171107474 Ry :2P 001: 2P -50.253766330 Ry :3S 001: 3S -6.129296631 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.235336907 0.000000000 0.000000000 740.235336907 :1S 002: 1S -860.276501419 Ry :2S 002: 2S -108.409538315 Ry :2PP002: 2P* -96.766034091 Ry :2P 002: 2P -94.078758762 Ry :3S 002: 3S -13.166665280 Ry :3PP002: 3P* -9.255654898 Ry :3P 002: 3P -8.886615833 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071025497 Ry :2S 003: 2S -25.192664453 Ry :2PP003: 2P* -19.947909845 Ry :2P 003: 2P -19.735339030 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909824 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519909 0.000000 14883.362318 14889.882228 :RTO002: 2 39.813662 0.000000 34991.543439 35031.357102 :RTO003: 3 46.725537 0.000000 5093.991495 5140.717032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741045 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804337 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686738 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776806 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686615 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241179 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000103 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000060 :DIS : CHARGE DISTANCE ( 0.0000154 for atom 1 spin 1) 0.0000115 :BIG check (qbig,qrms,qtot) 0.513D-05 0.849D-05 0.115D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.573573540510411E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19162 DISTAN 0.227D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.888D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.446D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.222D+00 0.200D+00 0.143D+00 0.143D+00 :DIRM : MEMORY 6/8 RESCALE 4.459 RED 0.191 PRED 0.196 NEXT 0.699 :INFO : DMIXM and Projections 0.143D+00 0.699D+00 :DIRP : |BROYD|= 0.106D-04 |PRATT|= 0.849D-05 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 0.303D-04 |PRATT|= 0.271D-04 ANGLE= 24.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776781 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686635 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72507602 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.998 0.000 0.000 -224.998 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.998 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.998291407 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE984:984. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.78328 *10**21 V / m**2 V20 TOT/SRF= 0.67834 -0.04372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39164 0.00000 0.00000 -0.39164 0.00000 0.00000 0.00000 -0.39164 0.00000 0.00000 -0.39164 0.00000 0.00000 0.00000 0.78328 0.00000 0.00000 0.78328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92203 *10**21 V / m**2 V20 TOT/SRF= -1.66453 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96102 0.00000 0.00000 0.96102 0.00000 0.00000 0.00000 0.96102 0.00000 0.00000 0.96102 0.00000 0.00000 0.00000 -1.92203 0.00000 0.00000 -1.92203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12482 *10**21 V / m**2 V20 TOT/SRF= -0.97412 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56241 0.00000 0.00000 0.56241 0.00000 0.00000 0.00000 0.56241 0.00000 0.00000 0.56241 0.00000 0.00000 0.00000 -1.12482 0.00000 0.00000 -1.12482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.185452148 0.000000000 0.000000000 -965.185452148 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196410E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196410E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482621E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482621E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948641E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948641E-02 :DEN : DENSITY INTEGRAL = -6463.76346765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72010 -0.11840 -0.60171 v5,v5c,v5x -0.72010 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 137 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400691 -3.6400691 -3.6332913 -3.6332913 -3.6277134 :EIG00006: -3.6262225 -2.1735706 -2.1734203 -2.1730223 -2.1730223 :EIG00011: -2.1729539 -2.1729539 -2.1724055 -2.1723774 -2.1718991 :EIG00016: -2.1718375 -1.8278474 -0.6218206 -0.6100712 -0.6100712 :EIG00021: -0.4977675 -0.3871330 0.0138636 0.0576162 0.0909187 :EIG00026: 0.0909187 0.1033926 0.1876507 0.1876507 0.2280261 :EIG00031: 0.2508297 0.2597457 0.3046794 0.3358688 0.3358688 :EIG00036: 0.5063299 0.5571675 0.5571675 0.6214786 0.6780075 :EIG00041: 0.7196456 0.7768556 0.7860360 0.8964733 0.8964733 :EIG00046: 0.9782775 1.0164574 1.1124323 1.1124323 1.1409993 :EIG00051: 1.1766102 1.1766102 1.2379787 1.2586743 1.3678376 :EIG00056: 1.3678376 1.3715326 1.3807186 1.4343776 1.6628160 :EIG00061: 1.6969850 1.7314024 1.7445799 1.7445799 1.8019210 :EIG00066: 1.8019210 1.8131055 1.8489299 1.9446218 1.9446218 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981334 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2713 1.1739 1.2085 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.860012 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769530 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.940193 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1852 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085346 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06086372 1 5 9.27600904 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29423600 0.02244080 0.00162585 0.00177490 0.01233703 0.02244080 1.21959282 0.00062387 0.00132238 0.00092944 0.00162585 0.00062387 1.19785526 -0.00151441 0.03202171 0.00177490 0.00132238 -0.00151441 1.18281974 0.03230766 0.01233703 0.00092944 0.03202171 0.03230766 1.16635991 :NCOR 6.06056951 2 5 9.27556325 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29412720 -0.02254044 0.00177963 -0.00164273 0.01233545 -0.02254044 1.21959060 -0.00130027 0.00061420 -0.00093935 0.00177963 -0.00130027 1.18321903 0.00153330 0.03228426 -0.00164273 0.00061420 0.00153330 1.19727946 -0.03200233 0.01233545 -0.00093935 0.03228426 -0.03200233 1.16635322 # Ratio to renormalize= 1.000000032810 rho-rho_expected=-0.000002198263 :SUM : SUM OF EIGENVALUES = -92.022258860 :XSUM : SUM OF EIGENVALUES = -92.026712597 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542962701 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980824464 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588850834 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862361322 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.349466607 # Tr(Sigma*G)/2= 69.8307572037 # Tr(Sigma*G)/2-Phidc= -70.5187094035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3935939511 # Tr(log(-Gimp))= -26.9785108949 # Eimpurity= -94.219588355 69.8307572037 :XEORB -4.73284227531 :EORB -10.3660599941 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536132272 Ry :2S 001: 2S -59.469859715 Ry :2PP001: 2P* -51.171107126 Ry :2P 001: 2P -50.253765982 Ry :3S 001: 3S -6.129296018 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.208062233 0.000000000 0.000000000 740.208062233 :1S 002: 1S -860.276500575 Ry :2S 002: 2S -108.409537387 Ry :2PP002: 2P* -96.766033189 Ry :2P 002: 2P -94.078757856 Ry :3S 002: 3S -13.166663866 Ry :3PP002: 3P* -9.255653486 Ry :3P 002: 3P -8.886614415 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071028533 Ry :2S 003: 2S -25.192667179 Ry :2PP003: 2P* -19.947912607 Ry :2P 003: 2P -19.735341789 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909824 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519905 0.000000 14883.362325 14889.882230 :RTO002: 2 39.813634 0.000000 34991.543451 35031.357085 :RTO003: 3 46.725547 0.000000 5093.991499 5140.717046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741089 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804322 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686725 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776781 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686635 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000141 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000032 :DIS : CHARGE DISTANCE ( 0.0000141 for atom 1 spin 1) 0.0000093 :BIG check (qbig,qrms,qtot) 0.469D-05 0.723D-05 0.933D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.145411372361903E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19162 DISTAN 0.151D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.670D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.438D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.200D+00 0.200D+00 0.553D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.378 RED 0.747 PRED 0.699 NEXT 0.181 :INFO : DMIXM and Projections 0.200D+00 0.181D+00 :DIRP : |BROYD|= 0.174D-04 |PRATT|= 0.778D-05 ANGLE= 5.4 DEGREES :DIRB : |BROYD|= 0.515D-04 |PRATT|= 0.283D-04 ANGLE= 23.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776749 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804376 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686672 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72507562 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.977 0.000 0.000 -224.977 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.977 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.977389915 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE985:985. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.78405 *10**21 V / m**2 V20 TOT/SRF= 0.67900 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39202 0.00000 0.00000 -0.39202 0.00000 0.00000 0.00000 -0.39202 0.00000 0.00000 -0.39202 0.00000 0.00000 0.00000 0.78405 0.00000 0.00000 0.78405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.92190 *10**21 V / m**2 V20 TOT/SRF= -1.66441 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96095 0.00000 0.00000 0.96095 0.00000 0.00000 0.00000 0.96095 0.00000 0.00000 0.96095 0.00000 0.00000 0.00000 -1.92190 0.00000 0.00000 -1.92190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12482 *10**21 V / m**2 V20 TOT/SRF= -0.97412 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56241 0.00000 0.00000 0.56241 0.00000 0.00000 0.00000 0.56241 0.00000 0.00000 0.56241 0.00000 0.00000 0.00000 -1.12482 0.00000 0.00000 -1.12482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.112822932 0.000000000 0.000000000 -965.112822932 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196420E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196420E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482661E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482661E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948635E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948635E-02 :DEN : DENSITY INTEGRAL = -6463.76347928 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60171 v5,v5c,v5x -0.72011 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 124 LOCAL ORBITAL :E2_0001: E( 2)= 0.1761 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 170 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 146 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400688 -3.6400688 -3.6332910 -3.6332910 -3.6277154 :EIG00006: -3.6262246 -2.1735684 -2.1734181 -2.1730202 -2.1730202 :EIG00011: -2.1729518 -2.1729518 -2.1724033 -2.1723752 -2.1718971 :EIG00016: -2.1718355 -1.8278502 -0.6218231 -0.6100741 -0.6100741 :EIG00021: -0.4977658 -0.3871314 0.0138638 0.0576172 0.0909189 :EIG00026: 0.0909189 0.1033937 0.1876509 0.1876509 0.2280251 :EIG00031: 0.2508288 0.2597465 0.3046802 0.3358695 0.3358695 :EIG00036: 0.5063305 0.5571680 0.5571680 0.6214790 0.6780065 :EIG00041: 0.7196463 0.7768560 0.7860351 0.8964731 0.8964731 :EIG00046: 0.9782770 1.0164551 1.1124318 1.1124318 1.1409993 :EIG00051: 1.1766104 1.1766104 1.2379788 1.2586734 1.3678377 :EIG00056: 1.3678377 1.3715325 1.3807196 1.4343786 1.6628163 :EIG00061: 1.6969854 1.7314008 1.7445799 1.7445799 1.8019211 :EIG00066: 1.8019211 1.8131054 1.8489298 1.9446220 1.9446220 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41780 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980789 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0483 0.0291 2.1340 4.3369 0.0000 1.2688 1.1731 1.2101 2.3964 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1103 5.9556 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.932549 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769824 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559910.0101 0.0092 0.5279 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1031 1.5395 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.968967 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724162 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0149 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1135 0.0565 0.1855 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.084569 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.05976502 1 5 9.25255188 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29153353 0.02259220 0.00163542 0.00178383 0.01222598 0.02259220 1.22121462 0.00060759 0.00127012 0.00093660 0.00163542 0.00060759 1.19740900 -0.00153221 0.03118846 0.00178383 0.00127012 -0.00153221 1.18409469 0.03211234 0.01222598 0.00093660 0.03118846 0.03211234 1.16551318 :NCOR 6.06054110 2 5 9.25372380 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29182172 -0.02227040 0.00176033 -0.00159641 0.01223912 -0.02227040 1.22121558 -0.00133724 0.00063613 -0.00090756 0.00176033 -0.00133724 1.18312539 0.00149511 0.03216769 -0.00159641 0.00063613 0.00149511 1.19882250 -0.03126498 0.01223912 -0.00090756 0.03216769 -0.03126498 1.16555591 # Ratio to renormalize= 1.000000032351 rho-rho_expected=-0.000002167516 :SUM : SUM OF EIGENVALUES = -92.021251886 :XSUM : SUM OF EIGENVALUES = -92.025714876 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.540754794 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978000095 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588469575 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863201007 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.329047179 # Tr(Sigma*G)/2= 69.8028383498 # Tr(Sigma*G)/2-Phidc= -70.5262088294 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3972708889 # Tr(log(-Gimp))= -27.0192556357 # Eimpurity= -94.2124303409 69.8028383498 :XEORB -4.73311252527 :EORB -10.3671623894 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536133997 Ry :2S 001: 2S -59.469861364 Ry :2PP001: 2P* -51.171108799 Ry :2P 001: 2P -50.253767653 Ry :3S 001: 3S -6.129296605 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.166695974 0.000000000 0.000000000 740.166695974 :1S 002: 1S -860.276499689 Ry :2S 002: 2S -108.409536309 Ry :2PP002: 2P* -96.766032166 Ry :2P 002: 2P -94.078756827 Ry :3S 002: 3S -13.166661725 Ry :3PP002: 3P* -9.255651343 Ry :3P 002: 3P -8.886612255 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071032748 Ry :2S 003: 2S -25.192671034 Ry :2PP003: 2P* -19.947916505 Ry :2P 003: 2P -19.735345684 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909824 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519799 0.000000 14883.362349 14889.882148 :RTO002: 2 39.814114 0.000000 34991.543479 35031.357593 :RTO003: 3 46.725752 0.000000 5093.991504 5140.717257 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7745631 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9798874 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689661 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241619 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776749 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804376 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686672 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003421 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001918 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000278 :DIS : CHARGE DISTANCE ( 0.0003421 for atom 1 spin 1) 0.0002191 :BIG check (qbig,qrms,qtot) 0.114D-03 0.176D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.574624383749733E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19163 DISTAN 0.845D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.437D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776863 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804238 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686747 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241166 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72520350 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.946 0.000 0.000 -224.946 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.946 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.946126958 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE986:986. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.78587 *10**21 V / m**2 V20 TOT/SRF= 0.68058 -0.04372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39294 0.00000 0.00000 -0.39294 0.00000 0.00000 0.00000 -0.39294 0.00000 0.00000 -0.39294 0.00000 0.00000 0.00000 0.78587 0.00000 0.00000 0.78587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.92261 *10**21 V / m**2 V20 TOT/SRF= -1.66503 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96131 0.00000 0.00000 0.96131 0.00000 0.00000 0.00000 0.96131 0.00000 0.00000 0.96131 0.00000 0.00000 0.00000 -1.92261 0.00000 0.00000 -1.92261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12479 *10**21 V / m**2 V20 TOT/SRF= -0.97410 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56240 0.00000 0.00000 0.56240 0.00000 0.00000 0.00000 0.56240 0.00000 0.00000 0.56240 0.00000 0.00000 0.00000 -1.12479 0.00000 0.00000 -1.12479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.320138288 0.000000000 0.000000000 -965.320138288 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196583E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196583E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482565E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482565E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948654E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948654E-02 :DEN : DENSITY INTEGRAL = -6463.76291182 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72010 -0.11839 -0.60171 v5,v5c,v5x -0.72010 -0.11839 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 121 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400842 -3.6400842 -3.6333064 -3.6333064 -3.6277382 :EIG00006: -3.6262473 -2.1735649 -2.1734145 -2.1730163 -2.1730163 :EIG00011: -2.1729479 -2.1729479 -2.1723997 -2.1723716 -2.1718931 :EIG00016: -2.1718315 -1.8278431 -0.6218169 -0.6100667 -0.6100667 :EIG00021: -0.4977686 -0.3871325 0.0138587 0.0576089 0.0909062 :EIG00026: 0.0909062 0.1033810 0.1876384 0.1876384 0.2280071 :EIG00031: 0.2508188 0.2597326 0.3046663 0.3358612 0.3358612 :EIG00036: 0.5063294 0.5571639 0.5571639 0.6214792 0.6780102 :EIG00041: 0.7196407 0.7768485 0.7860373 0.8964738 0.8964738 :EIG00046: 0.9782761 1.0164623 1.1124337 1.1124337 1.1410012 :EIG00051: 1.1766106 1.1766106 1.2379786 1.2586752 1.3678360 :EIG00056: 1.3678360 1.3715319 1.3807185 1.4343752 1.6628143 :EIG00061: 1.6969812 1.7314046 1.7445786 1.7445786 1.8019214 :EIG00066: 1.8019214 1.8131066 1.8489315 1.9446237 1.9446237 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41779 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980902 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0485 0.0291 2.1340 4.3369 0.0000 1.2689 1.1731 1.2101 2.3964 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9557 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.930196 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559910.0101 0.0092 0.5278 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1031 1.5395 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.968542 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724153 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1135 0.0565 0.1854 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.084500 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.05986690 1 5 9.25270723 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29156724 0.02259159 0.00163552 0.00178518 0.01222490 0.02259159 1.22121078 0.00060758 0.00127008 0.00093667 0.00163552 0.00060758 1.19744639 -0.00153204 0.03119070 0.00178518 0.00127008 -0.00153204 1.18413054 0.03211150 0.01222490 0.00093667 0.03119070 0.03211150 1.16551194 :NCOR 6.06064287 2 5 9.25387898 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29185536 -0.02226981 0.00176170 -0.00159652 0.01223804 -0.02226981 1.22121175 -0.00133720 0.00063613 -0.00090763 0.00176170 -0.00133720 1.18316123 0.00149493 0.03216685 -0.00159652 0.00063613 0.00149493 1.19885986 -0.03126724 0.01223804 -0.00090763 0.03216685 -0.03126724 1.16555467 # Ratio to renormalize= 1.000000032160 rho-rho_expected=-0.000002154735 :SUM : SUM OF EIGENVALUES = -92.021597331 :XSUM : SUM OF EIGENVALUES = -92.026060493 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.541025280 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978290133 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588795639 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863523378 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.329047179 # Tr(Sigma*G)/2= 69.8028383498 # Tr(Sigma*G)/2-Phidc= -70.5262088294 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3972708889 # Tr(log(-Gimp))= -27.0192556357 # Eimpurity= -94.2124303409 69.8028383498 :XEORB -4.73311252527 :EORB -10.3671623894 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536155512 Ry :2S 001: 2S -59.469882655 Ry :2PP001: 2P* -51.171130160 Ry :2P 001: 2P -50.253789006 Ry :3S 001: 3S -6.129314836 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.285938651 0.000000000 0.000000000 740.285938651 :1S 002: 1S -860.276494402 Ry :2S 002: 2S -108.409531579 Ry :2PP002: 2P* -96.766027353 Ry :2P 002: 2P -94.078752025 Ry :3S 002: 3S -13.166657783 Ry :3PP002: 3P* -9.255647422 Ry :3P 002: 3P -8.886608352 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071025066 Ry :2S 003: 2S -25.192663513 Ry :2PP003: 2P* -19.947908965 Ry :2P 003: 2P -19.735338146 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909825 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519862 0.000000 14883.362424 14889.882286 :RTO002: 2 39.814052 0.000000 34991.543447 35031.357499 :RTO003: 3 46.725717 0.000000 5093.991502 5140.717219 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7744353 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9800000 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689221 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241527 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776863 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804238 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686747 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241166 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001584 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000213 :DIS : CHARGE DISTANCE ( 0.0002243 for atom 1 spin 1) 0.0001573 :BIG check (qbig,qrms,qtot) 0.748D-04 0.123D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.182292974072153E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19165 DISTAN 0.797D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.411D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.422D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.266D-01 0.200D+00 0.111D+00 0.266D-01 :DIRM : MEMORY 1/8 RESCALE 4.222 RED 0.940 PRED 1.000 NEXT 0.902 :INFO : DMIXM and Projections 0.266D-01 0.902D+00 :DIRP : |BROYD|= 0.214D-03 |PRATT|= 0.526D-04 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.929D-03 |PRATT|= 0.228D-03 ANGLE= 0.3 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803784 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687013 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241205 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72524585 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.034 0.000 0.000 -225.034 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.034 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.034199637 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE987:987. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30401E+00 :EFG001: EFG = 0.79333 *10**21 V / m**2 V20 TOT/SRF= 0.68704 -0.04372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39666 0.00000 0.00000 -0.39666 0.00000 0.00000 0.00000 -0.39666 0.00000 0.00000 -0.39666 0.00000 0.00000 0.00000 0.79333 0.00000 0.00000 0.79333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.92561 *10**21 V / m**2 V20 TOT/SRF= -1.66762 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96280 0.00000 0.00000 0.96280 0.00000 0.00000 0.00000 0.96280 0.00000 0.00000 0.96280 0.00000 0.00000 0.00000 -1.92561 0.00000 0.00000 -1.92561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12468 *10**21 V / m**2 V20 TOT/SRF= -0.97400 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56234 0.00000 0.00000 0.56234 0.00000 0.00000 0.00000 0.56234 0.00000 0.00000 0.56234 0.00000 0.00000 0.00000 -1.12468 0.00000 0.00000 -1.12468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.047244068 0.000000000 0.000000000 -966.047244068 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197266E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197266E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482178E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482178E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948730E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948730E-02 :DEN : DENSITY INTEGRAL = -6463.76140466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72007 -0.11836 -0.60171 v5,v5c,v5x -0.72007 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401284 -3.6401284 -3.6333507 -3.6333507 -3.6278127 :EIG00006: -3.6263219 -2.1735526 -2.1734023 -2.1730030 -2.1730030 :EIG00011: -2.1729346 -2.1729346 -2.1723874 -2.1723592 -2.1718794 :EIG00016: -2.1718178 -1.8278191 -0.6217959 -0.6100420 -0.6100420 :EIG00021: -0.4977782 -0.3871360 0.0138425 0.0575847 0.0908657 :EIG00026: 0.0908657 0.1033443 0.1875986 0.1875986 0.2279486 :EIG00031: 0.2507865 0.2596931 0.3046274 0.3358347 0.3358347 :EIG00036: 0.5063273 0.5571516 0.5571516 0.6214798 0.6780225 :EIG00041: 0.7196232 0.7768233 0.7860454 0.8964769 0.8964769 :EIG00046: 0.9782727 1.0164868 1.1124405 1.1124405 1.1410082 :EIG00051: 1.1766120 1.1766120 1.2379786 1.2586817 1.3678311 :EIG00056: 1.3678311 1.3715299 1.3807145 1.4343649 1.6628068 :EIG00061: 1.6969668 1.7314177 1.7445741 1.7445741 1.8019228 :EIG00066: 1.8019228 1.8131110 1.8489381 1.9446300 1.9446300 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41775 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1340 4.3369 0.0000 1.2690 1.1731 1.2101 2.3967 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9561 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.920661 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769641 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5278 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.967143 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1854 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.084256 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06018138 1 5 9.25318549 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29169114 0.02258921 0.00163543 0.00178824 0.01222138 0.02258921 1.22118250 0.00060756 0.00127067 0.00093674 0.00163543 0.00060756 1.19757121 -0.00153114 0.03119800 0.00178824 0.00127067 -0.00153114 1.18425000 0.03210901 0.01222138 0.00093674 0.03119800 0.03210901 1.16548652 :NCOR 6.06095694 2 5 9.25435662 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29197900 -0.02226750 0.00176481 -0.00159643 0.01223451 -0.02226750 1.22118347 -0.00133777 0.00063611 -0.00090771 0.00176481 -0.00133777 1.18328064 0.00149404 0.03216437 -0.00159643 0.00063611 0.00149404 1.19898458 -0.03127456 0.01223451 -0.00090771 0.03216437 -0.03127456 1.16552925 # Ratio to renormalize= 1.000000032240 rho-rho_expected=-0.000002160084 :SUM : SUM OF EIGENVALUES = -92.022615537 :XSUM : SUM OF EIGENVALUES = -92.027079250 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.541807834 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979141156 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589745929 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864465819 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.329047179 # Tr(Sigma*G)/2= 69.8028383498 # Tr(Sigma*G)/2-Phidc= -70.5262088294 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3972708889 # Tr(log(-Gimp))= -27.0192556357 # Eimpurity= -94.2124303409 69.8028383498 :XEORB -4.73311252527 :EORB -10.3671623894 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536215752 Ry :2S 001: 2S -59.469943028 Ry :2PP001: 2P* -51.171190574 Ry :2P 001: 2P -50.253849415 Ry :3S 001: 3S -6.129370027 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.707568554 0.000000000 0.000000000 740.707568554 :1S 002: 1S -860.276476286 Ry :2S 002: 2S -108.409515399 Ry :2PP002: 2P* -96.766010891 Ry :2P 002: 2P -94.078735600 Ry :3S 002: 3S -13.166644134 Ry :3PP002: 3P* -9.255633837 Ry :3P 002: 3P -8.886594829 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070999157 Ry :2S 003: 2S -25.192638123 Ry :2PP003: 2P* -19.947883516 Ry :2P 003: 2P -19.735312700 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520079 0.000000 14883.362571 14889.882650 :RTO002: 2 39.813850 0.000000 34991.543341 35031.357191 :RTO003: 3 46.725600 0.000000 5093.991495 5140.717095 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687835 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803784 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687013 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241205 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000557 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000020 :DIS : CHARGE DISTANCE ( 0.0003152 for atom 1 spin 1) 0.0001488 :BIG check (qbig,qrms,qtot) 0.105D-03 0.143D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.070899565294788E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19171 DISTAN 0.643D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.357D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.427D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.307D-01 0.200D+00 0.142D+00 0.307D-01 :DIRM : MEMORY 2/8 RESCALE 4.273 RED 0.866 PRED 0.902 NEXT 0.705 :INFO : DMIXM and Projections 0.307D-01 0.705D+00 :DIRP : |BROYD|= 0.461D-03 |PRATT|= 0.495D-04 ANGLE= 2.6 DEGREES :DIRB : |BROYD|= 0.207D-02 |PRATT|= 0.228D-03 ANGLE= 4.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803520 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687318 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241227 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72537821 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.340 0.000 0.000 -225.340 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.340 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.339675514 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE988:988. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30399E+00 :EFG001: EFG = 0.80841 *10**21 V / m**2 V20 TOT/SRF= 0.70010 -0.04369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40420 0.00000 0.00000 -0.40420 0.00000 0.00000 0.00000 -0.40420 0.00000 0.00000 -0.40420 0.00000 0.00000 0.00000 0.80841 0.00000 0.00000 0.80841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93220 *10**21 V / m**2 V20 TOT/SRF= -1.67334 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96610 0.00000 0.00000 0.96610 0.00000 0.00000 0.00000 0.96610 0.00000 0.00000 0.96610 0.00000 0.00000 0.00000 -1.93220 0.00000 0.00000 -1.93220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36254E+00 :EFG003: EFG = -1.12439 *10**21 V / m**2 V20 TOT/SRF= -0.97375 -0.03388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56220 0.00000 0.00000 0.56220 0.00000 0.00000 0.00000 0.56220 0.00000 0.00000 0.56220 0.00000 0.00000 0.00000 -1.12439 0.00000 0.00000 -1.12439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.766733672 0.000000000 0.000000000 -966.766733672 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198774E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198774E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481386E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481386E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948875E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948875E-02 :DEN : DENSITY INTEGRAL = -6463.76328524 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11833 -0.11833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72004 -0.11833 -0.60171 v5,v5c,v5x -0.72004 -0.11833 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84062 -0.69984 v5,v5c,v5x -1.54045 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 148 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401030 -3.6401030 -3.6333251 -3.6333251 -3.6278516 :EIG00006: -3.6263609 -2.1735419 -2.1733915 -2.1729899 -2.1729899 :EIG00011: -2.1729215 -2.1729215 -2.1723764 -2.1723482 -2.1718658 :EIG00016: -2.1718042 -1.8278015 -0.6217811 -0.6100235 -0.6100235 :EIG00021: -0.4977841 -0.3871366 0.0138379 0.0575946 0.0908529 :EIG00026: 0.0908529 0.1033632 0.1875874 0.1875874 0.2279209 :EIG00031: 0.2507753 0.2597180 0.3046571 0.3358267 0.3358267 :EIG00036: 0.5063372 0.5571525 0.5571525 0.6214811 0.6780302 :EIG00041: 0.7196225 0.7768065 0.7860533 0.8964829 0.8964829 :EIG00046: 0.9782675 1.0165059 1.1124479 1.1124479 1.1410170 :EIG00051: 1.1766163 1.1766163 1.2379819 1.2586867 1.3678307 :EIG00056: 1.3678307 1.3715306 1.3807102 1.4343664 1.6627979 :EIG00061: 1.6969560 1.7314271 1.7445698 1.7445698 1.8019268 :EIG00066: 1.8019268 1.8131159 1.8489470 1.9446379 1.9446379 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41775 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981295 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4709 6.0488 0.0291 2.1340 4.3369 0.0000 1.2692 1.1729 1.2099 2.3968 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9561 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.901842 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5278 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.966924 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1854 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.084002 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06019757 1 5 9.25319940 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29185929 0.02258353 0.00163177 0.00177955 0.01222076 0.02258353 1.22105314 0.00060740 0.00127118 0.00093694 0.00163177 0.00060740 1.19765557 -0.00152842 0.03120159 0.00177955 0.00127118 -0.00152842 1.18432491 0.03211540 0.01222076 0.00093694 0.03120159 0.03211540 1.16530467 :NCOR 6.06097263 2 5 9.25436979 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29214677 -0.02226190 0.00175622 -0.00159277 0.01223386 -0.02226190 1.22105409 -0.00133828 0.00063594 -0.00090791 0.00175622 -0.00133828 1.18335557 0.00149130 0.03217073 -0.00159277 0.00063594 0.00149130 1.19906876 -0.03127814 0.01223386 -0.00090791 0.03217073 -0.03127814 1.16534744 # Ratio to renormalize= 1.000000032048 rho-rho_expected=-0.000002147237 :SUM : SUM OF EIGENVALUES = -92.022274725 :XSUM : SUM OF EIGENVALUES = -92.026738760 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.541419296 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978820166 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589337890 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864085740 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.329047179 # Tr(Sigma*G)/2= 69.8028383498 # Tr(Sigma*G)/2-Phidc= -70.5262088294 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3972708889 # Tr(log(-Gimp))= -27.0192556357 # Eimpurity= -94.2124303409 69.8028383498 :XEORB -4.73311252527 :EORB -10.3671623894 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536169992 Ry :2S 001: 2S -59.469903623 Ry :2PP001: 2P* -51.171149804 Ry :2P 001: 2P -50.253808776 Ry :3S 001: 3S -6.129364100 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.150427291 0.000000000 0.000000000 741.150427291 :1S 002: 1S -860.276460859 Ry :2S 002: 2S -108.409501812 Ry :2PP002: 2P* -96.765997081 Ry :2P 002: 2P -94.078721820 Ry :3S 002: 3S -13.166631290 Ry :3PP002: 3P* -9.255621037 Ry :3P 002: 3P -8.886582053 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070980928 Ry :2S 003: 2S -25.192620049 Ry :2PP003: 2P* -19.947865424 Ry :2P 003: 2P -19.735294610 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909824 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520272 0.000000 14883.361892 14889.882164 :RTO002: 2 39.813736 0.000000 34991.543284 35031.357020 :RTO003: 3 46.725550 0.000000 5093.991493 5140.717043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740215 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803931 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687567 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803520 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687318 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241227 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001740 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000091 :DIS : CHARGE DISTANCE ( 0.0001740 for atom 1 spin 1) 0.0000829 :BIG check (qbig,qrms,qtot) 0.580D-04 0.789D-04 0.829D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.272382873328860E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19181 DISTAN 0.430D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.239D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.430D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.459D-01 0.200D+00 0.190D+00 0.459D-01 :DIRM : MEMORY 3/8 RESCALE 4.299 RED 0.669 PRED 0.705 NEXT 0.527 :INFO : DMIXM and Projections 0.459D-01 0.527D+00 :DIRP : |BROYD|= 0.713D-03 |PRATT|= 0.498D-04 ANGLE= 11.3 DEGREES :DIRB : |BROYD|= 0.319D-02 |PRATT|= 0.228D-03 ANGLE= 10.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776859 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803203 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687744 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241245 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72539795 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.616 0.000 0.000 -225.616 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.616 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.616306381 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE989:989. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30395E+00 :EFG001: EFG = 0.82969 *10**21 V / m**2 V20 TOT/SRF= 0.71853 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41484 0.00000 0.00000 -0.41484 0.00000 0.00000 0.00000 -0.41484 0.00000 0.00000 -0.41484 0.00000 0.00000 0.00000 0.82969 0.00000 0.00000 0.82969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.94248 *10**21 V / m**2 V20 TOT/SRF= -1.68224 0.00568 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97124 0.00000 0.00000 0.97124 0.00000 0.00000 0.00000 0.97124 0.00000 0.00000 0.97124 0.00000 0.00000 0.00000 -1.94248 0.00000 0.00000 -1.94248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36256E+00 :EFG003: EFG = -1.12392 *10**21 V / m**2 V20 TOT/SRF= -0.97334 -0.03386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56196 0.00000 0.00000 0.56196 0.00000 0.00000 0.00000 0.56196 0.00000 0.00000 0.56196 0.00000 0.00000 0.00000 -1.12392 0.00000 0.00000 -1.12392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 967.643792041 0.000000000 0.000000000 -967.643792041 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201091E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201091E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480118E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480118E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949094E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949094E-02 :DEN : DENSITY INTEGRAL = -6463.76644401 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11831 -0.11831 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84063 -0.84063 :VZERO:v0,v0c,v0x -0.72001 -0.11831 -0.60171 v5,v5c,v5x -0.72001 -0.11831 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84063 -0.69983 v5,v5c,v5x -1.54046 -0.84063 -0.69983 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 146 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400543 -3.6400543 -3.6332761 -3.6332761 -3.6278958 :EIG00006: -3.6264051 -2.1735273 -2.1733770 -2.1729720 -2.1729720 :EIG00011: -2.1729036 -2.1729036 -2.1723615 -2.1723333 -2.1718469 :EIG00016: -2.1717854 -1.8277818 -0.6217648 -0.6100028 -0.6100028 :EIG00021: -0.4977899 -0.3871359 0.0138344 0.0576158 0.0908427 :EIG00026: 0.0908427 0.1034012 0.1875795 0.1875795 0.2278908 :EIG00031: 0.2507645 0.2597650 0.3047116 0.3358210 0.3358210 :EIG00036: 0.5063531 0.5571568 0.5571568 0.6214832 0.6780384 :EIG00041: 0.7196259 0.7767867 0.7860630 0.8964913 0.8964913 :EIG00046: 0.9782600 1.0165280 1.1124574 1.1124574 1.1410289 :EIG00051: 1.1766225 1.1766225 1.2379869 1.2586923 1.3678315 :EIG00056: 1.3678315 1.3715319 1.3807055 1.4343717 1.6627864 :EIG00061: 1.6969432 1.7314374 1.7445644 1.7445644 1.8019326 :EIG00066: 1.8019326 1.8131224 1.8489591 1.9446485 1.9446485 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41775 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981285 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0488 0.0291 2.1340 4.3369 0.0000 1.2694 1.1726 1.2097 2.3970 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.874825 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5278 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.966946 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724100 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1854 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.083688 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06015718 1 5 9.25312143 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29209381 0.02257532 0.00162605 0.00176520 0.01222066 0.02257532 1.22085981 0.00060715 0.00127209 0.00093718 0.00162605 0.00060715 1.19775838 -0.00152452 0.03120533 0.00176520 0.00127209 -0.00152452 1.18441447 0.03212574 0.01222066 0.00093718 0.03120533 0.03212574 1.16503070 :NCOR 6.06093154 2 5 9.25429077 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29238074 -0.02225381 0.00174202 -0.00158706 0.01223372 -0.02225381 1.22086075 -0.00133918 0.00063569 -0.00090816 0.00174202 -0.00133918 1.18344519 0.00148738 0.03218101 -0.00158706 0.00063569 0.00148738 1.19917134 -0.03128187 0.01223372 -0.00090816 0.03218101 -0.03128187 1.16507352 # Ratio to renormalize= 1.000000032001 rho-rho_expected=-0.000002144057 :SUM : SUM OF EIGENVALUES = -92.021518271 :XSUM : SUM OF EIGENVALUES = -92.025982654 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.540641232 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978127934 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588495952 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863285496 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.329047179 # Tr(Sigma*G)/2= 69.8028383498 # Tr(Sigma*G)/2-Phidc= -70.5262088294 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3972708889 # Tr(log(-Gimp))= -27.0192556357 # Eimpurity= -94.2124303409 69.8028383498 :XEORB -4.73311252527 :EORB -10.3671623894 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536090381 Ry :2S 001: 2S -59.469832574 Ry :2PP001: 2P* -51.171076829 Ry :2P 001: 2P -50.253735986 Ry :3S 001: 3S -6.129343298 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.703686973 0.000000000 0.000000000 741.703686973 :1S 002: 1S -860.276440954 Ry :2S 002: 2S -108.409484239 Ry :2PP002: 2P* -96.765979250 Ry :2P 002: 2P -94.078704024 Ry :3S 002: 3S -13.166613765 Ry :3PP002: 3P* -9.255603558 Ry :3P 002: 3P -8.886564587 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070961311 Ry :2S 003: 2S -25.192600382 Ry :2PP003: 2P* -19.947845763 Ry :2P 003: 2P -19.735274949 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909822 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520514 0.000000 14883.360869 14889.881383 :RTO002: 2 39.813580 0.000000 34991.543236 35031.356816 :RTO003: 3 46.725507 0.000000 5093.991493 5140.717000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7740778 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803832 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687438 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776859 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803203 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687744 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241245 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001423 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000349 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000160 :DIS : CHARGE DISTANCE ( 0.0001423 for atom 1 spin 1) 0.0000741 :BIG check (qbig,qrms,qtot) 0.474D-04 0.657D-04 0.741D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.005659291637129E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19196 DISTAN 0.200D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.118D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.434D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.917D-01 0.200D+00 0.127D+00 0.917D-01 :DIRM : MEMORY 4/8 RESCALE 4.340 RED 0.494 PRED 0.527 NEXT 0.788 :INFO : DMIXM and Projections 0.917D-01 0.788D+00 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.468D-04 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.610D-03 |PRATT|= 0.225D-03 ANGLE= 18.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803259 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687728 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241203 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72540031 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.940 0.000 0.000 -225.940 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.940 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.940105068 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE990:990. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30397E+00 :EFG001: EFG = 0.82505 *10**21 V / m**2 V20 TOT/SRF= 0.71451 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.41252 0.00000 0.00000 -0.41252 0.00000 0.00000 0.00000 -0.41252 0.00000 0.00000 -0.41252 0.00000 0.00000 0.00000 0.82505 0.00000 0.00000 0.82505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.94440 *10**21 V / m**2 V20 TOT/SRF= -1.68390 0.00569 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97220 0.00000 0.00000 0.97220 0.00000 0.00000 0.00000 0.97220 0.00000 0.00000 0.97220 0.00000 0.00000 0.00000 -1.94440 0.00000 0.00000 -1.94440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36255E+00 :EFG003: EFG = -1.12374 *10**21 V / m**2 V20 TOT/SRF= -0.97319 -0.03387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56187 0.00000 0.00000 0.56187 0.00000 0.00000 0.00000 0.56187 0.00000 0.00000 0.56187 0.00000 0.00000 0.00000 -1.12374 0.00000 0.00000 -1.12374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 967.174448499 0.000000000 0.000000000 -967.174448499 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201383E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201383E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479717E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479717E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949119E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949119E-02 :DEN : DENSITY INTEGRAL = -6463.76608198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11832 -0.11832 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84064 -0.84064 :VZERO:v0,v0c,v0x -0.72003 -0.11832 -0.60170 v5,v5c,v5x -0.72003 -0.11832 -0.60170 :VZERY:v0,v0c,v0x -1.54046 -0.84064 -0.69982 v5,v5c,v5x -1.54046 -0.84064 -0.69982 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400533 -3.6400533 -3.6332751 -3.6332751 -3.6278828 :EIG00006: -3.6263920 -2.1735280 -2.1733777 -2.1729727 -2.1729727 :EIG00011: -2.1729043 -2.1729043 -2.1723622 -2.1723340 -2.1718477 :EIG00016: -2.1717861 -1.8277957 -0.6217764 -0.6100170 -0.6100170 :EIG00021: -0.4977832 -0.3871318 0.0138376 0.0576188 0.0908519 :EIG00026: 0.0908519 0.1034055 0.1875884 0.1875884 0.2279015 :EIG00031: 0.2507684 0.2597661 0.3047131 0.3358285 0.3358285 :EIG00036: 0.5063523 0.5571592 0.5571592 0.6214841 0.6780320 :EIG00041: 0.7196302 0.7767945 0.7860582 0.8964890 0.8964890 :EIG00046: 0.9782606 1.0165147 1.1124536 1.1124536 1.1410259 :EIG00051: 1.1766218 1.1766218 1.2379854 1.2586880 1.3678330 :EIG00056: 1.3678330 1.3715310 1.3807101 1.4343762 1.6627913 :EIG00061: 1.6969488 1.7314291 1.7445667 1.7445667 1.8019318 :EIG00066: 1.8019318 1.8131204 1.8489564 1.9446462 1.9446462 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41776 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981241 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0487 0.0291 2.1340 4.3369 0.0000 1.2694 1.1726 1.2098 2.3970 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.878486 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5278 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.967428 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1854 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.083844 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06012924 1 5 9.25308027 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29206349 0.02257631 0.00162624 0.00176522 0.01222148 0.02257631 1.22088265 0.00060711 0.00127196 0.00093715 0.00162624 0.00060711 1.19773025 -0.00152540 0.03120335 0.00176522 0.00127196 -0.00152540 1.18438853 0.03212533 0.01222148 0.00093715 0.03120335 0.03212533 1.16506432 :NCOR 6.06090371 2 5 9.25424978 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29235050 -0.02225478 0.00174203 -0.00158724 0.01223454 -0.02225478 1.22088359 -0.00133905 0.00063564 -0.00090813 0.00174203 -0.00133905 1.18341926 0.00148827 0.03218061 -0.00158724 0.00063564 0.00148827 1.19914324 -0.03127989 0.01223454 -0.00090813 0.03218061 -0.03127989 1.16510713 # Ratio to renormalize= 1.000000032011 rho-rho_expected=-0.000002144720 :SUM : SUM OF EIGENVALUES = -92.021413525 :XSUM : SUM OF EIGENVALUES = -92.025877713 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.540574324 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978030349 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588421688 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863196579 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.329047179 # Tr(Sigma*G)/2= 69.8028383498 # Tr(Sigma*G)/2-Phidc= -70.5262088294 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3972708889 # Tr(log(-Gimp))= -27.0192556357 # Eimpurity= -94.2124303409 69.8028383498 :XEORB -4.73311252527 :EORB -10.3671623894 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536105309 Ry :2S 001: 2S -59.469841789 Ry :2PP001: 2P* -51.171086972 Ry :2P 001: 2P -50.253746044 Ry :3S 001: 3S -6.129338857 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.448919287 0.000000000 0.000000000 741.448919287 :1S 002: 1S -860.276445389 Ry :2S 002: 2S -108.409487871 Ry :2PP002: 2P* -96.765983038 Ry :2P 002: 2P -94.078707791 Ry :3S 002: 3S -13.166614825 Ry :3PP002: 3P* -9.255604571 Ry :3P 002: 3P -8.886565541 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070977536 Ry :2S 003: 2S -25.192615930 Ry :2PP003: 2P* -19.947861389 Ry :2P 003: 2P -19.735290570 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909822 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520425 0.000000 14883.361163 14889.881588 :RTO002: 2 39.813527 0.000000 34991.543321 35031.356848 :RTO003: 3 46.725559 0.000000 5093.991502 5140.717060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687578 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241102 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803259 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687728 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241203 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001074 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000053 :DIS : CHARGE DISTANCE ( 0.0001074 for atom 1 spin 1) 0.0000505 :BIG check (qbig,qrms,qtot) 0.358D-04 0.486D-04 0.505D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.870989530551271E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19197 DISTAN 0.133D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.822D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.438D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.132D+00 0.200D+00 0.453D+00 0.132D+00 :DIRM : MEMORY 5/8 RESCALE 4.383 RED 0.694 PRED 0.788 NEXT 0.221 :INFO : DMIXM and Projections 0.132D+00 0.221D+00 :DIRP : |BROYD|= 0.271D-03 |PRATT|= 0.453D-04 ANGLE= 18.4 DEGREES :DIRB : |BROYD|= 0.126D-02 |PRATT|= 0.225D-03 ANGLE= 18.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776881 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241141 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72538414 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.726 0.000 0.000 -225.726 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.726 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.725529212 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE991:991. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30399E+00 :EFG001: EFG = 0.81495 *10**21 V / m**2 V20 TOT/SRF= 0.70577 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40748 0.00000 0.00000 -0.40748 0.00000 0.00000 0.00000 -0.40748 0.00000 0.00000 -0.40748 0.00000 0.00000 0.00000 0.81495 0.00000 0.00000 0.81495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.94852 *10**21 V / m**2 V20 TOT/SRF= -1.68746 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97426 0.00000 0.00000 0.97426 0.00000 0.00000 0.00000 0.97426 0.00000 0.00000 0.97426 0.00000 0.00000 0.00000 -1.94852 0.00000 0.00000 -1.94852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12339 *10**21 V / m**2 V20 TOT/SRF= -0.97289 -0.03389 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.460120611 0.000000000 0.000000000 -966.460120611 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201997E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201997E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478861E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478861E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949185E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949185E-02 :DEN : DENSITY INTEGRAL = -6463.76471388 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11835 -0.11835 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84064 -0.84064 :VZERO:v0,v0c,v0x -0.72005 -0.11835 -0.60170 v5,v5c,v5x -0.72005 -0.11835 -0.60170 :VZERY:v0,v0c,v0x -1.54046 -0.84064 -0.69982 v5,v5c,v5x -1.54046 -0.84064 -0.69982 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 145 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400679 -3.6400679 -3.6332899 -3.6332899 -3.6278705 :EIG00006: -3.6263797 -2.1735295 -2.1733792 -2.1729741 -2.1729741 :EIG00011: -2.1729057 -2.1729057 -2.1723637 -2.1723355 -2.1718491 :EIG00016: -2.1717875 -1.8278149 -0.6217921 -0.6100369 -0.6100369 :EIG00021: -0.4977740 -0.3871263 0.0138396 0.0576148 0.0908599 :EIG00026: 0.0908599 0.1033990 0.1875956 0.1875956 0.2279106 :EIG00031: 0.2507696 0.2597519 0.3046994 0.3358358 0.3358358 :EIG00036: 0.5063481 0.5571602 0.5571602 0.6214855 0.6780234 :EIG00041: 0.7196325 0.7768043 0.7860514 0.8964848 0.8964848 :EIG00046: 0.9782622 1.0164959 1.1124478 1.1124478 1.1410210 :EIG00051: 1.1766200 1.1766200 1.2379817 1.2586819 1.3678345 :EIG00056: 1.3678345 1.3715288 1.3807175 1.4343806 1.6627997 :EIG00061: 1.6969562 1.7314176 1.7445704 1.7445704 1.8019299 :EIG00066: 1.8019299 1.8131174 1.8489524 1.9446424 1.9446424 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41776 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4709 6.0488 0.0291 2.1340 4.3369 0.0000 1.2693 1.1727 1.2098 2.3969 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.886481 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5278 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.967926 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724121 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1135 0.0565 0.1854 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.084091 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06015531 1 5 9.25312460 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29200736 0.02257846 0.00162739 0.00176817 0.01222204 0.02257846 1.22094084 0.00060705 0.00127147 0.00093714 0.00162739 0.00060705 1.19769326 -0.00152729 0.03120117 0.00176817 0.00127147 -0.00152729 1.18435635 0.03212249 0.01222204 0.00093714 0.03120117 0.03212249 1.16515750 :NCOR 6.06092998 2 5 9.25429440 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29229452 -0.02225689 0.00174494 -0.00158839 0.01223510 -0.02225689 1.22094178 -0.00133858 0.00063559 -0.00090811 0.00174494 -0.00133858 1.18338706 0.00149017 0.03217779 -0.00158839 0.00063559 0.00149017 1.19910632 -0.03127770 0.01223510 -0.00090811 0.03217779 -0.03127770 1.16520029 # Ratio to renormalize= 1.000000032272 rho-rho_expected=-0.000002162206 :SUM : SUM OF EIGENVALUES = -92.021574824 :XSUM : SUM OF EIGENVALUES = -92.026038766 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.540748782 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978159579 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588627968 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863373345 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.329047179 # Tr(Sigma*G)/2= 69.8028383498 # Tr(Sigma*G)/2-Phidc= -70.5262088294 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3972708889 # Tr(log(-Gimp))= -27.0192556357 # Eimpurity= -94.2124303409 69.8028383498 :XEORB -4.73311252527 :EORB -10.3671623894 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536153797 Ry :2S 001: 2S -59.469878950 Ry :2PP001: 2P* -51.171126023 Ry :2P 001: 2P -50.253784921 Ry :3S 001: 3S -6.129346056 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.064959178 0.000000000 0.000000000 741.064959178 :1S 002: 1S -860.276452473 Ry :2S 002: 2S -108.409493795 Ry :2PP002: 2P* -96.765989186 Ry :2P 002: 2P -94.078713908 Ry :3S 002: 3S -13.166616792 Ry :3PP002: 3P* -9.255606454 Ry :3P 002: 3P -8.886567327 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070999479 Ry :2S 003: 2S -25.192637211 Ry :2PP003: 2P* -19.947882749 Ry :2P 003: 2P -19.735311925 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909824 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520298 0.000000 14883.361810 14889.882109 :RTO002: 2 39.813421 0.000000 34991.543455 35031.356876 :RTO003: 3 46.725619 0.000000 5093.991511 5140.717130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741162 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241209 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776881 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241141 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000086 :DIS : CHARGE DISTANCE ( 0.0000540 for atom 1 spin 1) 0.0000292 :BIG check (qbig,qrms,qtot) 0.180D-04 0.252D-04 0.292D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.878580294190472E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19199 DISTAN 0.371D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.207D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.438D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.265D+00 0.200D+00 0.249D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 4.384 RED 0.253 PRED 0.221 NEXT 0.402 :INFO : DMIXM and Projections 0.200D+00 0.402D+00 :DIRP : |BROYD|= 0.261D-04 |PRATT|= 0.191D-04 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.879D-04 |PRATT|= 0.860D-04 ANGLE= 25.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803283 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687676 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241161 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72538579 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.395 0.000 0.000 -225.395 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.395 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.395161433 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE992:992. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30398E+00 :EFG001: EFG = 0.81370 *10**21 V / m**2 V20 TOT/SRF= 0.70468 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40685 0.00000 0.00000 -0.40685 0.00000 0.00000 0.00000 -0.40685 0.00000 0.00000 -0.40685 0.00000 0.00000 0.00000 0.81370 0.00000 0.00000 0.81370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.94885 *10**21 V / m**2 V20 TOT/SRF= -1.68776 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97443 0.00000 0.00000 0.97443 0.00000 0.00000 0.00000 0.97443 0.00000 0.00000 0.97443 0.00000 0.00000 0.00000 -1.94885 0.00000 0.00000 -1.94885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36254E+00 :EFG003: EFG = -1.12342 *10**21 V / m**2 V20 TOT/SRF= -0.97291 -0.03389 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.611954204 0.000000000 0.000000000 -966.611954204 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4202034E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4202034E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478801E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478801E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949201E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949201E-02 :DEN : DENSITY INTEGRAL = -6463.76474464 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11834 -0.11834 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84064 -0.84064 :VZERO:v0,v0c,v0x -0.72004 -0.11834 -0.60170 v5,v5c,v5x -0.72004 -0.11834 -0.60170 :VZERY:v0,v0c,v0x -1.54046 -0.84064 -0.69982 v5,v5c,v5x -1.54046 -0.84064 -0.69982 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 121 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 163 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400697 -3.6400697 -3.6332917 -3.6332917 -3.6278681 :EIG00006: -3.6263773 -2.1735321 -2.1733818 -2.1729766 -2.1729766 :EIG00011: -2.1729082 -2.1729082 -2.1723663 -2.1723381 -2.1718515 :EIG00016: -2.1717899 -1.8278094 -0.6217875 -0.6100314 -0.6100314 :EIG00021: -0.4977772 -0.3871287 0.0138388 0.0576119 0.0908586 :EIG00026: 0.0908586 0.1033955 0.1875942 0.1875942 0.2279111 :EIG00031: 0.2507708 0.2597490 0.3046966 0.3358339 0.3358339 :EIG00036: 0.5063472 0.5571598 0.5571598 0.6214849 0.6780260 :EIG00041: 0.7196305 0.7768030 0.7860535 0.8964851 0.8964851 :EIG00046: 0.9782632 1.0165007 1.1124489 1.1124489 1.1410214 :EIG00051: 1.1766199 1.1766199 1.2379815 1.2586837 1.3678343 :EIG00056: 1.3678343 1.3715290 1.3807158 1.4343787 1.6627989 :EIG00061: 1.6969547 1.7314210 1.7445703 1.7445703 1.8019296 :EIG00066: 1.8019296 1.8131180 1.8489531 1.9446425 1.9446425 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41776 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981247 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4709 6.0488 0.0291 2.1340 4.3369 0.0000 1.2693 1.1727 1.2098 2.3969 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.887689 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5278 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.967745 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1135 0.0565 0.1854 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.084048 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06015146 1 5 9.25311963 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29199616 0.02257874 0.00162787 0.00176936 0.01222179 0.02257874 1.22094580 0.00060710 0.00127144 0.00093710 0.00162787 0.00060710 1.19768738 -0.00152729 0.03120146 0.00176936 0.00127144 -0.00152729 1.18435157 0.03212165 0.01222179 0.00093710 0.03120146 0.03212165 1.16517054 :NCOR 6.06092616 2 5 9.25428947 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29228335 -0.02225717 0.00174612 -0.00158887 0.01223486 -0.02225717 1.22094675 -0.00133854 0.00063563 -0.00090807 0.00174612 -0.00133854 1.18338228 0.00149017 0.03217695 -0.00158887 0.00063563 0.00149017 1.19910045 -0.03127799 0.01223486 -0.00090807 0.03217695 -0.03127799 1.16521333 # Ratio to renormalize= 1.000000032163 rho-rho_expected=-0.000002154949 :SUM : SUM OF EIGENVALUES = -92.021635156 :XSUM : SUM OF EIGENVALUES = -92.026099151 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.540804746 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978223215 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588680682 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863433325 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.329047179 # Tr(Sigma*G)/2= 69.8028383498 # Tr(Sigma*G)/2-Phidc= -70.5262088294 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3972708889 # Tr(log(-Gimp))= -27.0192556357 # Eimpurity= -94.2124303409 69.8028383498 :XEORB -4.73311252527 :EORB -10.3671623894 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536148643 Ry :2S 001: 2S -59.469875104 Ry :2PP001: 2P* -51.171121954 Ry :2P 001: 2P -50.253780873 Ry :3S 001: 3S -6.129346233 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.150885450 0.000000000 0.000000000 741.150885450 :1S 002: 1S -860.276453483 Ry :2S 002: 2S -108.409495100 Ry :2PP002: 2P* -96.765990417 Ry :2P 002: 2P -94.078715149 Ry :3S 002: 3S -13.166619308 Ry :3PP002: 3P* -9.255608969 Ry :3P 002: 3P -8.886569862 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070991737 Ry :2S 003: 2S -25.192630227 Ry :2PP003: 2P* -19.947875679 Ry :2P 003: 2P -19.735304859 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909823 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520319 0.000000 14883.361720 14889.882039 :RTO002: 2 39.813481 0.000000 34991.543423 35031.356904 :RTO003: 3 46.725596 0.000000 5093.991502 5140.717097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803457 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687559 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241178 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803283 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687676 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241161 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000024 :DIS : CHARGE DISTANCE ( 0.0000323 for atom 1 spin 1) 0.0000170 :BIG check (qbig,qrms,qtot) 0.108D-04 0.150D-04 0.170D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.716104569044188E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19198 DISTAN 0.185D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.117D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.442D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.354D+00 0.200D+00 0.552D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.418 RED 0.565 PRED 0.402 NEXT 0.181 :INFO : DMIXM and Projections 0.200D+00 0.181D+00 :DIRP : |BROYD|= 0.166D-04 |PRATT|= 0.961D-05 ANGLE= 15.0 DEGREES :DIRB : |BROYD|= 0.541D-04 |PRATT|= 0.486D-04 ANGLE= 25.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776929 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803302 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687649 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72538559 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.461 0.000 0.000 -225.461 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.461 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.461068754 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE993:993. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30398E+00 :EFG001: EFG = 0.81304 *10**21 V / m**2 V20 TOT/SRF= 0.70411 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40652 0.00000 0.00000 -0.40652 0.00000 0.00000 0.00000 -0.40652 0.00000 0.00000 -0.40652 0.00000 0.00000 0.00000 0.81304 0.00000 0.00000 0.81304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.94906 *10**21 V / m**2 V20 TOT/SRF= -1.68794 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97453 0.00000 0.00000 0.97453 0.00000 0.00000 0.00000 0.97453 0.00000 0.00000 0.97453 0.00000 0.00000 0.00000 -1.94906 0.00000 0.00000 -1.94906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36254E+00 :EFG003: EFG = -1.12344 *10**21 V / m**2 V20 TOT/SRF= -0.97292 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56172 0.00000 0.00000 0.56172 0.00000 0.00000 0.00000 0.56172 0.00000 0.00000 0.56172 0.00000 0.00000 0.00000 -1.12344 0.00000 0.00000 -1.12344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.660298798 0.000000000 0.000000000 -966.660298798 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4202064E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4202064E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478758E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478758E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949212E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949212E-02 :DEN : DENSITY INTEGRAL = -6463.76489682 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11834 -0.11834 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84064 -0.84064 :VZERO:v0,v0c,v0x -0.72004 -0.11834 -0.60170 v5,v5c,v5x -0.72004 -0.11834 -0.60170 :VZERY:v0,v0c,v0x -1.54046 -0.84064 -0.69982 v5,v5c,v5x -1.54046 -0.84064 -0.69982 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400677 -3.6400677 -3.6332897 -3.6332897 -3.6278641 :EIG00006: -3.6263733 -2.1735337 -2.1733834 -2.1729781 -2.1729781 :EIG00011: -2.1729097 -2.1729097 -2.1723678 -2.1723397 -2.1718529 :EIG00016: -2.1717913 -1.8278075 -0.6217859 -0.6100294 -0.6100294 :EIG00021: -0.4977784 -0.3871298 0.0138392 0.0576121 0.0908597 :EIG00026: 0.0908597 0.1033962 0.1875953 0.1875953 0.2279137 :EIG00031: 0.2507728 0.2597502 0.3046980 0.3358342 0.3358342 :EIG00036: 0.5063470 0.5571601 0.5571601 0.6214846 0.6780268 :EIG00041: 0.7196305 0.7768032 0.7860543 0.8964853 0.8964853 :EIG00046: 0.9782637 1.0165023 1.1124493 1.1124493 1.1410214 :EIG00051: 1.1766198 1.1766198 1.2379814 1.2586844 1.3678345 :EIG00056: 1.3678345 1.3715292 1.3807150 1.4343783 1.6627987 :EIG00061: 1.6969545 1.7314222 1.7445703 1.7445703 1.8019295 :EIG00066: 1.8019295 1.8131181 1.8489534 1.9446424 1.9446424 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41776 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4709 6.0487 0.0291 2.1340 4.3369 0.0000 1.2693 1.1727 1.2098 2.3969 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9560 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.888307 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769622 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0101 0.0092 0.5278 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.967715 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1135 0.0565 0.1854 0.0034 0.1700 :VZZ003: EFG INSIDE SPHERE 3 = -1.084034 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06013348 1 5 9.25309243 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29198840 0.02257887 0.00162801 0.00176955 0.01222184 0.02257887 1.22094659 0.00060711 0.00127141 0.00093708 0.00162801 0.00060711 1.19768014 -0.00152724 0.03120130 0.00176955 0.00127141 -0.00152724 1.18434489 0.03212155 0.01222184 0.00093708 0.03120130 0.03212155 1.16517347 :NCOR 6.06090820 2 5 9.25426231 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29227560 -0.02225729 0.00174630 -0.00158901 0.01223492 -0.02225729 1.22094753 -0.00133851 0.00063565 -0.00090805 0.00174630 -0.00133851 1.18337560 0.00149012 0.03217685 -0.00158901 0.00063565 0.00149012 1.19909322 -0.03127784 0.01223492 -0.00090805 0.03217685 -0.03127784 1.16521626 # Ratio to renormalize= 1.000000032234 rho-rho_expected=-0.000002159653 :SUM : SUM OF EIGENVALUES = -92.021601853 :XSUM : SUM OF EIGENVALUES = -92.026065848 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.540780844 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978200809 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588645883 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863402909 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.329047179 # Tr(Sigma*G)/2= 69.8028383498 # Tr(Sigma*G)/2-Phidc= -70.5262088294 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3972708889 # Tr(log(-Gimp))= -27.0192556357 # Eimpurity= -94.2124303409 69.8028383498 :XEORB -4.73311252527 :EORB -10.3671623894 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536141956 Ry :2S 001: 2S -59.469869315 Ry :2PP001: 2P* -51.171116011 Ry :2P 001: 2P -50.253774944 Ry :3S 001: 3S -6.129343361 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.178548539 0.000000000 0.000000000 741.178548539 :1S 002: 1S -860.276453861 Ry :2S 002: 2S -108.409495668 Ry :2PP002: 2P* -96.765990934 Ry :2P 002: 2P -94.078715673 Ry :3S 002: 3S -13.166620808 Ry :3PP002: 3P* -9.255610470 Ry :3P 002: 3P -8.886571377 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070988792 Ry :2S 003: 2S -25.192627608 Ry :2PP003: 2P* -19.947873023 Ry :2P 003: 2P -19.735302206 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909823 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520322 0.000000 14883.361653 14889.881974 :RTO002: 2 39.813520 0.000000 34991.543399 35031.356919 :RTO003: 3 46.725589 0.000000 5093.991497 5140.717086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803288 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687641 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776929 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803302 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687649 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000030 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000004 :DIS : CHARGE DISTANCE ( 0.0000030 for atom 2 spin 1) 0.0000025 :BIG check (qbig,qrms,qtot) 0.101D-05 0.190D-05 0.247D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.487954305983254E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19197 DISTAN 0.705D-05 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.138D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.402D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.400D+00 0.200D+00 0.216D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.019 RED 0.134 PRED 0.181 NEXT 0.463 :INFO : DMIXM and Projections 0.200D+00 0.463D+00 :DIRP : |BROYD|= 0.718D-05 |PRATT|= 0.333D-05 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.122D-04 |PRATT|= 0.651D-05 ANGLE= 22.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776940 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803300 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687643 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72537899 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.482 0.000 0.000 -225.482 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.482 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.481750259 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE994:994. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30398E+00 :EFG001: EFG = 0.81300 *10**21 V / m**2 V20 TOT/SRF= 0.70408 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40650 0.00000 0.00000 -0.40650 0.00000 0.00000 0.00000 -0.40650 0.00000 0.00000 -0.40650 0.00000 0.00000 0.00000 0.81300 0.00000 0.00000 0.81300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.94916 *10**21 V / m**2 V20 TOT/SRF= -1.68802 0.00570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97458 0.00000 0.00000 0.97458 0.00000 0.00000 0.00000 0.97458 0.00000 0.00000 0.97458 0.00000 0.00000 0.00000 -1.94916 0.00000 0.00000 -1.94916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36254E+00 :EFG003: EFG = -1.12344 *10**21 V / m**2 V20 TOT/SRF= -0.97293 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56172 0.00000 0.00000 0.56172 0.00000 0.00000 0.00000 0.56172 0.00000 0.00000 0.56172 0.00000 0.00000 0.00000 -1.12344 0.00000 0.00000 -1.12344 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.657988967 0.000000000 0.000000000 -966.657988967 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4202090E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4202090E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478732E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478732E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949219E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949219E-02 :DEN : DENSITY INTEGRAL = -6463.76490539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11834 -0.11834 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84064 -0.84064 :VZERO:v0,v0c,v0x -0.72004 -0.11834 -0.60170 v5,v5c,v5x -0.72004 -0.11834 -0.60170 :VZERY:v0,v0c,v0x -1.54046 -0.84064 -0.69982 v5,v5c,v5x -1.54046 -0.84064 -0.69982 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400679 -3.6400679 -3.6332898 -3.6332898 -3.6278644 :EIG00006: -3.6263736 -2.1735336 -2.1733833 -2.1729779 -2.1729779 :EIG00011: -2.1729095 -2.1729095 -2.1723678 -2.1723396 -2.1718528 :EIG00016: -2.1717912 -1.8278073 -0.6217857 -0.6100292 -0.6100292 :EIG00021: -0.4977785 -0.3871299 0.0138392 0.0576121 0.0908595 :EIG00026: 0.0908595 0.1033961 0.1875951 0.1875951 0.2279135 :EIG00031: 0.2507726 0.2597501 0.3046979 0.3358340 0.3358340 :EIG00036: 0.5063470 0.5571599 0.5571599 0.6214846 0.6780268 :EIG00041: 0.7196304 0.7768030 0.7860543 0.8964853 0.8964853 :EIG00046: 0.9782637 1.0165024 1.1124493 1.1124493 1.1410214 :EIG00051: 1.1766198 1.1766198 1.2379814 1.2586845 1.3678344 :EIG00056: 1.3678344 1.3715291 1.3807149 1.4343782 1.6627987 :EIG00061: 1.6969545 1.7314223 1.7445702 1.7445702 1.8019296 :EIG00066: 1.8019296 1.8131180 1.8489535 1.9446423 1.9446423 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981408 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2716 1.1734 1.2080 2.3959 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.810935 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769436 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5276 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5391 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.950110 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724082 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085050 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06050005 1 5 9.28269140 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29441085 0.02246496 0.00158760 0.00165959 0.01235564 0.02246496 1.21908162 0.00061076 0.00130452 0.00093135 0.00158760 0.00061076 1.19755309 -0.00156007 0.03203935 0.00165959 0.00130452 -0.00156007 1.18359951 0.03236435 0.01235564 0.00093135 0.03203935 0.03236435 1.16585498 :NCOR 6.06069364 2 5 9.28298513 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29448588 -0.02243949 0.00166089 -0.00157386 0.01235604 -0.02243949 1.21908553 -0.00131262 0.00061190 -0.00092588 0.00166089 -0.00131262 1.18285724 0.00154432 0.03239416 -0.00157386 0.00061190 0.00154432 1.19841520 -0.03205860 0.01235604 -0.00092588 0.03239416 -0.03205860 1.16584978 # Ratio to renormalize= 1.000000032828 rho-rho_expected=-0.000002199490 :SUM : SUM OF EIGENVALUES = -92.022821586 :XSUM : SUM OF EIGENVALUES = -92.027269001 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542727639 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981092013 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588904628 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862668321 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.356286388 # Tr(Sigma*G)/2= 69.8387216358 # Tr(Sigma*G)/2-Phidc= -70.5175647519 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3930551894 # Tr(log(-Gimp))= -26.9606038144 # Eimpurity= -94.2353274315 69.8387216358 :XEORB -4.73280267705 :EORB -10.3658917334 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536142076 Ry :2S 001: 2S -59.469869627 Ry :2PP001: 2P* -51.171116303 Ry :2P 001: 2P -50.253775237 Ry :3S 001: 3S -6.129343591 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.177391300 0.000000000 0.000000000 741.177391300 :1S 002: 1S -860.276453127 Ry :2S 002: 2S -108.409495037 Ry :2PP002: 2P* -96.765990276 Ry :2P 002: 2P -94.078715018 Ry :3S 002: 3S -13.166620691 Ry :3PP002: 3P* -9.255610357 Ry :3P 002: 3P -8.886571275 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070988594 Ry :2S 003: 2S -25.192627370 Ry :2PP003: 2P* -19.947872789 Ry :2P 003: 2P -19.735301971 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909823 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520606 0.000000 14883.361652 14889.882258 :RTO002: 2 39.812600 0.000000 34991.543385 35031.355984 :RTO003: 3 46.725429 0.000000 5093.991498 5140.716927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685789 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240821 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776940 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803300 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687643 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003827 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001246 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000210 :DIS : CHARGE DISTANCE ( 0.0003827 for atom 1 spin 1) 0.0002071 :BIG check (qbig,qrms,qtot) 0.128D-03 0.180D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.112062066508431E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19197 DISTAN 0.788D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.427D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72532545 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.481 0.000 0.000 -225.481 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.481 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.480597667 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE995:995. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30399E+00 :EFG001: EFG = 0.81107 *10**21 V / m**2 V20 TOT/SRF= 0.70241 -0.04368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40553 0.00000 0.00000 -0.40553 0.00000 0.00000 0.00000 -0.40553 0.00000 0.00000 -0.40553 0.00000 0.00000 0.00000 0.81107 0.00000 0.00000 0.81107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.94872 *10**21 V / m**2 V20 TOT/SRF= -1.68764 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.97436 0.00000 0.00000 0.97436 0.00000 0.00000 0.00000 0.97436 0.00000 0.00000 0.97436 0.00000 0.00000 0.00000 -1.94872 0.00000 0.00000 -1.94872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36254E+00 :EFG003: EFG = -1.12347 *10**21 V / m**2 V20 TOT/SRF= -0.97296 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56174 0.00000 0.00000 0.56174 0.00000 0.00000 0.00000 0.56174 0.00000 0.00000 0.56174 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.541420068 0.000000000 0.000000000 -966.541420068 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201975E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201975E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478812E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478812E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949200E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1949200E-02 :DEN : DENSITY INTEGRAL = -6463.76467523 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11835 -0.11835 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84064 -0.84064 :VZERO:v0,v0c,v0x -0.72004 -0.11835 -0.60170 v5,v5c,v5x -0.72004 -0.11835 -0.60170 :VZERY:v0,v0c,v0x -1.54046 -0.84064 -0.69982 v5,v5c,v5x -1.54046 -0.84064 -0.69982 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400697 -3.6400697 -3.6332916 -3.6332916 -3.6278580 :EIG00006: -3.6263672 -2.1735355 -2.1733852 -2.1729800 -2.1729800 :EIG00011: -2.1729116 -2.1729116 -2.1723697 -2.1723415 -2.1718549 :EIG00016: -2.1717933 -1.8278112 -0.6217890 -0.6100333 -0.6100333 :EIG00021: -0.4977771 -0.3871294 0.0138403 0.0576119 0.0908624 :EIG00026: 0.0908624 0.1033953 0.1875978 0.1875978 0.2279183 :EIG00031: 0.2507746 0.2597484 0.3046956 0.3358360 0.3358360 :EIG00036: 0.5063459 0.5571601 0.5571601 0.6214845 0.6780250 :EIG00041: 0.7196313 0.7768060 0.7860528 0.8964844 0.8964844 :EIG00046: 0.9782642 1.0164985 1.1124480 1.1124480 1.1410201 :EIG00051: 1.1766193 1.1766193 1.2379810 1.2586833 1.3678348 :EIG00056: 1.3678348 1.3715290 1.3807158 1.4343786 1.6628002 :EIG00061: 1.6969565 1.7314201 1.7445709 1.7445709 1.8019290 :EIG00066: 1.8019290 1.8131172 1.8489522 1.9446412 1.9446412 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981393 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2716 1.1734 1.2080 2.3959 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1102 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.813340 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769443 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5391 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.950185 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085097 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06049037 1 5 9.28267780 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29438902 0.02246568 0.00158801 0.00166044 0.01235586 0.02246568 1.21909755 0.00061077 0.00130445 0.00093133 0.00158801 0.00061077 1.19753967 -0.00156044 0.03203867 0.00166044 0.00130445 -0.00156044 1.18358734 0.03236370 0.01235586 0.00093133 0.03203867 0.03236370 1.16587680 :NCOR 6.06068399 2 5 9.28297158 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29446407 -0.02244021 0.00166174 -0.00157427 0.01235626 -0.02244021 1.21910146 -0.00131254 0.00061191 -0.00092585 0.00166174 -0.00131254 1.18284506 0.00154468 0.03239352 -0.00157427 0.00061191 0.00154468 1.19840180 -0.03205791 0.01235626 -0.00092585 0.03239352 -0.03205791 1.16587159 # Ratio to renormalize= 1.000000032814 rho-rho_expected=-0.000002198540 :SUM : SUM OF EIGENVALUES = -92.022840677 :XSUM : SUM OF EIGENVALUES = -92.027288022 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542759881 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981112532 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.588935371 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862694312 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.356286388 # Tr(Sigma*G)/2= 69.8387216358 # Tr(Sigma*G)/2-Phidc= -70.5175647519 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3930551894 # Tr(log(-Gimp))= -26.9606038144 # Eimpurity= -94.2353274315 69.8387216358 :XEORB -4.73280267705 :EORB -10.3658917334 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536146358 Ry :2S 001: 2S -59.469873310 Ry :2PP001: 2P* -51.171120138 Ry :2P 001: 2P -50.253779058 Ry :3S 001: 3S -6.129342898 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.112280753 0.000000000 0.000000000 741.112280753 :1S 002: 1S -860.276456117 Ry :2S 002: 2S -108.409497629 Ry :2PP002: 2P* -96.765992925 Ry :2P 002: 2P -94.078717660 Ry :3S 002: 3S -13.166622812 Ry :3PP002: 3P* -9.255612466 Ry :3P 002: 3P -8.886573372 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070992920 Ry :2S 003: 2S -25.192631577 Ry :2PP003: 2P* -19.947877010 Ry :2P 003: 2P -19.735306192 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909823 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520571 0.000000 14883.361740 14889.882311 :RTO002: 2 39.812616 0.000000 34991.543405 35031.356021 :RTO003: 3 46.725442 0.000000 5093.991499 5140.716942 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804915 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685860 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001166 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000184 :DIS : CHARGE DISTANCE ( 0.0003700 for atom 1 spin 1) 0.0001983 :BIG check (qbig,qrms,qtot) 0.123D-03 0.174D-03 0.198D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.892723401664795E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19196 DISTAN 0.760D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.413D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.433D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.259D-01 0.200D+00 0.231D+00 0.259D-01 :DIRM : MEMORY 1/8 RESCALE 4.326 RED 0.967 PRED 1.000 NEXT 0.432 :INFO : DMIXM and Projections 0.259D-01 0.432D+00 :DIRP : |BROYD|= 0.121D-02 |PRATT|= 0.499D-04 ANGLE= 0.0 DEGREES :DIRB : |BROYD|= 0.537D-02 |PRATT|= 0.222D-03 ANGLE= 0.0 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777361 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686513 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240968 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72531952 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.429 0.000 0.000 -225.429 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.429 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.429139315 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE996:996. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30411E+00 :EFG001: EFG = 0.76557 *10**21 V / m**2 V20 TOT/SRF= 0.66300 -0.04373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38279 0.00000 0.00000 -0.38279 0.00000 0.00000 0.00000 -0.38279 0.00000 0.00000 -0.38279 0.00000 0.00000 0.00000 0.76557 0.00000 0.00000 0.76557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93805 *10**21 V / m**2 V20 TOT/SRF= -1.67840 0.00578 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96903 0.00000 0.00000 0.96903 0.00000 0.00000 0.00000 0.96903 0.00000 0.00000 0.96903 0.00000 0.00000 0.00000 -1.93805 0.00000 0.00000 -1.93805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36246E+00 :EFG003: EFG = -1.12421 *10**21 V / m**2 V20 TOT/SRF= -0.97360 -0.03396 V22 TOT/SRF= 0.00000 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 -1.12421 0.00000 0.00000 -1.12421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 963.935636576 0.000000000 0.000000000 -963.935636576 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199196E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199196E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480778E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480778E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948745E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948745E-02 :DEN : DENSITY INTEGRAL = -6463.75876144 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11846 -0.11846 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72015 -0.11846 -0.60169 v5,v5c,v5x -0.72015 -0.11846 -0.60169 :VZERY:v0,v0c,v0x -1.54044 -0.84061 -0.69984 v5,v5c,v5x -1.54044 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.605 1 2 125 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 148 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401232 -3.6401232 -3.6333459 -3.6333459 -3.6277185 :EIG00006: -3.6262277 -2.1735788 -2.1734285 -2.1730279 -2.1730279 :EIG00011: -2.1729595 -2.1729595 -2.1724136 -2.1723854 -2.1719041 :EIG00016: -2.1718425 -1.8278983 -0.6218628 -0.6101232 -0.6101232 :EIG00021: -0.4977456 -0.3871205 0.0138634 0.0576007 0.0909228 :EIG00026: 0.0909228 0.1033655 0.1876527 0.1876527 0.2280229 :EIG00031: 0.2508172 0.2596976 0.3046312 0.3358781 0.3358781 :EIG00036: 0.5063195 0.5571625 0.5571625 0.6214820 0.6779855 :EIG00041: 0.7196474 0.7768713 0.7860180 0.8964624 0.8964624 :EIG00046: 0.9782774 1.0164103 1.1124161 1.1124161 1.1409895 :EIG00051: 1.1766064 1.1766064 1.2379700 1.2586572 1.3678410 :EIG00056: 1.3678410 1.3715254 1.3807366 1.4343860 1.6628354 :EIG00061: 1.6970012 1.7313714 1.7445866 1.7445866 1.8019161 :EIG00066: 1.8019161 1.8130989 1.8489230 1.9446145 1.9446145 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0487 0.0291 2.1339 4.3369 0.0000 1.2711 1.1739 1.2084 2.3953 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9560 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.870303 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769583 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4097 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5393 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.951625 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086142 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06032530 1 5 9.28245499 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29387884 0.02248290 0.00159813 0.00168240 0.01236020 0.02248290 1.21948231 0.00061103 0.00130274 0.00093072 0.00159813 0.00061103 1.19723993 -0.00156910 0.03202360 0.00168240 0.00130274 -0.00156910 1.18331703 0.03234693 0.01236020 0.00093072 0.03202360 0.03234693 1.16640718 :NCOR 6.06051974 2 5 9.28275000 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29395442 -0.02245737 0.00168360 -0.00158437 0.01236062 -0.02245737 1.21948623 -0.00131083 0.00061216 -0.00092523 0.00168360 -0.00131083 1.18257444 0.00155335 0.03237678 -0.00158437 0.00061216 0.00155335 1.19810268 -0.03204287 0.01236062 -0.00092523 0.03237678 -0.03204287 1.16640197 # Ratio to renormalize= 1.000000032802 rho-rho_expected=-0.000002197762 :SUM : SUM OF EIGENVALUES = -92.023558851 :XSUM : SUM OF EIGENVALUES = -92.028004645 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543741838 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981827689 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589918794 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863563253 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.356286388 # Tr(Sigma*G)/2= 69.8387216358 # Tr(Sigma*G)/2-Phidc= -70.5175647519 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3930551894 # Tr(log(-Gimp))= -26.9606038144 # Eimpurity= -94.2353274315 69.8387216358 :XEORB -4.73280267705 :EORB -10.3658917334 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536261947 Ry :2S 001: 2S -59.469975177 Ry :2PP001: 2P* -51.171225594 Ry :2P 001: 2P -50.253884164 Ry :3S 001: 3S -6.129338835 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.657046915 0.000000000 0.000000000 739.657046915 :1S 002: 1S -860.276524659 Ry :2S 002: 2S -108.409557067 Ry :2PP002: 2P* -96.766053640 Ry :2P 002: 2P -94.078778203 Ry :3S 002: 3S -13.166671999 Ry :3PP002: 3P* -9.255661374 Ry :3P 002: 3P -8.886622029 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071089229 Ry :2S 003: 2S -25.192725379 Ry :2PP003: 2P* -19.947971099 Ry :2P 003: 2P -19.735400263 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519786 0.000000 14883.363874 14889.883661 :RTO002: 2 39.812981 0.000000 34991.543858 35031.356839 :RTO003: 3 46.725727 0.000000 5093.991533 5140.717260 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7744167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802091 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687257 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241458 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777361 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686513 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240968 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000829 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000395 :DIS : CHARGE DISTANCE ( 0.0001619 for atom 1 spin 1) 0.0001058 :BIG check (qbig,qrms,qtot) 0.540D-04 0.823D-04 0.106D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.299582300193028E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19166 DISTAN 0.293D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.161D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.434D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.517D-01 0.200D+00 0.100D+00 0.517D-01 :DIRM : MEMORY 2/8 RESCALE 4.337 RED 0.391 PRED 0.432 NEXT 0.996 :INFO : DMIXM and Projections 0.517D-01 0.996D+00 :DIRP : |BROYD|= 0.543D-04 |PRATT|= 0.386D-04 ANGLE= 26.8 DEGREES :DIRB : |BROYD|= 0.252D-03 |PRATT|= 0.174D-03 ANGLE= 24.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777502 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804225 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686529 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72520559 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.279 0.000 0.000 -224.279 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.279 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.278589661 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE997:997. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30410E+00 :EFG001: EFG = 0.76617 *10**21 V / m**2 V20 TOT/SRF= 0.66352 -0.04374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38308 0.00000 0.00000 -0.38308 0.00000 0.00000 0.00000 -0.38308 0.00000 0.00000 -0.38308 0.00000 0.00000 0.00000 0.76617 0.00000 0.00000 0.76617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93757 *10**21 V / m**2 V20 TOT/SRF= -1.67798 0.00578 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96878 0.00000 0.00000 0.96878 0.00000 0.00000 0.00000 0.96878 0.00000 0.00000 0.96878 0.00000 0.00000 0.00000 -1.93757 0.00000 0.00000 -1.93757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36246E+00 :EFG003: EFG = -1.12430 *10**21 V / m**2 V20 TOT/SRF= -0.97367 -0.03396 V22 TOT/SRF= 0.00000 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 -1.12430 0.00000 0.00000 -1.12430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.209522789 0.000000000 0.000000000 -964.209522789 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199117E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199117E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480921E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480921E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948735E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948735E-02 :DEN : DENSITY INTEGRAL = -6463.75812644 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11845 -0.11845 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72014 -0.11845 -0.60170 v5,v5c,v5x -0.72014 -0.11845 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69984 v5,v5c,v5x -1.54044 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 137 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6529 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401411 -3.6401411 -3.6333638 -3.6333638 -3.6277361 :EIG00006: -3.6262454 -2.1735776 -2.1734273 -2.1730267 -2.1730267 :EIG00011: -2.1729583 -2.1729583 -2.1724124 -2.1723842 -2.1719028 :EIG00016: -2.1718412 -1.8278894 -0.6218552 -0.6101142 -0.6101142 :EIG00021: -0.4977500 -0.3871231 0.0138586 0.0575905 0.0909105 :EIG00026: 0.0909105 0.1033495 0.1876405 0.1876405 0.2280082 :EIG00031: 0.2508092 0.2596808 0.3046137 0.3358694 0.3358694 :EIG00036: 0.5063172 0.5571581 0.5571581 0.6214816 0.6779901 :EIG00041: 0.7196409 0.7768646 0.7860207 0.8964629 0.8964629 :EIG00046: 0.9782774 1.0164188 1.1124180 1.1124180 1.1409909 :EIG00051: 1.1766063 1.1766063 1.2379697 1.2586598 1.3678392 :EIG00056: 1.3678392 1.3715251 1.3807346 1.4343811 1.6628333 :EIG00061: 1.6969970 1.7313766 1.7445854 1.7445854 1.8019160 :EIG00066: 1.8019160 1.8131000 1.8489243 1.9446157 1.9446157 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41764 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2711 1.1740 1.2084 2.3954 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.870150 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769545 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.951066 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724136 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.086062 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06042005 1 5 9.28260129 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29389045 0.02248302 0.00159884 0.00168517 0.01235899 0.02248302 1.21949189 0.00061107 0.00130284 0.00093070 0.00159884 0.00061107 1.19726752 -0.00156908 0.03202564 0.00168517 0.00130284 -0.00156908 1.18334432 0.03234495 0.01235899 0.00093070 0.03202564 0.03234495 1.16642588 :NCOR 6.06061447 2 5 9.28289628 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29396602 -0.02245749 0.00168637 -0.00158508 0.01235941 -0.02245749 1.21949580 -0.00131093 0.00061220 -0.00092521 0.00168637 -0.00131093 1.18260175 0.00155332 0.03237481 -0.00158508 0.00061220 0.00155332 1.19813024 -0.03204491 0.01235941 -0.00092521 0.03237481 -0.03204491 1.16642066 # Ratio to renormalize= 1.000000032623 rho-rho_expected=-0.000002185773 :SUM : SUM OF EIGENVALUES = -92.023954652 :XSUM : SUM OF EIGENVALUES = -92.028400638 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544066451 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982170589 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590296501 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863939624 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.356286388 # Tr(Sigma*G)/2= 69.8387216358 # Tr(Sigma*G)/2-Phidc= -70.5175647519 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3930551894 # Tr(log(-Gimp))= -26.9606038144 # Eimpurity= -94.2353274315 69.8387216358 :XEORB -4.73280267705 :EORB -10.3658917334 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536280612 Ry :2S 001: 2S -59.469995228 Ry :2PP001: 2P* -51.171245505 Ry :2P 001: 2P -50.253904087 Ry :3S 001: 3S -6.129356998 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.810811503 0.000000000 0.000000000 739.810811503 :1S 002: 1S -860.276521078 Ry :2S 002: 2S -108.409553998 Ry :2PP002: 2P* -96.766050468 Ry :2P 002: 2P -94.078775045 Ry :3S 002: 3S -13.166670601 Ry :3PP002: 3P* -9.255660001 Ry :3P 002: 3P -8.886620692 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071078640 Ry :2S 003: 2S -25.192715335 Ry :2PP003: 2P* -19.947960993 Ry :2P 003: 2P -19.735390160 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914254 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519845 0.000000 14883.363917 14889.883762 :RTO002: 2 39.812973 0.000000 34991.543804 35031.356777 :RTO003: 3 46.725683 0.000000 5093.991526 5140.717209 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803153 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686872 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777502 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804225 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686529 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001647 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000580 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000304 :DIS : CHARGE DISTANCE ( 0.0001647 for atom 1 spin 1) 0.0000951 :BIG check (qbig,qrms,qtot) 0.549D-04 0.787D-04 0.951D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.188175898949215E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19166 DISTAN 0.252D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.145D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.436D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.578D-01 0.200D+00 0.102D+00 0.578D-01 :DIRM : MEMORY 3/8 RESCALE 4.364 RED 0.894 PRED 0.996 NEXT 0.982 :INFO : DMIXM and Projections 0.578D-01 0.982D+00 :DIRP : |BROYD|= 0.579D-04 |PRATT|= 0.374D-04 ANGLE= 5.1 DEGREES :DIRB : |BROYD|= 0.268D-03 |PRATT|= 0.174D-03 ANGLE= 4.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686553 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241020 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72524472 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.399 0.000 0.000 -224.399 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.399 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.398711286 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE998:998. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30409E+00 :EFG001: EFG = 0.76843 *10**21 V / m**2 V20 TOT/SRF= 0.66548 -0.04375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38422 0.00000 0.00000 -0.38422 0.00000 0.00000 0.00000 -0.38422 0.00000 0.00000 -0.38422 0.00000 0.00000 0.00000 0.76843 0.00000 0.00000 0.76843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93709 *10**21 V / m**2 V20 TOT/SRF= -1.67757 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96855 0.00000 0.00000 0.96855 0.00000 0.00000 0.00000 0.96855 0.00000 0.00000 0.96855 0.00000 0.00000 0.00000 -1.93709 0.00000 0.00000 -1.93709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36247E+00 :EFG003: EFG = -1.12440 *10**21 V / m**2 V20 TOT/SRF= -0.97376 -0.03395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56220 0.00000 0.00000 0.56220 0.00000 0.00000 0.00000 0.56220 0.00000 0.00000 0.56220 0.00000 0.00000 0.00000 -1.12440 0.00000 0.00000 -1.12440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.584706248 0.000000000 0.000000000 -964.584706248 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199075E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199075E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481096E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481096E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948729E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948729E-02 :DEN : DENSITY INTEGRAL = -6463.75801335 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11843 -0.11843 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72013 -0.11843 -0.60170 v5,v5c,v5x -0.72013 -0.11843 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69984 v5,v5c,v5x -1.54045 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 137 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 137 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401508 -3.6401508 -3.6333735 -3.6333735 -3.6277513 :EIG00006: -3.6262606 -2.1735763 -2.1734260 -2.1730253 -2.1730253 :EIG00011: -2.1729569 -2.1729569 -2.1724111 -2.1723829 -2.1719013 :EIG00016: -2.1718397 -1.8278781 -0.6218455 -0.6101026 -0.6101026 :EIG00021: -0.4977554 -0.3871263 0.0138545 0.0575836 0.0908999 :EIG00026: 0.0908999 0.1033392 0.1876300 0.1876300 0.2279954 :EIG00031: 0.2508033 0.2596715 0.3046041 0.3358614 0.3358614 :EIG00036: 0.5063165 0.5571549 0.5571549 0.6214810 0.6779957 :EIG00041: 0.7196354 0.7768573 0.7860246 0.8964642 0.8964642 :EIG00046: 0.9782773 1.0164297 1.1124209 1.1124209 1.1409932 :EIG00051: 1.1766066 1.1766066 1.2379702 1.2586632 1.3678377 :EIG00056: 1.3678377 1.3715253 1.3807315 1.4343767 1.6628300 :EIG00061: 1.6969920 1.7313833 1.7445838 1.7445838 1.8019163 :EIG00066: 1.8019163 1.8131017 1.8489265 1.9446175 1.9446175 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981293 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2711 1.1740 1.2084 2.3954 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.868329 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.950547 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085945 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06048248 1 5 9.28269682 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29391147 0.02248258 0.00159911 0.00168659 0.01235796 0.02248258 1.21948547 0.00061111 0.00130296 0.00093070 0.00159911 0.00061111 1.19729466 -0.00156866 0.03202765 0.00168659 0.00130296 -0.00156866 1.18337037 0.03234409 0.01235796 0.00093070 0.03202765 0.03234409 1.16642050 :NCOR 6.06067687 2 5 9.28299176 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29398702 -0.02245706 0.00168779 -0.00158536 0.01235838 -0.02245706 1.21948939 -0.00131105 0.00061225 -0.00092521 0.00168779 -0.00131105 1.18262784 0.00155291 0.03237394 -0.00158536 0.00061225 0.00155291 1.19815733 -0.03204692 0.01235838 -0.00092521 0.03237394 -0.03204692 1.16641529 # Ratio to renormalize= 1.000000032785 rho-rho_expected=-0.000002196626 :SUM : SUM OF EIGENVALUES = -92.024198526 :XSUM : SUM OF EIGENVALUES = -92.028644707 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544254589 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982383676 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590515619 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864165688 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.356286388 # Tr(Sigma*G)/2= 69.8387216358 # Tr(Sigma*G)/2-Phidc= -70.5175647519 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3930551894 # Tr(log(-Gimp))= -26.9606038144 # Eimpurity= -94.2353274315 69.8387216358 :XEORB -4.73280267705 :EORB -10.3658917334 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536282728 Ry :2S 001: 2S -59.470000625 Ry :2PP001: 2P* -51.171250398 Ry :2P 001: 2P -50.253909026 Ry :3S 001: 3S -6.129368361 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.022203837 0.000000000 0.000000000 740.022203837 :1S 002: 1S -860.276516513 Ry :2S 002: 2S -108.409550172 Ry :2PP002: 2P* -96.766046499 Ry :2P 002: 2P -94.078771095 Ry :3S 002: 3S -13.166668995 Ry :3PP002: 3P* -9.255658429 Ry :3P 002: 3P -8.886619168 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071064976 Ry :2S 003: 2S -25.192702398 Ry :2PP003: 2P* -19.947947974 Ry :2P 003: 2P -19.735377146 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519920 0.000000 14883.363792 14889.883712 :RTO002: 2 39.812988 0.000000 34991.543732 35031.356721 :RTO003: 3 46.725634 0.000000 5093.991517 5140.717151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803916 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686600 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241261 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686553 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241020 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000380 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000200 :DIS : CHARGE DISTANCE ( 0.0001872 for atom 1 spin 1) 0.0000941 :BIG check (qbig,qrms,qtot) 0.624D-04 0.857D-04 0.941D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.262079065447922E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19165 DISTAN 0.212D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.131D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.441D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.639D-01 0.200D+00 0.463D+00 0.639D-01 :DIRM : MEMORY 4/8 RESCALE 4.411 RED 0.906 PRED 0.982 NEXT 0.216 :INFO : DMIXM and Projections 0.639D-01 0.216D+00 :DIRP : |BROYD|= 0.454D-03 |PRATT|= 0.352D-04 ANGLE= 16.6 DEGREES :DIRB : |BROYD|= 0.211D-02 |PRATT|= 0.174D-03 ANGLE= 16.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777698 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686449 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241152 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72527285 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.563 0.000 0.000 -224.563 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.563 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.562502411 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE999:999. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.77911 *10**21 V / m**2 V20 TOT/SRF= 0.67473 -0.04376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38955 0.00000 0.00000 -0.38955 0.00000 0.00000 0.00000 -0.38955 0.00000 0.00000 -0.38955 0.00000 0.00000 0.00000 0.77911 0.00000 0.00000 0.77911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.93253 *10**21 V / m**2 V20 TOT/SRF= -1.67362 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96626 0.00000 0.00000 0.96626 0.00000 0.00000 0.00000 0.96626 0.00000 0.00000 0.96626 0.00000 0.00000 0.00000 -1.93253 0.00000 0.00000 -1.93253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12512 *10**21 V / m**2 V20 TOT/SRF= -0.97438 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56256 0.00000 0.00000 0.56256 0.00000 0.00000 0.00000 0.56256 0.00000 0.00000 0.56256 0.00000 0.00000 0.00000 -1.12512 0.00000 0.00000 -1.12512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.125604969 0.000000000 0.000000000 -966.125604969 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198483E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198483E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482549E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482549E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948614E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948614E-02 :DEN : DENSITY INTEGRAL = -6463.75980367 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60171 v5,v5c,v5x -0.72009 -0.11838 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401442 -3.6401442 -3.6333667 -3.6333667 -3.6277641 :EIG00006: -3.6262733 -2.1735798 -2.1734295 -2.1730285 -2.1730285 :EIG00011: -2.1729601 -2.1729601 -2.1724147 -2.1723865 -2.1719044 :EIG00016: -2.1718429 -1.8278378 -0.6218122 -0.6100614 -0.6100614 :EIG00021: -0.4977766 -0.3871402 0.0138492 0.0575776 0.0908828 :EIG00026: 0.0908828 0.1033316 0.1876138 0.1876138 0.2279825 :EIG00031: 0.2508038 0.2596753 0.3046064 0.3358447 0.3358447 :EIG00036: 0.5063190 0.5571514 0.5571514 0.6214775 0.6780148 :EIG00041: 0.7196252 0.7768405 0.7860391 0.8964702 0.8964702 :EIG00046: 0.9782783 1.0164679 1.1124313 1.1124313 1.1410011 :EIG00051: 1.1766083 1.1766083 1.2379745 1.2586763 1.3678347 :EIG00056: 1.3678347 1.3715290 1.3807175 1.4343641 1.6628171 :EIG00061: 1.6969775 1.7314083 1.7445782 1.7445782 1.8019179 :EIG00066: 1.8019179 1.8131074 1.8489342 1.9446232 1.9446232 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2711 1.1739 1.2084 2.3955 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.862311 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949137 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724102 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06047153 1 5 9.28267768 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29394568 0.02248090 0.00159938 0.00168761 0.01235618 0.02248090 1.21943721 0.00061132 0.00130315 0.00093070 0.00159938 0.00061132 1.19733293 -0.00156630 0.03203184 0.00168761 0.00130315 -0.00156630 1.18340537 0.03234476 0.01235618 0.00093070 0.03203184 0.03234476 1.16635035 :NCOR 6.06066584 2 5 9.28297251 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29402118 -0.02245538 0.00168882 -0.00158563 0.01235660 -0.02245538 1.21944112 -0.00131123 0.00061246 -0.00092521 0.00168882 -0.00131123 1.18266288 0.00155055 0.03237460 -0.00158563 0.00061246 0.00155055 1.19819553 -0.03205110 0.01235660 -0.00092521 0.03237460 -0.03205110 1.16634514 # Ratio to renormalize= 1.000000032786 rho-rho_expected=-0.000002196677 :SUM : SUM OF EIGENVALUES = -92.024265341 :XSUM : SUM OF EIGENVALUES = -92.028712032 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544268700 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982478421 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590502311 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864207848 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.356286388 # Tr(Sigma*G)/2= 69.8387216358 # Tr(Sigma*G)/2-Phidc= -70.5175647519 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3930551894 # Tr(log(-Gimp))= -26.9606038144 # Eimpurity= -94.2353274315 69.8387216358 :XEORB -4.73280267705 :EORB -10.3658917334 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536205121 Ry :2S 001: 2S -59.469945886 Ry :2PP001: 2P* -51.171192005 Ry :2P 001: 2P -50.253850968 Ry :3S 001: 3S -6.129365809 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.897398675 0.000000000 0.000000000 740.897398675 :1S 002: 1S -860.276506429 Ry :2S 002: 2S -108.409542444 Ry :2PP002: 2P* -96.766038232 Ry :2P 002: 2P -94.078762900 Ry :3S 002: 3S -13.166671493 Ry :3PP002: 3P* -9.255661072 Ry :3P 002: 3P -8.886622031 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071014212 Ry :2S 003: 2S -25.192654944 Ry :2PP003: 2P* -19.947900142 Ry :2P 003: 2P -19.735329338 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520147 0.000000 14883.362656 14889.882803 :RTO002: 2 39.813282 0.000000 34991.543418 35031.356700 :RTO003: 3 46.725486 0.000000 5093.991474 5140.716960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741615 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804235 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241021 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777698 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686449 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241152 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000183 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000163 :DIS : CHARGE DISTANCE ( 0.0000459 for atom 1 spin 1) 0.0000289 :BIG check (qbig,qrms,qtot) 0.153D-04 0.227D-04 0.289D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.056252997761739E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19158 DISTAN 0.641D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.256D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.427D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.128D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 5/8 RESCALE 4.268 RED 0.200 PRED 0.216 NEXT 0.910 :INFO : DMIXM and Projections 0.110D+00 0.910D+00 :DIRP : |BROYD|= 0.218D-04 |PRATT|= 0.177D-04 ANGLE= 29.4 DEGREES :DIRB : |BROYD|= 0.868D-04 |PRATT|= 0.598D-04 ANGLE= 37.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804142 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72528261 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.228 0.000 0.000 -225.228 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.228 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.228206294 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE001: 1. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.78027 *10**21 V / m**2 V20 TOT/SRF= 0.67573 -0.04375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39014 0.00000 0.00000 -0.39014 0.00000 0.00000 0.00000 -0.39014 0.00000 0.00000 -0.39014 0.00000 0.00000 0.00000 0.78027 0.00000 0.00000 0.78027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11531E+00 :EFG002: EFG = -1.93221 *10**21 V / m**2 V20 TOT/SRF= -1.67334 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96611 0.00000 0.00000 0.96611 0.00000 0.00000 0.00000 0.96611 0.00000 0.00000 0.96611 0.00000 0.00000 0.00000 -1.93221 0.00000 0.00000 -1.93221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12512 *10**21 V / m**2 V20 TOT/SRF= -0.97438 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56256 0.00000 0.00000 0.56256 0.00000 0.00000 0.00000 0.56256 0.00000 0.00000 0.56256 0.00000 0.00000 0.00000 -1.12512 0.00000 0.00000 -1.12512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.008114249 0.000000000 0.000000000 -966.008114249 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198463E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198463E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482618E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482618E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948601E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948601E-02 :DEN : DENSITY INTEGRAL = -6463.75997591 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60171 v5,v5c,v5x -0.72009 -0.11838 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 139 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401394 -3.6401394 -3.6333618 -3.6333618 -3.6277629 :EIG00006: -3.6262721 -2.1735782 -2.1734278 -2.1730269 -2.1730269 :EIG00011: -2.1729585 -2.1729585 -2.1724131 -2.1723849 -2.1719029 :EIG00016: -2.1718413 -1.8278419 -0.6218158 -0.6100655 -0.6100655 :EIG00021: -0.4977741 -0.3871385 0.0138505 0.0575815 0.0908855 :EIG00026: 0.0908855 0.1033368 0.1876165 0.1876165 0.2279844 :EIG00031: 0.2508044 0.2596807 0.3046117 0.3358471 0.3358471 :EIG00036: 0.5063201 0.5571523 0.5571523 0.6214779 0.6780126 :EIG00041: 0.7196276 0.7768421 0.7860376 0.8964701 0.8964701 :EIG00046: 0.9782776 1.0164641 1.1124305 1.1124305 1.1410008 :EIG00051: 1.1766086 1.1766086 1.2379749 1.2586751 1.3678351 :EIG00056: 1.3678351 1.3715290 1.3807185 1.4343660 1.6628176 :EIG00061: 1.6969791 1.7314057 1.7445784 1.7445784 1.8019181 :EIG00066: 1.8019181 1.8131069 1.8489336 1.9446230 1.9446230 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2711 1.1739 1.2084 2.3955 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.861276 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949318 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724105 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085524 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06045602 1 5 9.28265298 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29395249 0.02248063 0.00159890 0.00168624 0.01235652 0.02248063 1.21943047 0.00061129 0.00130316 0.00093074 0.00159890 0.00061129 1.19733335 -0.00156620 0.03203139 0.00168624 0.00130316 -0.00156620 1.18340491 0.03234578 0.01235652 0.00093074 0.03203139 0.03234578 1.16633481 :NCOR 6.06065033 2 5 9.28294779 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29402798 -0.02245511 0.00168745 -0.00158515 0.01235694 -0.02245511 1.21943438 -0.00131125 0.00061243 -0.00092525 0.00168745 -0.00131125 1.18266242 0.00155045 0.03237562 -0.00158515 0.00061243 0.00155045 1.19819594 -0.03205065 0.01235694 -0.00092525 0.03237562 -0.03205065 1.16632961 # Ratio to renormalize= 1.000000032785 rho-rho_expected=-0.000002196609 :SUM : SUM OF EIGENVALUES = -92.024146477 :XSUM : SUM OF EIGENVALUES = -92.028593114 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544164972 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982368093 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590389993 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864092201 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.356286388 # Tr(Sigma*G)/2= 69.8387216358 # Tr(Sigma*G)/2-Phidc= -70.5175647519 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3930551894 # Tr(log(-Gimp))= -26.9606038144 # Eimpurity= -94.2353274315 69.8387216358 :XEORB -4.73280267705 :EORB -10.3658917334 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536202971 Ry :2S 001: 2S -59.469943282 Ry :2PP001: 2P* -51.171189470 Ry :2P 001: 2P -50.253848427 Ry :3S 001: 3S -6.129362241 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.831439131 0.000000000 0.000000000 740.831439131 :1S 002: 1S -860.276505403 Ry :2S 002: 2S -108.409541261 Ry :2PP002: 2P* -96.766037085 Ry :2P 002: 2P -94.078761748 Ry :3S 002: 3S -13.166669857 Ry :3PP002: 3P* -9.255659441 Ry :3P 002: 3P -8.886620395 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071019816 Ry :2S 003: 2S -25.192660020 Ry :2PP003: 2P* -19.947905277 Ry :2P 003: 2P -19.735334469 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520128 0.000000 14883.362679 14889.882806 :RTO002: 2 39.813252 0.000000 34991.543429 35031.356681 :RTO003: 3 46.725504 0.000000 5093.991481 5140.716985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686662 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804142 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000580 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000117 :DIS : CHARGE DISTANCE ( 0.0000580 for atom 1 spin 1) 0.0000326 :BIG check (qbig,qrms,qtot) 0.193D-04 0.274D-04 0.326D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.250385015101328E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19158 DISTAN 0.500D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.241D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.424D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.118D+00 0.200D+00 0.640D+00 0.118D+00 :DIRM : MEMORY 6/8 RESCALE 4.240 RED 0.928 PRED 0.910 NEXT 0.156 :INFO : DMIXM and Projections 0.118D+00 0.156D+00 :DIRP : |BROYD|= 0.512D-04 |PRATT|= 0.147D-04 ANGLE= 10.2 DEGREES :DIRB : |BROYD|= 0.193D-03 |PRATT|= 0.598D-04 ANGLE= 18.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777579 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686535 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241108 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72527559 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.177 0.000 0.000 -225.177 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.177 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.176675118 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE002: 2. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.78314 *10**21 V / m**2 V20 TOT/SRF= 0.67822 -0.04374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39157 0.00000 0.00000 -0.39157 0.00000 0.00000 0.00000 -0.39157 0.00000 0.00000 -0.39157 0.00000 0.00000 0.00000 0.78314 0.00000 0.00000 0.78314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93158 *10**21 V / m**2 V20 TOT/SRF= -1.67280 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96579 0.00000 0.00000 0.96579 0.00000 0.00000 0.00000 0.96579 0.00000 0.00000 0.96579 0.00000 0.00000 0.00000 -1.93158 0.00000 0.00000 -1.93158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12509 *10**21 V / m**2 V20 TOT/SRF= -0.97435 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56254 0.00000 0.00000 0.56254 0.00000 0.00000 0.00000 0.56254 0.00000 0.00000 0.56254 0.00000 0.00000 0.00000 -1.12509 0.00000 0.00000 -1.12509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.700991989 0.000000000 0.000000000 -965.700991989 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198446E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198446E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482732E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482732E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948571E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948571E-02 :DEN : DENSITY INTEGRAL = -6463.75989372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72010 -0.11839 -0.60171 v5,v5c,v5x -0.72010 -0.11839 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401372 -3.6401372 -3.6333596 -3.6333596 -3.6277704 :EIG00006: -3.6262796 -2.1735721 -2.1734218 -2.1730211 -2.1730211 :EIG00011: -2.1729527 -2.1729527 -2.1724070 -2.1723788 -2.1718971 :EIG00016: -2.1718356 -1.8278518 -0.6218242 -0.6100754 -0.6100754 :EIG00021: -0.4977679 -0.3871337 0.0138515 0.0575865 0.0908868 :EIG00026: 0.0908868 0.1033427 0.1876179 0.1876179 0.2279812 :EIG00031: 0.2508007 0.2596855 0.3046160 0.3358500 0.3358500 :EIG00036: 0.5063219 0.5571526 0.5571526 0.6214791 0.6780077 :EIG00041: 0.7196311 0.7768438 0.7860337 0.8964697 0.8964697 :EIG00046: 0.9782754 1.0164554 1.1124285 1.1124285 1.1410003 :EIG00051: 1.1766090 1.1766090 1.2379755 1.2586718 1.3678353 :EIG00056: 1.3678353 1.3715283 1.3807216 1.4343694 1.6628189 :EIG00061: 1.6969819 1.7313993 1.7445787 1.7445787 1.8019188 :EIG00066: 1.8019188 1.8131059 1.8489323 1.9446229 1.9446229 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2712 1.1738 1.2084 2.3955 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.858441 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769513 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949634 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085602 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06047427 1 5 9.28267899 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29397955 0.02247997 0.00159787 0.00168381 0.01235689 0.02247997 1.21941940 0.00061121 0.00130325 0.00093083 0.00159787 0.00061121 1.19735008 -0.00156613 0.03203106 0.00168381 0.00130325 -0.00156613 1.18341909 0.03234748 0.01235689 0.00093083 0.03203106 0.03234748 1.16630614 :NCOR 6.06066852 2 5 9.28297372 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29405502 -0.02245446 0.00168503 -0.00158411 0.01235731 -0.02245446 1.21942332 -0.00131134 0.00061234 -0.00092535 0.00168503 -0.00131134 1.18267661 0.00155037 0.03237732 -0.00158411 0.00061234 0.00155037 1.19821264 -0.03205033 0.01235731 -0.00092535 0.03237732 -0.03205033 1.16630093 # Ratio to renormalize= 1.000000032793 rho-rho_expected=-0.000002197124 :SUM : SUM OF EIGENVALUES = -92.024048243 :XSUM : SUM OF EIGENVALUES = -92.028494801 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544068096 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982257741 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590305156 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863992242 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.356286388 # Tr(Sigma*G)/2= 69.8387216358 # Tr(Sigma*G)/2-Phidc= -70.5175647519 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3930551894 # Tr(log(-Gimp))= -26.9606038144 # Eimpurity= -94.2353274315 69.8387216358 :XEORB -4.73280267705 :EORB -10.3658917334 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536216346 Ry :2S 001: 2S -59.469953590 Ry :2PP001: 2P* -51.171200288 Ry :2P 001: 2P -50.253859198 Ry :3S 001: 3S -6.129363803 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.657684026 0.000000000 0.000000000 740.657684026 :1S 002: 1S -860.276501741 Ry :2S 002: 2S -108.409537143 Ry :2PP002: 2P* -96.766033086 Ry :2P 002: 2P -94.078757734 Ry :3S 002: 3S -13.166663878 Ry :3PP002: 3P* -9.255653473 Ry :3P 002: 3P -8.886614403 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071033901 Ry :2S 003: 2S -25.192672587 Ry :2PP003: 2P* -19.947918014 Ry :2P 003: 2P -19.735347196 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520092 0.000000 14883.362878 14889.882970 :RTO002: 2 39.813123 0.000000 34991.543475 35031.356598 :RTO003: 3 46.725543 0.000000 5093.991500 5140.717043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804125 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686559 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777579 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686535 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241108 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000084 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000007 :DIS : CHARGE DISTANCE ( 0.0000084 for atom 2 spin 1) 0.0000055 :BIG check (qbig,qrms,qtot) 0.279D-05 0.439D-05 0.553D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.620081168017149E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19160 DISTAN 0.106D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.286D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.401D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.237D+00 0.200D+00 0.109D+00 0.109D+00 :DIRM : MEMORY 7/8 RESCALE 4.014 RED 0.125 PRED 0.156 NEXT 0.920 :INFO : DMIXM and Projections 0.109D+00 0.920D+00 :DIRP : |BROYD|= 0.378D-05 |PRATT|= 0.271D-05 ANGLE= 7.5 DEGREES :DIRB : |BROYD|= 0.904D-05 |PRATT|= 0.685D-05 ANGLE= 18.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686539 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241107 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72528032 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.043 0.000 0.000 -225.043 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.043 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.043307963 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE003: 3. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.78318 *10**21 V / m**2 V20 TOT/SRF= 0.67826 -0.04374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39159 0.00000 0.00000 -0.39159 0.00000 0.00000 0.00000 -0.39159 0.00000 0.00000 -0.39159 0.00000 0.00000 0.00000 0.78318 0.00000 0.00000 0.78318 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93152 *10**21 V / m**2 V20 TOT/SRF= -1.67274 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96576 0.00000 0.00000 0.96576 0.00000 0.00000 0.00000 0.96576 0.00000 0.00000 0.96576 0.00000 0.00000 0.00000 -1.93152 0.00000 0.00000 -1.93152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36250E+00 :EFG003: EFG = -1.12508 *10**21 V / m**2 V20 TOT/SRF= -0.97435 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56254 0.00000 0.00000 0.56254 0.00000 0.00000 0.00000 0.56254 0.00000 0.00000 0.56254 0.00000 0.00000 0.00000 -1.12508 0.00000 0.00000 -1.12508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.697404714 0.000000000 0.000000000 -965.697404714 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198441E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198441E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482746E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482746E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948568E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948568E-02 :DEN : DENSITY INTEGRAL = -6463.75987563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72010 -0.11840 -0.60171 v5,v5c,v5x -0.72010 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401371 -3.6401371 -3.6333595 -3.6333595 -3.6277703 :EIG00006: -3.6262795 -2.1735722 -2.1734219 -2.1730212 -2.1730212 :EIG00011: -2.1729528 -2.1729528 -2.1724071 -2.1723789 -2.1718973 :EIG00016: -2.1718357 -1.8278520 -0.6218243 -0.6100756 -0.6100756 :EIG00021: -0.4977678 -0.3871336 0.0138515 0.0575866 0.0908869 :EIG00026: 0.0908869 0.1033428 0.1876180 0.1876180 0.2279813 :EIG00031: 0.2508007 0.2596856 0.3046161 0.3358501 0.3358501 :EIG00036: 0.5063220 0.5571527 0.5571527 0.6214791 0.6780077 :EIG00041: 0.7196312 0.7768439 0.7860337 0.8964697 0.8964697 :EIG00046: 0.9782754 1.0164553 1.1124285 1.1124285 1.1410003 :EIG00051: 1.1766090 1.1766090 1.2379755 1.2586717 1.3678353 :EIG00056: 1.3678353 1.3715283 1.3807217 1.4343695 1.6628189 :EIG00061: 1.6969819 1.7313992 1.7445787 1.7445787 1.8019188 :EIG00066: 1.8019188 1.8131059 1.8489322 1.9446229 1.9446229 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981597 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0493 0.0291 2.1339 4.3369 0.0000 1.2703 1.1740 1.2094 2.3956 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9565 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.917321 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769418 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5391 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.951711 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724099 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085760 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06077544 1 5 9.27679471 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29307213 0.02245821 0.00162957 0.00178630 0.01231385 0.02245821 1.22043679 0.00060204 0.00128732 0.00093028 0.00162957 0.00060204 1.19765372 -0.00152964 0.03229310 0.00178630 0.00128732 -0.00152964 1.18310492 0.03249957 0.01231385 0.00093028 0.03229310 0.03249957 1.16650788 :NCOR 6.06109097 2 5 9.27726511 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29318053 -0.02233425 0.00178604 -0.00161172 0.01231287 -0.02233425 1.22044012 -0.00131442 0.00061606 -0.00091917 0.00178604 -0.00131442 1.18278637 0.00150952 0.03253701 -0.00161172 0.00061606 0.00150952 1.19816908 -0.03232188 0.01231287 -0.00091917 0.03253701 -0.03232188 1.16651486 # Ratio to renormalize= 1.000000032878 rho-rho_expected=-0.000002202809 :SUM : SUM OF EIGENVALUES = -92.024239259 :XSUM : SUM OF EIGENVALUES = -92.028647868 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544810642 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982702152 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590756358 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863805412 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.350311215 # Tr(Sigma*G)/2= 69.8317708449 # Tr(Sigma*G)/2-Phidc= -70.5185403701 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3986372791 # Tr(log(-Gimp))= -26.9535214998 # Eimpurity= -94.2172068249 69.8317708449 :XEORB -4.73321295311 :EORB -10.3660351466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536216580 Ry :2S 001: 2S -59.469953591 Ry :2PP001: 2P* -51.171200317 Ry :2P 001: 2P -50.253859224 Ry :3S 001: 3S -6.129363713 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.655537987 0.000000000 0.000000000 740.655537987 :1S 002: 1S -860.276502476 Ry :2S 002: 2S -108.409537746 Ry :2PP002: 2P* -96.766033719 Ry :2P 002: 2P -94.078758363 Ry :3S 002: 3S -13.166663984 Ry :3PP002: 3P* -9.255653577 Ry :3P 002: 3P -8.886614498 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071034208 Ry :2S 003: 2S -25.192672857 Ry :2PP003: 2P* -19.947918288 Ry :2P 003: 2P -19.735347470 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519861 0.000000 14883.362881 14889.882742 :RTO002: 2 39.812525 0.000000 34991.543489 35031.356014 :RTO003: 3 46.725490 0.000000 5093.991501 5140.716990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7738213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806954 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685604 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240993 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686539 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241107 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000617 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0003659 for atom 1 spin 1) 0.0001724 :BIG check (qbig,qrms,qtot) 0.122D-03 0.166D-03 0.172D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.311875479177145E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19160 DISTAN 0.293D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.217D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777480 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804192 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686516 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241104 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72561488 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.042 0.000 0.000 -225.042 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.042 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.041866727 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE004: 4. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.78466 *10**21 V / m**2 V20 TOT/SRF= 0.67954 -0.04373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39233 0.00000 0.00000 -0.39233 0.00000 0.00000 0.00000 -0.39233 0.00000 0.00000 -0.39233 0.00000 0.00000 0.00000 0.78466 0.00000 0.00000 0.78466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93156 *10**21 V / m**2 V20 TOT/SRF= -1.67278 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96578 0.00000 0.00000 0.96578 0.00000 0.00000 0.00000 0.96578 0.00000 0.00000 0.96578 0.00000 0.00000 0.00000 -1.93156 0.00000 0.00000 -1.93156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12509 *10**21 V / m**2 V20 TOT/SRF= -0.97436 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56254 0.00000 0.00000 0.56254 0.00000 0.00000 0.00000 0.56254 0.00000 0.00000 0.56254 0.00000 0.00000 0.00000 -1.12509 0.00000 0.00000 -1.12509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.617924237 0.000000000 0.000000000 -965.617924237 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198521E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198521E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482756E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482756E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948567E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948567E-02 :DEN : DENSITY INTEGRAL = -6463.76041266 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72010 -0.11840 -0.60171 v5,v5c,v5x -0.72010 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401227 -3.6401227 -3.6333451 -3.6333451 -3.6277620 :EIG00006: -3.6262712 -2.1735736 -2.1734233 -2.1730226 -2.1730226 :EIG00011: -2.1729542 -2.1729542 -2.1724085 -2.1723803 -2.1718987 :EIG00016: -2.1718371 -1.8278551 -0.6218272 -0.6100788 -0.6100788 :EIG00021: -0.4977663 -0.3871329 0.0138543 0.0575945 0.0908935 :EIG00026: 0.0908935 0.1033552 0.1876247 0.1876247 0.2279889 :EIG00031: 0.2508051 0.2596995 0.3046305 0.3358548 0.3358548 :EIG00036: 0.5063240 0.5571550 0.5571550 0.6214791 0.6780055 :EIG00041: 0.7196353 0.7768467 0.7860327 0.8964700 0.8964700 :EIG00046: 0.9782749 1.0164522 1.1124280 1.1124280 1.1410000 :EIG00051: 1.1766093 1.1766093 1.2379762 1.2586708 1.3678363 :EIG00056: 1.3678363 1.3715287 1.3807219 1.4343723 1.6628190 :EIG00061: 1.6969837 1.7313972 1.7445789 1.7445789 1.8019192 :EIG00066: 1.8019192 1.8131054 1.8489318 1.9446225 1.9446225 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41760 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981525 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0492 0.0291 2.1339 4.3369 0.0000 1.2703 1.1740 1.2093 2.3956 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9565 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.915679 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5391 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.952034 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724104 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085783 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06070924 1 5 9.27669154 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29307777 0.02245763 0.00162876 0.00178364 0.01231461 0.02245763 1.22041881 0.00060201 0.00128730 0.00093032 0.00162876 0.00060201 1.19764325 -0.00152923 0.03229210 0.00178364 0.00128730 -0.00152923 1.18309357 0.03250163 0.01231461 0.00093032 0.03229210 0.03250163 1.16647583 :NCOR 6.06102475 2 5 9.27716193 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29318616 -0.02233367 0.00178338 -0.00161091 0.01231363 -0.02233367 1.22042215 -0.00131439 0.00061603 -0.00091921 0.00178338 -0.00131439 1.18277502 0.00150912 0.03253907 -0.00161091 0.00061603 0.00150912 1.19815861 -0.03232087 0.01231363 -0.00091921 0.03253907 -0.03232087 1.16648281 # Ratio to renormalize= 1.000000032727 rho-rho_expected=-0.000002192680 :SUM : SUM OF EIGENVALUES = -92.023975436 :XSUM : SUM OF EIGENVALUES = -92.028383951 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544593413 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982478280 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590499084 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863551795 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.350311215 # Tr(Sigma*G)/2= 69.8317708449 # Tr(Sigma*G)/2-Phidc= -70.5185403701 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3986372791 # Tr(log(-Gimp))= -26.9535214998 # Eimpurity= -94.2172068249 69.8317708449 :XEORB -4.73321295311 :EORB -10.3660351466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536199214 Ry :2S 001: 2S -59.469936569 Ry :2PP001: 2P* -51.171183184 Ry :2P 001: 2P -50.253842102 Ry :3S 001: 3S -6.129350963 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.611263078 0.000000000 0.000000000 740.611263078 :1S 002: 1S -860.276504541 Ry :2S 002: 2S -108.409539628 Ry :2PP002: 2P* -96.766035631 Ry :2P 002: 2P -94.078760271 Ry :3S 002: 3S -13.166665488 Ry :3PP002: 3P* -9.255655072 Ry :3P 002: 3P -8.886615984 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071037451 Ry :2S 003: 2S -25.192676063 Ry :2PP003: 2P* -19.947921499 Ry :2P 003: 2P -19.735350680 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519834 0.000000 14883.362786 14889.882620 :RTO002: 2 39.812559 0.000000 34991.543503 35031.356062 :RTO003: 3 46.725507 0.000000 5093.991501 5140.717008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739048 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806237 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685879 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241041 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777480 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804192 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686516 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241104 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000422 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000036 :DIS : CHARGE DISTANCE ( 0.0002616 for atom 1 spin 1) 0.0001222 :BIG check (qbig,qrms,qtot) 0.872D-04 0.118D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.770955820780602E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19160 DISTAN 0.274D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.191D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.497D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.284D-01 0.200D+00 0.129D+00 0.284D-01 :DIRM : MEMORY 1/8 RESCALE 4.971 RED 0.881 PRED 1.000 NEXT 0.772 :INFO : DMIXM and Projections 0.284D-01 0.772D+00 :DIRP : |BROYD|= 0.869D-04 |PRATT|= 0.227D-04 ANGLE= 0.6 DEGREES :DIRB : |BROYD|= 0.425D-03 |PRATT|= 0.112D-03 ANGLE= 0.9 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686450 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72558877 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.007 0.000 0.000 -225.007 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.007 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.006661159 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE005: 5. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.79073 *10**21 V / m**2 V20 TOT/SRF= 0.68479 -0.04370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39536 0.00000 0.00000 -0.39536 0.00000 0.00000 0.00000 -0.39536 0.00000 0.00000 -0.39536 0.00000 0.00000 0.00000 0.79073 0.00000 0.00000 0.79073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93179 *10**21 V / m**2 V20 TOT/SRF= -1.67298 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96590 0.00000 0.00000 0.96590 0.00000 0.00000 0.00000 0.96590 0.00000 0.00000 0.96590 0.00000 0.00000 0.00000 -1.93179 0.00000 0.00000 -1.93179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12511 *10**21 V / m**2 V20 TOT/SRF= -0.97437 -0.03393 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56256 0.00000 0.00000 0.56256 0.00000 0.00000 0.00000 0.56256 0.00000 0.00000 0.56256 0.00000 0.00000 0.00000 -1.12511 0.00000 0.00000 -1.12511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.373910105 0.000000000 0.000000000 -965.373910105 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198860E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198860E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482781E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482781E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948563E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948563E-02 :DEN : DENSITY INTEGRAL = -6463.76205015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72011 -0.11841 -0.60171 v5,v5c,v5x -0.72011 -0.11841 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 136 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400767 -3.6400767 -3.6332990 -3.6332990 -3.6277409 :EIG00006: -3.6262501 -2.1735780 -2.1734277 -2.1730266 -2.1730266 :EIG00011: -2.1729582 -2.1729582 -2.1724129 -2.1723847 -2.1719027 :EIG00016: -2.1718411 -1.8278645 -0.6218358 -0.6100884 -0.6100884 :EIG00021: -0.4977614 -0.3871306 0.0138624 0.0576201 0.0909131 :EIG00026: 0.0909131 0.1033956 0.1876446 0.1876446 0.2280094 :EIG00031: 0.2508168 0.2597444 0.3046771 0.3358686 0.3358686 :EIG00036: 0.5063306 0.5571614 0.5571614 0.6214791 0.6779985 :EIG00041: 0.7196484 0.7768543 0.7860293 0.8964717 0.8964717 :EIG00046: 0.9782726 1.0164428 1.1124266 1.1124266 1.1409990 :EIG00051: 1.1766105 1.1766105 1.2379784 1.2586676 1.3678393 :EIG00056: 1.3678393 1.3715298 1.3807224 1.4343810 1.6628185 :EIG00061: 1.6969891 1.7313908 1.7445792 1.7445792 1.8019207 :EIG00066: 1.8019207 1.8131036 1.8489307 1.9446217 1.9446217 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981308 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0490 0.0291 2.1339 4.3369 0.0000 1.2703 1.1739 1.2093 2.3955 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9562 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.908815 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769529 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.953050 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085850 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06050893 1 5 9.27637821 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29311113 0.02245540 0.00162585 0.00177441 0.01231694 0.02245540 1.22035259 0.00060188 0.00128748 0.00093041 0.00162585 0.00060188 1.19761985 -0.00152767 0.03228919 0.00177441 0.00128748 -0.00152767 1.18306648 0.03250853 0.01231694 0.00093041 0.03228919 0.03250853 1.16635888 :NCOR 6.06082439 2 5 9.27684852 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29321946 -0.02233146 0.00177417 -0.00160800 0.01231595 -0.02233146 1.22035593 -0.00131457 0.00061590 -0.00091931 0.00177417 -0.00131457 1.18274794 0.00150754 0.03254595 -0.00160800 0.00061590 0.00150754 1.19813520 -0.03231795 0.01231595 -0.00091931 0.03254595 -0.03231795 1.16636587 # Ratio to renormalize= 1.000000032891 rho-rho_expected=-0.000002203718 :SUM : SUM OF EIGENVALUES = -92.023165415 :XSUM : SUM OF EIGENVALUES = -92.027573634 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543925689 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981791291 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589708032 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862770391 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.350311215 # Tr(Sigma*G)/2= 69.8317708449 # Tr(Sigma*G)/2-Phidc= -70.5185403701 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3986372791 # Tr(log(-Gimp))= -26.9535214998 # Eimpurity= -94.2172068249 69.8317708449 :XEORB -4.73321295311 :EORB -10.3660351466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536147471 Ry :2S 001: 2S -59.469885406 Ry :2PP001: 2P* -51.171131749 Ry :2P 001: 2P -50.253790695 Ry :3S 001: 3S -6.129312111 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.474754581 0.000000000 0.000000000 740.474754581 :1S 002: 1S -860.276510540 Ry :2S 002: 2S -108.409545106 Ry :2PP002: 2P* -96.766041196 Ry :2P 002: 2P -94.078765824 Ry :3S 002: 3S -13.166669849 Ry :3PP002: 3P* -9.255659410 Ry :3P 002: 3P -8.886620297 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071047113 Ry :2S 003: 2S -25.192685651 Ry :2PP003: 2P* -19.947931094 Ry :2P 003: 2P -19.735360275 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519753 0.000000 14883.362512 14889.882265 :RTO002: 2 39.812660 0.000000 34991.543543 35031.356203 :RTO003: 3 46.725560 0.000000 5093.991502 5140.717062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804065 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686714 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686450 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000777 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000175 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0000777 for atom 1 spin 1) 0.0000392 :BIG check (qbig,qrms,qtot) 0.259D-04 0.357D-04 0.392D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.569295624214272E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19161 DISTAN 0.226D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.139D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.484D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.387D-01 0.200D+00 0.125D+00 0.387D-01 :DIRM : MEMORY 2/8 RESCALE 4.838 RED 0.733 PRED 0.772 NEXT 0.798 :INFO : DMIXM and Projections 0.387D-01 0.798D+00 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.249D-04 ANGLE= 3.2 DEGREES :DIRB : |BROYD|= 0.490D-03 |PRATT|= 0.112D-03 ANGLE= 5.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804400 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686475 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241109 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72551017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.899 0.000 0.000 -224.899 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.899 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.899155524 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE006: 6. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.79812 *10**21 V / m**2 V20 TOT/SRF= 0.69119 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39906 0.00000 0.00000 -0.39906 0.00000 0.00000 0.00000 -0.39906 0.00000 0.00000 -0.39906 0.00000 0.00000 0.00000 0.79812 0.00000 0.00000 0.79812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93226 *10**21 V / m**2 V20 TOT/SRF= -1.67339 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96613 0.00000 0.00000 0.96613 0.00000 0.00000 0.00000 0.96613 0.00000 0.00000 0.96613 0.00000 0.00000 0.00000 -1.93226 0.00000 0.00000 -1.93226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36248E+00 :EFG003: EFG = -1.12514 *10**21 V / m**2 V20 TOT/SRF= -0.97440 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56257 0.00000 0.00000 0.56257 0.00000 0.00000 0.00000 0.56257 0.00000 0.00000 0.56257 0.00000 0.00000 0.00000 -1.12514 0.00000 0.00000 -1.12514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.370487370 0.000000000 0.000000000 -965.370487370 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199335E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199335E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482745E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482745E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948571E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948571E-02 :DEN : DENSITY INTEGRAL = -6463.76204988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72011 -0.11841 -0.60171 v5,v5c,v5x -0.72011 -0.11841 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400667 -3.6400667 -3.6332890 -3.6332890 -3.6277611 :EIG00006: -3.6262703 -2.1735772 -2.1734269 -2.1730255 -2.1730255 :EIG00011: -2.1729571 -2.1729571 -2.1724121 -2.1723839 -2.1719014 :EIG00016: -2.1718399 -1.8278640 -0.6218356 -0.6100879 -0.6100879 :EIG00021: -0.4977606 -0.3871301 0.0138610 0.0576277 0.0909091 :EIG00026: 0.0909091 0.1034077 0.1876409 0.1876409 0.2279973 :EIG00031: 0.2508090 0.2597571 0.3046908 0.3358673 0.3358673 :EIG00036: 0.5063330 0.5571590 0.5571590 0.6214792 0.6779967 :EIG00041: 0.7196504 0.7768498 0.7860285 0.8964737 0.8964737 :EIG00046: 0.9782689 1.0164432 1.1124274 1.1124274 1.1410001 :EIG00051: 1.1766115 1.1766115 1.2379797 1.2586669 1.3678390 :EIG00056: 1.3678390 1.3715292 1.3807217 1.4343832 1.6628155 :EIG00061: 1.6969882 1.7313894 1.7445776 1.7445776 1.8019221 :EIG00066: 1.8019221 1.8131031 1.8489312 1.9446226 1.9446226 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981314 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0490 0.0291 2.1339 4.3369 0.0000 1.2704 1.1738 1.2092 2.3956 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9563 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.899947 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.953289 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724117 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085840 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06051677 1 5 9.27638463 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29318799 0.02245289 0.00162363 0.00176908 0.01231717 0.02245289 1.22029921 0.00060176 0.00128771 0.00093057 0.00162363 0.00060176 1.19766115 -0.00152614 0.03228995 0.00176908 0.00128771 -0.00152614 1.18310207 0.03251259 0.01231717 0.00093057 0.03228995 0.03251259 1.16626635 :NCOR 6.06083211 2 5 9.27685474 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29329623 -0.02232898 0.00176886 -0.00160578 0.01231618 -0.02232898 1.22030254 -0.00131480 0.00061578 -0.00091947 0.00176886 -0.00131480 1.18278356 0.00150601 0.03255000 -0.00160578 0.00061578 0.00150601 1.19817643 -0.03231871 0.01231618 -0.00091947 0.03255000 -0.03231871 1.16627335 # Ratio to renormalize= 1.000000032818 rho-rho_expected=-0.000002198789 :SUM : SUM OF EIGENVALUES = -92.023139282 :XSUM : SUM OF EIGENVALUES = -92.027547539 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543899952 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981770638 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589676853 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862732372 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.350311215 # Tr(Sigma*G)/2= 69.8317708449 # Tr(Sigma*G)/2-Phidc= -70.5185403701 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3986372791 # Tr(log(-Gimp))= -26.9535214998 # Eimpurity= -94.2172068249 69.8317708449 :XEORB -4.73321295311 :EORB -10.3660351466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536153298 Ry :2S 001: 2S -59.469888947 Ry :2PP001: 2P* -51.171135618 Ry :2P 001: 2P -50.253794534 Ry :3S 001: 3S -6.129312244 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.469956562 0.000000000 0.000000000 740.469956562 :1S 002: 1S -860.276509107 Ry :2S 002: 2S -108.409543865 Ry :2PP002: 2P* -96.766039928 Ry :2P 002: 2P -94.078764560 Ry :3S 002: 3S -13.166668769 Ry :3PP002: 3P* -9.255658335 Ry :3P 002: 3P -8.886619225 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071046024 Ry :2S 003: 2S -25.192684722 Ry :2PP003: 2P* -19.947930147 Ry :2P 003: 2P -19.735359329 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519753 0.000000 14883.362587 14889.882340 :RTO002: 2 39.812652 0.000000 34991.543536 35031.356188 :RTO003: 3 46.725552 0.000000 5093.991500 5140.717052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741509 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686698 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804400 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686475 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241109 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000032 :DIS : CHARGE DISTANCE ( 0.0000595 for atom 1 spin 1) 0.0000303 :BIG check (qbig,qrms,qtot) 0.198D-04 0.274D-04 0.303D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.490772115917791E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19163 DISTAN 0.172D-03 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.103D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.476D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.521D-01 0.200D+00 0.202D+00 0.521D-01 :DIRM : MEMORY 3/8 RESCALE 4.758 RED 0.743 PRED 0.798 NEXT 0.494 :INFO : DMIXM and Projections 0.521D-01 0.494D+00 :DIRP : |BROYD|= 0.249D-03 |PRATT|= 0.251D-04 ANGLE= 6.2 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.112D-03 ANGLE= 8.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777036 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686540 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72551517 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.901 0.000 0.000 -224.901 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.901 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.900530808 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE007: 7. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.81419 *10**21 V / m**2 V20 TOT/SRF= 0.70511 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40710 0.00000 0.00000 -0.40710 0.00000 0.00000 0.00000 -0.40710 0.00000 0.00000 -0.40710 0.00000 0.00000 0.00000 0.81419 0.00000 0.00000 0.81419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93342 *10**21 V / m**2 V20 TOT/SRF= -1.67439 0.00570 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96671 0.00000 0.00000 0.96671 0.00000 0.00000 0.00000 0.96671 0.00000 0.00000 0.96671 0.00000 0.00000 0.00000 -1.93342 0.00000 0.00000 -1.93342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12522 *10**21 V / m**2 V20 TOT/SRF= -0.97447 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56261 0.00000 0.00000 0.56261 0.00000 0.00000 0.00000 0.56261 0.00000 0.00000 0.56261 0.00000 0.00000 0.00000 -1.12522 0.00000 0.00000 -1.12522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.399828046 0.000000000 0.000000000 -965.399828046 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200455E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200455E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482638E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482638E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948590E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948590E-02 :DEN : DENSITY INTEGRAL = -6463.76194721 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11841 -0.11841 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72011 -0.11841 -0.60171 v5,v5c,v5x -0.72011 -0.11841 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84061 -0.69984 v5,v5c,v5x -1.54046 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 127 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 138 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 137 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400471 -3.6400471 -3.6332694 -3.6332694 -3.6278079 :EIG00006: -3.6263172 -2.1735752 -2.1734249 -2.1730225 -2.1730225 :EIG00011: -2.1729541 -2.1729541 -2.1724099 -2.1723817 -2.1718983 :EIG00016: -2.1718368 -1.8278620 -0.6218343 -0.6100858 -0.6100858 :EIG00021: -0.4977593 -0.3871292 0.0138571 0.0576431 0.0908987 :EIG00026: 0.0908987 0.1034322 0.1876311 0.1876311 0.2279687 :EIG00031: 0.2507907 0.2597826 0.3047185 0.3358634 0.3358634 :EIG00036: 0.5063381 0.5571532 0.5571532 0.6214793 0.6779933 :EIG00041: 0.7196539 0.7768391 0.7860269 0.8964781 0.8964781 :EIG00046: 0.9782609 1.0164449 1.1124295 1.1124295 1.1410025 :EIG00051: 1.1766136 1.1766136 1.2379822 1.2586653 1.3678383 :EIG00056: 1.3678383 1.3715277 1.3807202 1.4343874 1.6628086 :EIG00061: 1.6969855 1.7313870 1.7445740 1.7445740 1.8019251 :EIG00066: 1.8019251 1.8131021 1.8489324 1.9446250 1.9446250 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981342 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0490 0.0291 2.1339 4.3369 0.0000 1.2706 1.1736 1.2091 2.3957 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9563 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.880417 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.953762 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085809 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06054734 1 5 9.27641931 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29335904 0.02244735 0.00161883 0.00175773 0.01231749 0.02244735 1.22018274 0.00060150 0.00128826 0.00093090 0.00161883 0.00060150 1.19775555 -0.00152282 0.03229189 0.00175773 0.00128826 -0.00152282 1.18318392 0.03252122 0.01231749 0.00093090 0.03229189 0.03252122 1.16606609 :NCOR 6.06086239 2 5 9.27688899 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29346709 -0.02232350 0.00175756 -0.00160100 0.01231650 -0.02232350 1.22018607 -0.00131535 0.00061551 -0.00091981 0.00175756 -0.00131535 1.18286544 0.00150269 0.03255862 -0.00160100 0.00061551 0.00150269 1.19827069 -0.03232063 0.01231650 -0.00091981 0.03255862 -0.03232063 1.16607310 # Ratio to renormalize= 1.000000032641 rho-rho_expected=-0.000002186916 :SUM : SUM OF EIGENVALUES = -92.023132770 :XSUM : SUM OF EIGENVALUES = -92.027541140 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543884256 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981768724 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589656672 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862696894 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.350311215 # Tr(Sigma*G)/2= 69.8317708449 # Tr(Sigma*G)/2-Phidc= -70.5185403701 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3986372791 # Tr(log(-Gimp))= -26.9535214998 # Eimpurity= -94.2172068249 69.8317708449 :XEORB -4.73321295311 :EORB -10.3660351466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536169831 Ry :2S 001: 2S -59.469900123 Ry :2PP001: 2P* -51.171147569 Ry :2P 001: 2P -50.253806415 Ry :3S 001: 3S -6.129315013 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.479341830 0.000000000 0.000000000 740.479341830 :1S 002: 1S -860.276505503 Ry :2S 002: 2S -108.409540736 Ry :2PP002: 2P* -96.766036731 Ry :2P 002: 2P -94.078761372 Ry :3S 002: 3S -13.166666018 Ry :3PP002: 3P* -9.255655594 Ry :3P 002: 3P -8.886616494 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071042799 Ry :2S 003: 2S -25.192681815 Ry :2PP003: 2P* -19.947927203 Ry :2P 003: 2P -19.735356387 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519760 0.000000 14883.362772 14889.882532 :RTO002: 2 39.812627 0.000000 34991.543518 35031.356145 :RTO003: 3 46.725529 0.000000 5093.991496 5140.717025 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741189 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804402 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686603 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777036 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686540 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000051 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000028 :DIS : CHARGE DISTANCE ( 0.0000138 for atom 1 spin 1) 0.0000081 :BIG check (qbig,qrms,qtot) 0.462D-05 0.666D-05 0.813D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.239923315068421E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19168 DISTAN 0.804D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.478D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.471D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.104D+00 0.200D+00 0.112D+00 0.104D+00 :DIRM : MEMORY 4/8 RESCALE 4.709 RED 0.464 PRED 0.494 NEXT 0.894 :INFO : DMIXM and Projections 0.104D+00 0.894D+00 :DIRP : |BROYD|= 0.453D-04 |PRATT|= 0.232D-04 ANGLE= 8.3 DEGREES :DIRB : |BROYD|= 0.198D-03 |PRATT|= 0.104D-03 ANGLE= 9.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776998 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686552 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241133 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72553180 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.920 0.000 0.000 -224.920 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.920 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.920486216 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE008: 8. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30408E+00 :EFG001: EFG = 0.81307 *10**21 V / m**2 V20 TOT/SRF= 0.70414 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40654 0.00000 0.00000 -0.40654 0.00000 0.00000 0.00000 -0.40654 0.00000 0.00000 -0.40654 0.00000 0.00000 0.00000 0.81307 0.00000 0.00000 0.81307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93381 *10**21 V / m**2 V20 TOT/SRF= -1.67473 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96690 0.00000 0.00000 0.96690 0.00000 0.00000 0.00000 0.96690 0.00000 0.00000 0.96690 0.00000 0.00000 0.00000 -1.93381 0.00000 0.00000 -1.93381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12523 *10**21 V / m**2 V20 TOT/SRF= -0.97448 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56262 0.00000 0.00000 0.56262 0.00000 0.00000 0.00000 0.56262 0.00000 0.00000 0.56262 0.00000 0.00000 0.00000 -1.12523 0.00000 0.00000 -1.12523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.462762561 0.000000000 0.000000000 -965.462762561 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200659E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200659E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482556E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482556E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948597E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948597E-02 :DEN : DENSITY INTEGRAL = -6463.76193662 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60171 v5,v5c,v5x -0.72011 -0.11840 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84061 -0.69984 v5,v5c,v5x -1.54046 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 138 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400482 -3.6400482 -3.6332705 -3.6332705 -3.6278069 :EIG00006: -3.6263162 -2.1735750 -2.1734247 -2.1730224 -2.1730224 :EIG00011: -2.1729540 -2.1729540 -2.1724097 -2.1723815 -2.1718982 :EIG00016: -2.1718366 -1.8278612 -0.6218336 -0.6100850 -0.6100850 :EIG00021: -0.4977600 -0.3871296 0.0138568 0.0576416 0.0908985 :EIG00026: 0.0908985 0.1034307 0.1876309 0.1876309 0.2279691 :EIG00031: 0.2507913 0.2597808 0.3047172 0.3358630 0.3358630 :EIG00036: 0.5063379 0.5571536 0.5571536 0.6214791 0.6779942 :EIG00041: 0.7196529 0.7768389 0.7860274 0.8964779 0.8964779 :EIG00046: 0.9782615 1.0164458 1.1124297 1.1124297 1.1410026 :EIG00051: 1.1766135 1.1766135 1.2379818 1.2586656 1.3678383 :EIG00056: 1.3678383 1.3715279 1.3807202 1.4343871 1.6628083 :EIG00061: 1.6969843 1.7313878 1.7445739 1.7445739 1.8019249 :EIG00066: 1.8019249 1.8131024 1.8489327 1.9446252 1.9446252 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4707 6.0490 0.0291 2.1339 4.3369 0.0000 1.2706 1.1736 1.2091 2.3957 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9563 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.881069 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1029 1.5392 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.953740 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085799 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06054914 1 5 9.27642262 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29335419 0.02244748 0.00161908 0.00175834 0.01231739 0.02244748 1.22018542 0.00060151 0.00128825 0.00093088 0.00161908 0.00060151 1.19775253 -0.00152299 0.03229198 0.00175834 0.00128825 -0.00152299 1.18318159 0.03252071 0.01231739 0.00093088 0.03229198 0.03252071 1.16607542 :NCOR 6.06086420 2 5 9.27689231 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29346224 -0.02232363 0.00175816 -0.00160124 0.01231640 -0.02232363 1.22018874 -0.00131534 0.00061553 -0.00091979 0.00175816 -0.00131534 1.18286311 0.00150286 0.03255811 -0.00160124 0.00061553 0.00150286 1.19826767 -0.03232072 0.01231640 -0.00091979 0.03255811 -0.03232072 1.16608243 # Ratio to renormalize= 1.000000032847 rho-rho_expected=-0.000002200757 :SUM : SUM OF EIGENVALUES = -92.023142410 :XSUM : SUM OF EIGENVALUES = -92.027550790 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543889875 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981777218 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589663447 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.862706042 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.350311215 # Tr(Sigma*G)/2= 69.8317708449 # Tr(Sigma*G)/2-Phidc= -70.5185403701 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3986372791 # Tr(log(-Gimp))= -26.9535214998 # Eimpurity= -94.2172068249 69.8317708449 :XEORB -4.73321295311 :EORB -10.3660351466 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536170531 Ry :2S 001: 2S -59.469900365 Ry :2PP001: 2P* -51.171147864 Ry :2P 001: 2P -50.253806705 Ry :3S 001: 3S -6.129315323 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.512852922 0.000000000 0.000000000 740.512852922 :1S 002: 1S -860.276505508 Ry :2S 002: 2S -108.409540760 Ry :2PP002: 2P* -96.766036757 Ry :2P 002: 2P -94.078761397 Ry :3S 002: 3S -13.166665875 Ry :3PP002: 3P* -9.255655449 Ry :3P 002: 3P -8.886616345 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071042469 Ry :2S 003: 2S -25.192681325 Ry :2PP003: 2P* -19.947926731 Ry :2P 003: 2P -19.735355914 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.519769 0.000000 14883.362769 14889.882538 :RTO002: 2 39.812625 0.000000 34991.543522 35031.356147 :RTO003: 3 46.725529 0.000000 5093.991498 5140.717027 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741156 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804440 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686584 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241117 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776998 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686552 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241133 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000032 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000021 :DIS : CHARGE DISTANCE ( 0.0000113 for atom 1 spin 1) 0.0000062 :BIG check (qbig,qrms,qtot) 0.378D-05 0.531D-05 0.623D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.937381390999181E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19169 DISTAN 0.622D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.374D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.468D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.133D+00 0.200D+00 0.631D+00 0.133D+00 :DIRM : MEMORY 5/8 RESCALE 4.682 RED 0.782 PRED 0.894 NEXT 0.158 :INFO : DMIXM and Projections 0.133D+00 0.158D+00 :DIRP : |BROYD|= 0.155D-03 |PRATT|= 0.228D-04 ANGLE= 7.5 DEGREES :DIRB : |BROYD|= 0.688D-03 |PRATT|= 0.104D-03 ANGLE= 8.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686584 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241123 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72553295 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.950 0.000 0.000 -224.950 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.950 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.949909639 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE009: 9. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30407E+00 :EFG001: EFG = 0.80883 *10**21 V / m**2 V20 TOT/SRF= 0.70047 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40442 0.00000 0.00000 -0.40442 0.00000 0.00000 0.00000 -0.40442 0.00000 0.00000 -0.40442 0.00000 0.00000 0.00000 0.80883 0.00000 0.00000 0.80883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93515 *10**21 V / m**2 V20 TOT/SRF= -1.67589 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96757 0.00000 0.00000 0.96757 0.00000 0.00000 0.00000 0.96757 0.00000 0.00000 0.96757 0.00000 0.00000 0.00000 -1.93515 0.00000 0.00000 -1.93515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12527 *10**21 V / m**2 V20 TOT/SRF= -0.97451 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56263 0.00000 0.00000 0.56263 0.00000 0.00000 0.00000 0.56263 0.00000 0.00000 0.56263 0.00000 0.00000 0.00000 -1.12527 0.00000 0.00000 -1.12527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.600077503 0.000000000 0.000000000 -965.600077503 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201362E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201362E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482250E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482250E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948620E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948620E-02 :DEN : DENSITY INTEGRAL = -6463.76201354 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72011 -0.11840 -0.60170 v5,v5c,v5x -0.72011 -0.11840 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84062 -0.69984 v5,v5c,v5x -1.54045 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 125 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400491 -3.6400491 -3.6332714 -3.6332714 -3.6277993 :EIG00006: -3.6263085 -2.1735746 -2.1734243 -2.1730222 -2.1730222 :EIG00011: -2.1729538 -2.1729538 -2.1724094 -2.1723812 -2.1718981 :EIG00016: -2.1718365 -1.8278606 -0.6218327 -0.6100844 -0.6100844 :EIG00021: -0.4977615 -0.3871301 0.0138568 0.0576383 0.0909004 :EIG00026: 0.0909004 0.1034281 0.1876327 0.1876327 0.2279736 :EIG00031: 0.2507951 0.2597774 0.3047154 0.3358637 0.3358637 :EIG00036: 0.5063373 0.5571558 0.5571558 0.6214788 0.6779961 :EIG00041: 0.7196508 0.7768401 0.7860282 0.8964773 0.8964773 :EIG00046: 0.9782634 1.0164470 1.1124299 1.1124299 1.1410026 :EIG00051: 1.1766131 1.1766131 1.2379803 1.2586658 1.3678385 :EIG00056: 1.3678385 1.3715284 1.3807209 1.4343871 1.6628079 :EIG00061: 1.6969814 1.7313891 1.7445741 1.7445741 1.8019241 :EIG00066: 1.8019241 1.8131030 1.8489330 1.9446256 1.9446256 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41769 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0486 0.0291 2.1339 4.3369 0.0000 1.2716 1.1731 1.2087 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1102 5.9558 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.831278 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5278 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1275 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5394 0.1153 0.0526 0.1864 0.0089 0.2102 :VZZ002: EFG INSIDE SPHERE 2 = -1.952449 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724138 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8252 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085351 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06015838 1 5 9.27283144 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29444850 0.02244776 0.00163335 0.00178001 0.01231597 0.02244776 1.21979062 0.00061026 0.00129402 0.00093753 0.00163335 0.00061026 1.19770178 -0.00151027 0.03208155 0.00178001 0.00129402 -0.00151027 1.18268966 0.03240980 0.01231597 0.00093753 0.03208155 0.03240980 1.16552783 :NCOR 6.06040865 2 5 9.27321340 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29455268 -0.02236178 0.00177042 -0.00161693 0.01232029 -0.02236178 1.21979076 -0.00131997 0.00061720 -0.00092517 0.00177042 -0.00131997 1.18309831 0.00149579 0.03242914 -0.00161693 0.00061720 0.00149579 1.19742691 -0.03211551 0.01232029 -0.00092517 0.03242914 -0.03211551 1.16553998 # Ratio to renormalize= 1.000000032928 rho-rho_expected=-0.000002206168 :SUM : SUM OF EIGENVALUES = -92.022349302 :XSUM : SUM OF EIGENVALUES = -92.026786440 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542794789 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980251936 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589329294 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863060568 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.34757972 # Tr(Sigma*G)/2= 69.8269524126 # Tr(Sigma*G)/2-Phidc= -70.5206273071 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3939077746 # Tr(log(-Gimp))= -26.9820609309 # Eimpurity= -94.2118966576 69.8269524126 :XEORB -4.73286534091 :EORB -10.3663419207 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536169662 Ry :2S 001: 2S -59.469897948 Ry :2PP001: 2P* -51.171145629 Ry :2P 001: 2P -50.253804454 Ry :3S 001: 3S -6.129313129 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.583155075 0.000000000 0.000000000 740.583155075 :1S 002: 1S -860.276505872 Ry :2S 002: 2S -108.409541133 Ry :2PP002: 2P* -96.766037141 Ry :2P 002: 2P -94.078761780 Ry :3S 002: 3S -13.166665629 Ry :3PP002: 3P* -9.255655193 Ry :3P 002: 3P -8.886616076 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071043390 Ry :2S 003: 2S -25.192681718 Ry :2PP003: 2P* -19.947927183 Ry :2P 003: 2P -19.735356363 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520025 0.000000 14883.362757 14889.882782 :RTO002: 2 39.812945 0.000000 34991.543540 35031.356485 :RTO003: 3 46.725647 0.000000 5093.991504 5140.717151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7744632 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9800437 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688718 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241379 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686584 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241123 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003006 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001379 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000161 :DIS : CHARGE DISTANCE ( 0.0003006 for atom 1 spin 1) 0.0001786 :BIG check (qbig,qrms,qtot) 0.100D-03 0.148D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.946783472540221E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19171 DISTAN 0.372D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.221D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776936 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686637 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72508339 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.017 0.000 0.000 -225.017 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.017 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.016922428 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE010: 10. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30406E+00 :EFG001: EFG = 0.80751 *10**21 V / m**2 V20 TOT/SRF= 0.69932 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40375 0.00000 0.00000 -0.40375 0.00000 0.00000 0.00000 -0.40375 0.00000 0.00000 -0.40375 0.00000 0.00000 0.00000 0.80751 0.00000 0.00000 0.80751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93512 *10**21 V / m**2 V20 TOT/SRF= -1.67586 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96756 0.00000 0.00000 0.96756 0.00000 0.00000 0.00000 0.96756 0.00000 0.00000 0.96756 0.00000 0.00000 0.00000 -1.93512 0.00000 0.00000 -1.93512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36249E+00 :EFG003: EFG = -1.12525 *10**21 V / m**2 V20 TOT/SRF= -0.97450 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56263 0.00000 0.00000 0.56263 0.00000 0.00000 0.00000 0.56263 0.00000 0.00000 0.56263 0.00000 0.00000 0.00000 -1.12525 0.00000 0.00000 -1.12525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.713639830 0.000000000 0.000000000 -965.713639830 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201339E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201339E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482191E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4482191E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948628E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948628E-02 :DEN : DENSITY INTEGRAL = -6463.76152694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11840 -0.11840 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72010 -0.11840 -0.60170 v5,v5c,v5x -0.72010 -0.11840 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84062 -0.69984 v5,v5c,v5x -1.54045 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.677 E(TOP)= -3.604 1 2 126 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 170 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6400653 -3.6400653 -3.6332876 -3.6332876 -3.6278100 :EIG00006: -3.6263193 -2.1735716 -2.1734213 -2.1730193 -2.1730193 :EIG00011: -2.1729509 -2.1729509 -2.1724064 -2.1723782 -2.1718952 :EIG00016: -2.1718336 -1.8278556 -0.6218282 -0.6100793 -0.6100793 :EIG00021: -0.4977636 -0.3871308 0.0138534 0.0576291 0.0908919 :EIG00026: 0.0908919 0.1034137 0.1876242 0.1876242 0.2279639 :EIG00031: 0.2507898 0.2597616 0.3046993 0.3358578 0.3358578 :EIG00036: 0.5063355 0.5571534 0.5571534 0.6214789 0.6779994 :EIG00041: 0.7196457 0.7768361 0.7860300 0.8964772 0.8964772 :EIG00046: 0.9782640 1.0164519 1.1124310 1.1124310 1.1410035 :EIG00051: 1.1766129 1.1766129 1.2379797 1.2586675 1.3678372 :EIG00056: 1.3678372 1.3715281 1.3807204 1.4343838 1.6628074 :EIG00061: 1.6969785 1.7313923 1.7445737 1.7445737 1.8019239 :EIG00066: 1.8019239 1.8131040 1.8489339 1.9446264 1.9446264 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41768 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0486 0.0291 2.1339 4.3369 0.0000 1.2716 1.1731 1.2087 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5885 0.0927 -0.4312 0.0066 -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: 0.3244 0.0821 0.3983 0.1102 5.9559 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.832708 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769694 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1140 0.1030 1.5394 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.952042 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724132 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6161 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085308 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06023762 1 5 9.27295464 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29444592 0.02244829 0.00163424 0.00178300 0.01231502 0.02244829 1.21980783 0.00061029 0.00129405 0.00093750 0.00163424 0.00061029 1.19771699 -0.00151071 0.03208294 0.00178300 0.00129405 -0.00151071 1.18270564 0.03240748 0.01231502 0.00093750 0.03208294 0.03240748 1.16556124 :NCOR 6.06048788 2 5 9.27333659 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29455011 -0.02236231 0.00177341 -0.00161782 0.01231933 -0.02236231 1.21980797 -0.00131999 0.00061723 -0.00092514 0.00177341 -0.00131999 1.18311431 0.00149624 0.03242682 -0.00161782 0.00061723 0.00149624 1.19744210 -0.03211690 0.01231933 -0.00092514 0.03242682 -0.03211690 1.16557339 # Ratio to renormalize= 1.000000032871 rho-rho_expected=-0.000002202381 :SUM : SUM OF EIGENVALUES = -92.022628482 :XSUM : SUM OF EIGENVALUES = -92.027065752 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543015548 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980484602 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589596699 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863326000 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.34757972 # Tr(Sigma*G)/2= 69.8269524126 # Tr(Sigma*G)/2-Phidc= -70.5206273071 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3939077746 # Tr(log(-Gimp))= -26.9820609309 # Eimpurity= -94.2118966576 69.8269524126 :XEORB -4.73286534091 :EORB -10.3663419207 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536187737 Ry :2S 001: 2S -59.469915772 Ry :2PP001: 2P* -51.171163530 Ry :2P 001: 2P -50.253822348 Ry :3S 001: 3S -6.129327832 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.643104625 0.000000000 0.000000000 740.643104625 :1S 002: 1S -860.276501752 Ry :2S 002: 2S -108.409537421 Ry :2PP002: 2P* -96.766033367 Ry :2P 002: 2P -94.078758014 Ry :3S 002: 3S -13.166662550 Ry :3PP002: 3P* -9.255652129 Ry :3P 002: 3P -8.886613027 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071038085 Ry :2S 003: 2S -25.192676511 Ry :2PP003: 2P* -19.947921965 Ry :2P 003: 2P -19.735351145 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520069 0.000000 14883.362831 14889.882900 :RTO002: 2 39.812891 0.000000 34991.543515 35031.356406 :RTO003: 3 46.725622 0.000000 5093.991503 5140.717125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7743643 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801312 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688369 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776936 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686637 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001116 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000116 :DIS : CHARGE DISTANCE ( 0.0001929 for atom 1 spin 1) 0.0001241 :BIG check (qbig,qrms,qtot) 0.643D-04 0.997D-04 0.124D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.650325454880534E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19171 DISTAN 0.336D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.193D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.449D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.285D-01 0.200D+00 0.122D+00 0.285D-01 :DIRM : MEMORY 1/8 RESCALE 4.489 RED 0.877 PRED 1.000 NEXT 0.821 :INFO : DMIXM and Projections 0.285D-01 0.821D+00 :DIRP : |BROYD|= 0.818D-04 |PRATT|= 0.252D-04 ANGLE= 0.5 DEGREES :DIRB : |BROYD|= 0.370D-03 |PRATT|= 0.115D-03 ANGLE= 1.0 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686795 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241146 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72511528 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.071 0.000 0.000 -225.071 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.071 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.070535205 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE011: 11. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.80284 *10**21 V / m**2 V20 TOT/SRF= 0.69528 -0.04368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40142 0.00000 0.00000 -0.40142 0.00000 0.00000 0.00000 -0.40142 0.00000 0.00000 -0.40142 0.00000 0.00000 0.00000 0.80284 0.00000 0.00000 0.80284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93497 *10**21 V / m**2 V20 TOT/SRF= -1.67573 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96748 0.00000 0.00000 0.96748 0.00000 0.00000 0.00000 0.96748 0.00000 0.00000 0.96748 0.00000 0.00000 0.00000 -1.93497 0.00000 0.00000 -1.93497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12520 *10**21 V / m**2 V20 TOT/SRF= -0.97445 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56260 0.00000 0.00000 0.56260 0.00000 0.00000 0.00000 0.56260 0.00000 0.00000 0.56260 0.00000 0.00000 0.00000 -1.12520 0.00000 0.00000 -1.12520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.021616823 0.000000000 0.000000000 -966.021616823 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201250E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201250E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481994E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481994E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948652E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948652E-02 :DEN : DENSITY INTEGRAL = -6463.76039687 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60170 v5,v5c,v5x -0.72009 -0.11838 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1879 E(BOTTOM)= -2.249 E(TOP)= -2.127 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 169 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401087 -3.6401087 -3.6333311 -3.6333311 -3.6278344 :EIG00006: -3.6263437 -2.1735629 -2.1734126 -2.1730108 -2.1730108 :EIG00011: -2.1729424 -2.1729424 -2.1723977 -2.1723695 -2.1718867 :EIG00016: -2.1718251 -1.8278418 -0.6218157 -0.6100652 -0.6100652 :EIG00021: -0.4977694 -0.3871327 0.0138447 0.0576035 0.0908705 :EIG00026: 0.0908705 0.1033741 0.1876028 0.1876028 0.2279409 :EIG00031: 0.2507777 0.2597185 0.3046552 0.3358424 0.3358424 :EIG00036: 0.5063305 0.5571479 0.5571479 0.6214793 0.6780088 :EIG00041: 0.7196316 0.7768262 0.7860353 0.8964766 0.8964766 :EIG00046: 0.9782664 1.0164658 1.1124342 1.1124342 1.1410062 :EIG00051: 1.1766124 1.1766124 1.2379779 1.2586724 1.3678337 :EIG00056: 1.3678337 1.3715275 1.3807193 1.4343748 1.6628062 :EIG00061: 1.6969704 1.7314016 1.7445729 1.7445729 1.8019231 :EIG00066: 1.8019231 1.8131069 1.8489365 1.9446288 1.9446288 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2716 1.1732 1.2088 2.3953 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.837859 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.950939 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085184 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06044246 1 5 9.27327412 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29442650 0.02244999 0.00163697 0.00179179 0.01231246 0.02244999 1.21986043 0.00061044 0.00129394 0.00093742 0.00163697 0.00061044 1.19775027 -0.00151215 0.03208657 0.00179179 0.00129394 -0.00151215 1.18274180 0.03240091 0.01231246 0.00093742 0.03208657 0.03240091 1.16566346 :NCOR 6.06069275 2 5 9.27365611 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29453072 -0.02236401 0.00178219 -0.00162056 0.01231678 -0.02236401 1.21986058 -0.00131988 0.00061739 -0.00092506 0.00178219 -0.00131988 1.18315050 0.00149768 0.03242026 -0.00162056 0.00061739 0.00149768 1.19747536 -0.03212053 0.01231678 -0.00092506 0.03242026 -0.03212053 1.16567560 # Ratio to renormalize= 1.000000033085 rho-rho_expected=-0.000002216687 :SUM : SUM OF EIGENVALUES = -92.023327670 :XSUM : SUM OF EIGENVALUES = -92.027765287 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543560059 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981062481 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590262866 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863990561 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.34757972 # Tr(Sigma*G)/2= 69.8269524126 # Tr(Sigma*G)/2-Phidc= -70.5206273071 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3939077746 # Tr(log(-Gimp))= -26.9820609309 # Eimpurity= -94.2118966576 69.8269524126 :XEORB -4.73286534091 :EORB -10.3663419207 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536231362 Ry :2S 001: 2S -59.469959289 Ry :2PP001: 2P* -51.171207141 Ry :2P 001: 2P -50.253865948 Ry :3S 001: 3S -6.129365614 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.803216260 0.000000000 0.000000000 740.803216260 :1S 002: 1S -860.276489858 Ry :2S 002: 2S -108.409526714 Ry :2PP002: 2P* -96.766022482 Ry :2P 002: 2P -94.078747153 Ry :3S 002: 3S -13.166653567 Ry :3PP002: 3P* -9.255643188 Ry :3P 002: 3P -8.886604127 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071023331 Ry :2S 003: 2S -25.192662013 Ry :2PP003: 2P* -19.947907438 Ry :2P 003: 2P -19.735336620 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520197 0.000000 14883.362973 14889.883170 :RTO002: 2 39.812738 0.000000 34991.543446 35031.356184 :RTO003: 3 46.725556 0.000000 5093.991500 5140.717056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803598 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9804057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686795 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241146 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001552 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000426 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000005 :DIS : CHARGE DISTANCE ( 0.0001552 for atom 1 spin 1) 0.0000792 :BIG check (qbig,qrms,qtot) 0.517D-04 0.720D-04 0.792D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.017520256749556E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19173 DISTAN 0.245D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.152D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.453D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.365D-01 0.200D+00 0.134D+00 0.365D-01 :DIRM : MEMORY 2/8 RESCALE 4.531 RED 0.782 PRED 0.821 NEXT 0.748 :INFO : DMIXM and Projections 0.365D-01 0.748D+00 :DIRP : |BROYD|= 0.125D-03 |PRATT|= 0.238D-04 ANGLE= 0.5 DEGREES :DIRB : |BROYD|= 0.596D-03 |PRATT|= 0.115D-03 ANGLE= 1.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803958 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686924 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241147 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72519796 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.218 0.000 0.000 -225.218 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.218 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.218400563 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE012: 12. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.79518 *10**21 V / m**2 V20 TOT/SRF= 0.68865 -0.04372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39759 0.00000 0.00000 -0.39759 0.00000 0.00000 0.00000 -0.39759 0.00000 0.00000 -0.39759 0.00000 0.00000 0.00000 0.79518 0.00000 0.00000 0.79518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93449 *10**21 V / m**2 V20 TOT/SRF= -1.67532 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96725 0.00000 0.00000 0.96725 0.00000 0.00000 0.00000 0.96725 0.00000 0.00000 0.96725 0.00000 0.00000 0.00000 -1.93449 0.00000 0.00000 -1.93449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12509 *10**21 V / m**2 V20 TOT/SRF= -0.97435 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56254 0.00000 0.00000 0.56254 0.00000 0.00000 0.00000 0.56254 0.00000 0.00000 0.56254 0.00000 0.00000 0.00000 -1.12509 0.00000 0.00000 -1.12509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.097337871 0.000000000 0.000000000 -966.097337871 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201073E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4201073E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481712E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481712E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948679E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948679E-02 :DEN : DENSITY INTEGRAL = -6463.76113985 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72008 -0.11837 -0.60170 v5,v5c,v5x -0.72008 -0.11837 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 146 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401193 -3.6401193 -3.6333416 -3.6333416 -3.6278142 :EIG00006: -3.6263235 -2.1735563 -2.1734060 -2.1730047 -2.1730047 :EIG00011: -2.1729363 -2.1729363 -2.1723911 -2.1723630 -2.1718806 :EIG00016: -2.1718191 -1.8278354 -0.6218099 -0.6100586 -0.6100586 :EIG00021: -0.4977718 -0.3871324 0.0138455 0.0575927 0.0908721 :EIG00026: 0.0908721 0.1033582 0.1876046 0.1876046 0.2279517 :EIG00031: 0.2507869 0.2597033 0.3046400 0.3358415 0.3358415 :EIG00036: 0.5063297 0.5571526 0.5571526 0.6214798 0.6780152 :EIG00041: 0.7196270 0.7768284 0.7860395 0.8964755 0.8964755 :EIG00046: 0.9782714 1.0164725 1.1124360 1.1124360 1.1410076 :EIG00051: 1.1766123 1.1766123 1.2379771 1.2586763 1.3678332 :EIG00056: 1.3678332 1.3715290 1.3807192 1.4343717 1.6628076 :EIG00061: 1.6969671 1.7314078 1.7445741 1.7445741 1.8019224 :EIG00066: 1.8019224 1.8131094 1.8489381 1.9446299 1.9446299 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41765 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981281 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2715 1.1733 1.2088 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.846855 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769586 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.950471 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085111 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06044820 1 5 9.27328929 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29434775 0.02245250 0.00163964 0.00179832 0.01231171 0.02245250 1.21991046 0.00061062 0.00129374 0.00093725 0.00163964 0.00061062 1.19771407 -0.00151403 0.03208670 0.00179832 0.00129374 -0.00151403 1.18271170 0.03239594 0.01231171 0.00093725 0.03208670 0.03239594 1.16576422 :NCOR 6.06069862 2 5 9.27367148 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29445206 -0.02236651 0.00178870 -0.00162323 0.01231603 -0.02236651 1.21991061 -0.00131967 0.00061757 -0.00092488 0.00178870 -0.00131967 1.18312034 0.00149956 0.03241530 -0.00162323 0.00061757 0.00149956 1.19743926 -0.03212066 0.01231603 -0.00092488 0.03241530 -0.03212066 1.16577636 # Ratio to renormalize= 1.000000032778 rho-rho_expected=-0.000002196105 :SUM : SUM OF EIGENVALUES = -92.023205702 :XSUM : SUM OF EIGENVALUES = -92.027643428 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543412830 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980931353 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590124905 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863873200 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.34757972 # Tr(Sigma*G)/2= 69.8269524126 # Tr(Sigma*G)/2-Phidc= -70.5206273071 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3939077746 # Tr(log(-Gimp))= -26.9820609309 # Eimpurity= -94.2118966576 69.8269524126 :XEORB -4.73286534091 :EORB -10.3663419207 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536214018 Ry :2S 001: 2S -59.469945094 Ry :2PP001: 2P* -51.171192324 Ry :2P 001: 2P -50.253851190 Ry :3S 001: 3S -6.129365192 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.826677248 0.000000000 0.000000000 740.826677248 :1S 002: 1S -860.276482024 Ry :2S 002: 2S -108.409519691 Ry :2PP002: 2P* -96.766015355 Ry :2P 002: 2P -94.078740040 Ry :3S 002: 3S -13.166647046 Ry :3PP002: 3P* -9.255636689 Ry :3P 002: 3P -8.886597642 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071016938 Ry :2S 003: 2S -25.192655640 Ry :2PP003: 2P* -19.947901063 Ry :2P 003: 2P -19.735330245 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520274 0.000000 14883.362690 14889.882964 :RTO002: 2 39.812649 0.000000 34991.543417 35031.356066 :RTO003: 3 46.725546 0.000000 5093.991500 5140.717045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741043 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687287 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803958 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686924 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241147 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000986 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000254 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000015 :DIS : CHARGE DISTANCE ( 0.0000986 for atom 1 spin 1) 0.0000499 :BIG check (qbig,qrms,qtot) 0.329D-04 0.456D-04 0.499D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.556711520306855E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19174 DISTAN 0.176D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.106D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.454D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.519D-01 0.200D+00 0.220D+00 0.519D-01 :DIRM : MEMORY 3/8 RESCALE 4.538 RED 0.702 PRED 0.748 NEXT 0.454 :INFO : DMIXM and Projections 0.519D-01 0.454D+00 :DIRP : |BROYD|= 0.245D-03 |PRATT|= 0.244D-04 ANGLE= 7.7 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.115D-03 ANGLE= 6.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803793 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687158 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72520121 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.271 0.000 0.000 -225.271 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.271 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.270660623 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE013: 13. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30401E+00 :EFG001: EFG = 0.78094 *10**21 V / m**2 V20 TOT/SRF= 0.67631 -0.04379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39047 0.00000 0.00000 -0.39047 0.00000 0.00000 0.00000 -0.39047 0.00000 0.00000 -0.39047 0.00000 0.00000 0.00000 0.78094 0.00000 0.00000 0.78094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93345 *10**21 V / m**2 V20 TOT/SRF= -1.67441 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96672 0.00000 0.00000 0.96672 0.00000 0.00000 0.00000 0.96672 0.00000 0.00000 0.96672 0.00000 0.00000 0.00000 -1.93345 0.00000 0.00000 -1.93345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12485 *10**21 V / m**2 V20 TOT/SRF= -0.97415 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56243 0.00000 0.00000 0.56243 0.00000 0.00000 0.00000 0.56243 0.00000 0.00000 0.56243 0.00000 0.00000 0.00000 -1.12485 0.00000 0.00000 -1.12485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.127406020 0.000000000 0.000000000 -966.127406020 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200714E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200714E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481158E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481158E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948729E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948729E-02 :DEN : DENSITY INTEGRAL = -6463.76269564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72007 -0.11836 -0.60170 v5,v5c,v5x -0.72007 -0.11836 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69984 v5,v5c,v5x -1.54044 -0.84060 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 136 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401343 -3.6401343 -3.6333565 -3.6333565 -3.6277718 :EIG00006: -3.6262810 -2.1735445 -2.1733942 -2.1729937 -2.1729937 :EIG00011: -2.1729253 -2.1729253 -2.1723794 -2.1723512 -2.1718698 :EIG00016: -2.1718083 -1.8278259 -0.6218011 -0.6100488 -0.6100488 :EIG00021: -0.4977749 -0.3871310 0.0138485 0.0575755 0.0908784 :EIG00026: 0.0908784 0.1033330 0.1876112 0.1876112 0.2279760 :EIG00031: 0.2508062 0.2596794 0.3046162 0.3358422 0.3358422 :EIG00036: 0.5063288 0.5571624 0.5571624 0.6214808 0.6780257 :EIG00041: 0.7196205 0.7768343 0.7860466 0.8964734 0.8964734 :EIG00046: 0.9782807 1.0164825 1.1124388 1.1124388 1.1410098 :EIG00051: 1.1766123 1.1766123 1.2379757 1.2586829 1.3678325 :EIG00056: 1.3678325 1.3715320 1.3807196 1.4343671 1.6628108 :EIG00061: 1.6969623 1.7314179 1.7445768 1.7445768 1.8019211 :EIG00066: 1.8019211 1.8131137 1.8489407 1.9446316 1.9446316 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2714 1.1735 1.2089 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.863738 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949743 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084998 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06043322 1 5 9.27327802 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29419648 0.02245720 0.00164442 0.00180977 0.01231063 0.02245720 1.22000202 0.00061094 0.00129334 0.00093690 0.00164442 0.00061094 1.19763940 -0.00151752 0.03208639 0.00180977 0.00129334 -0.00151752 1.18264838 0.03238727 0.01231063 0.00093690 0.03208639 0.03238727 1.16594694 :NCOR 6.06068389 2 5 9.27366058 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29430096 -0.02237118 0.00180012 -0.00162801 0.01231497 -0.02237118 1.22000217 -0.00131927 0.00061788 -0.00092453 0.00180012 -0.00131927 1.18305689 0.00150305 0.03240665 -0.00162801 0.00061788 0.00150305 1.19736481 -0.03212035 0.01231497 -0.00092453 0.03240665 -0.03212035 1.16595907 # Ratio to renormalize= 1.000000032529 rho-rho_expected=-0.000002179475 :SUM : SUM OF EIGENVALUES = -92.022871449 :XSUM : SUM OF EIGENVALUES = -92.027309320 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543051296 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980594210 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589766405 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863553083 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.34757972 # Tr(Sigma*G)/2= 69.8269524126 # Tr(Sigma*G)/2-Phidc= -70.5206273071 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3939077746 # Tr(log(-Gimp))= -26.9820609309 # Eimpurity= -94.2118966576 69.8269524126 :XEORB -4.73286534091 :EORB -10.3663419207 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536176408 Ry :2S 001: 2S -59.469913087 Ry :2PP001: 2P* -51.171159179 Ry :2P 001: 2P -50.253818154 Ry :3S 001: 3S -6.129359507 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.805260434 0.000000000 0.000000000 740.805260434 :1S 002: 1S -860.276468608 Ry :2S 002: 2S -108.409507630 Ry :2PP002: 2P* -96.766003133 Ry :2P 002: 2P -94.078727839 Ry :3S 002: 3S -13.166635388 Ry :3PP002: 3P* -9.255625063 Ry :3P 002: 3P -8.886586032 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071007579 Ry :2S 003: 2S -25.192646263 Ry :2PP003: 2P* -19.947891688 Ry :2P 003: 2P -19.735320871 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909825 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520401 0.000000 14883.362148 14889.882549 :RTO002: 2 39.812485 0.000000 34991.543379 35031.355864 :RTO003: 3 46.725537 0.000000 5093.991500 5140.717037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741303 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803858 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687097 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241108 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803793 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687158 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000158 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000022 :DIS : CHARGE DISTANCE ( 0.0000430 for atom 1 spin 1) 0.0000239 :BIG check (qbig,qrms,qtot) 0.143D-04 0.205D-04 0.239D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.120166975990299E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19175 DISTAN 0.907D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.452D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.445D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.104D+00 0.200D+00 0.114D+00 0.104D+00 :DIRM : MEMORY 4/8 RESCALE 4.451 RED 0.429 PRED 0.454 NEXT 0.875 :INFO : DMIXM and Projections 0.104D+00 0.875D+00 :DIRP : |BROYD|= 0.471D-04 |PRATT|= 0.246D-04 ANGLE= 12.2 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.983D-04 ANGLE= 14.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7776966 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687161 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72519653 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.322 0.000 0.000 -225.322 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.322 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.322145586 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE014: 14. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.78166 *10**21 V / m**2 V20 TOT/SRF= 0.67694 -0.04378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39083 0.00000 0.00000 -0.39083 0.00000 0.00000 0.00000 -0.39083 0.00000 0.00000 -0.39083 0.00000 0.00000 0.00000 0.78166 0.00000 0.00000 0.78166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93303 *10**21 V / m**2 V20 TOT/SRF= -1.67405 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96651 0.00000 0.00000 0.96651 0.00000 0.00000 0.00000 0.96651 0.00000 0.00000 0.96651 0.00000 0.00000 0.00000 -1.93303 0.00000 0.00000 -1.93303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12477 *10**21 V / m**2 V20 TOT/SRF= -0.97408 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56239 0.00000 0.00000 0.56239 0.00000 0.00000 0.00000 0.56239 0.00000 0.00000 0.56239 0.00000 0.00000 0.00000 -1.12477 0.00000 0.00000 -1.12477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.876575604 0.000000000 0.000000000 -965.876575604 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200643E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200643E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481078E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481078E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948727E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948727E-02 :DEN : DENSITY INTEGRAL = -6463.76264449 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72007 -0.11837 -0.60170 v5,v5c,v5x -0.72007 -0.11837 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 163 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401311 -3.6401311 -3.6333534 -3.6333534 -3.6277703 :EIG00006: -3.6262795 -2.1735449 -2.1733945 -2.1729941 -2.1729941 :EIG00011: -2.1729257 -2.1729257 -2.1723798 -2.1723516 -2.1718702 :EIG00016: -2.1718086 -1.8278300 -0.6218046 -0.6100530 -0.6100530 :EIG00021: -0.4977722 -0.3871294 0.0138497 0.0575788 0.0908810 :EIG00026: 0.0908810 0.1033373 0.1876138 0.1876138 0.2279782 :EIG00031: 0.2508064 0.2596833 0.3046199 0.3358446 0.3358446 :EIG00036: 0.5063292 0.5571626 0.5571626 0.6214812 0.6780231 :EIG00041: 0.7196229 0.7768363 0.7860450 0.8964733 0.8964733 :EIG00046: 0.9782800 1.0164783 1.1124379 1.1124379 1.1410090 :EIG00051: 1.1766123 1.1766123 1.2379760 1.2586818 1.3678328 :EIG00056: 1.3678328 1.3715316 1.3807206 1.4343687 1.6628119 :EIG00061: 1.6969647 1.7314151 1.7445774 1.7445774 1.8019214 :EIG00066: 1.8019214 1.8131128 1.8489396 1.9446308 1.9446308 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981269 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2714 1.1735 1.2089 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.863278 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949929 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085047 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06042075 1 5 9.27325834 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29419824 0.02245711 0.00164404 0.00180868 0.01231098 0.02245711 1.21999993 0.00061091 0.00129333 0.00093693 0.00164404 0.00061091 1.19763855 -0.00151746 0.03208581 0.00180868 0.00129333 -0.00151746 1.18264675 0.03238809 0.01231098 0.00093693 0.03208581 0.03238809 1.16593728 :NCOR 6.06067141 2 5 9.27364089 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29430271 -0.02237109 0.00179902 -0.00162763 0.01231532 -0.02237109 1.22000008 -0.00131927 0.00061785 -0.00092456 0.00179902 -0.00131927 1.18305527 0.00150299 0.03240746 -0.00162763 0.00061785 0.00150299 1.19736395 -0.03211978 0.01231532 -0.00092456 0.03240746 -0.03211978 1.16594941 # Ratio to renormalize= 1.000000032776 rho-rho_expected=-0.000002196025 :SUM : SUM OF EIGENVALUES = -92.022811786 :XSUM : SUM OF EIGENVALUES = -92.027249582 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543007970 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980540889 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589716664 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863497494 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.34757972 # Tr(Sigma*G)/2= 69.8269524126 # Tr(Sigma*G)/2-Phidc= -70.5206273071 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3939077746 # Tr(log(-Gimp))= -26.9820609309 # Eimpurity= -94.2118966576 69.8269524126 :XEORB -4.73286534091 :EORB -10.3663419207 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536179032 Ry :2S 001: 2S -59.469914034 Ry :2PP001: 2P* -51.171160386 Ry :2P 001: 2P -50.253819337 Ry :3S 001: 3S -6.129357092 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.656567099 0.000000000 0.000000000 740.656567099 :1S 002: 1S -860.276470584 Ry :2S 002: 2S -108.409509314 Ry :2PP002: 2P* -96.766004880 Ry :2P 002: 2P -94.078729577 Ry :3S 002: 3S -13.166635890 Ry :3PP002: 3P* -9.255625545 Ry :3P 002: 3P -8.886586487 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071011854 Ry :2S 003: 2S -25.192650470 Ry :2PP003: 2P* -19.947895903 Ry :2P 003: 2P -19.735325085 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520372 0.000000 14883.362225 14889.882597 :RTO002: 2 39.812467 0.000000 34991.543416 35031.355884 :RTO003: 3 46.725550 0.000000 5093.991501 5140.717051 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803672 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687160 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7776966 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687161 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000083 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000002 :DIS : CHARGE DISTANCE ( 0.0000405 for atom 1 spin 1) 0.0000196 :BIG check (qbig,qrms,qtot) 0.135D-04 0.185D-04 0.196D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.078765437983072E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19175 DISTAN 0.644D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.361D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.444D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.131D+00 0.200D+00 0.288D+00 0.131D+00 :DIRM : MEMORY 5/8 RESCALE 4.442 RED 0.794 PRED 0.875 NEXT 0.347 :INFO : DMIXM and Projections 0.131D+00 0.347D+00 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.220D-04 ANGLE= 12.0 DEGREES :DIRB : |BROYD|= 0.592D-03 |PRATT|= 0.983D-04 ANGLE= 15.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.131 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687190 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241136 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72518999 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.220 0.000 0.000 -225.220 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.220 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.220008505 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE015: 15. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.78399 *10**21 V / m**2 V20 TOT/SRF= 0.67896 -0.04377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39200 0.00000 0.00000 -0.39200 0.00000 0.00000 0.00000 -0.39200 0.00000 0.00000 -0.39200 0.00000 0.00000 0.00000 0.78399 0.00000 0.00000 0.78399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93180 *10**21 V / m**2 V20 TOT/SRF= -1.67299 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96590 0.00000 0.00000 0.96590 0.00000 0.00000 0.00000 0.96590 0.00000 0.00000 0.96590 0.00000 0.00000 0.00000 -1.93180 0.00000 0.00000 -1.93180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12455 *10**21 V / m**2 V20 TOT/SRF= -0.97389 -0.03391 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.324602458 0.000000000 0.000000000 -965.324602458 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200433E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200433E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480846E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480846E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948728E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948728E-02 :DEN : DENSITY INTEGRAL = -6463.76207377 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72008 -0.11838 -0.60170 v5,v5c,v5x -0.72008 -0.11838 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 163 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401330 -3.6401330 -3.6333554 -3.6333554 -3.6277774 :EIG00006: -3.6262866 -2.1735453 -2.1733950 -2.1729946 -2.1729946 :EIG00011: -2.1729262 -2.1729262 -2.1723802 -2.1723520 -2.1718707 :EIG00016: -2.1718091 -1.8278360 -0.6218097 -0.6100593 -0.6100593 :EIG00021: -0.4977672 -0.3871262 0.0138500 0.0575818 0.0908807 :EIG00026: 0.0908807 0.1033400 0.1876134 0.1876134 0.2279751 :EIG00031: 0.2508020 0.2596842 0.3046199 0.3358461 0.3358461 :EIG00036: 0.5063287 0.5571606 0.5571606 0.6214820 0.6780187 :EIG00041: 0.7196256 0.7768377 0.7860421 0.8964731 0.8964731 :EIG00046: 0.9782783 1.0164717 1.1124364 1.1124364 1.1410076 :EIG00051: 1.1766123 1.1766123 1.2379766 1.2586801 1.3678324 :EIG00056: 1.3678324 1.3715305 1.3807221 1.4343707 1.6628138 :EIG00061: 1.6969688 1.7314102 1.7445781 1.7445781 1.8019219 :EIG00066: 1.8019219 1.8131109 1.8489376 1.9446294 1.9446294 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981282 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2714 1.1735 1.2089 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.861739 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769568 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.950136 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085137 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06044384 1 5 9.27329267 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421199 0.02245687 0.00164337 0.00180718 0.01231123 0.02245687 1.21999850 0.00061085 0.00129339 0.00093701 0.00164337 0.00061085 1.19765339 -0.00151727 0.03208546 0.00180718 0.00129339 -0.00151727 1.18265922 0.03238920 0.01231123 0.00093701 0.03208546 0.03238920 1.16592074 :NCOR 6.06069447 2 5 9.27367518 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29431644 -0.02237086 0.00179753 -0.00162695 0.01231557 -0.02237086 1.21999865 -0.00131933 0.00061779 -0.00092464 0.00179753 -0.00131933 1.18306776 0.00150280 0.03240858 -0.00162695 0.00061779 0.00150280 1.19737875 -0.03211943 0.01231557 -0.00092464 0.03240858 -0.03211943 1.16593287 # Ratio to renormalize= 1.000000032765 rho-rho_expected=-0.000002195251 :SUM : SUM OF EIGENVALUES = -92.022889668 :XSUM : SUM OF EIGENVALUES = -92.027327386 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543088027 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980604481 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589810932 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863574569 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.34757972 # Tr(Sigma*G)/2= 69.8269524126 # Tr(Sigma*G)/2-Phidc= -70.5206273071 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3939077746 # Tr(log(-Gimp))= -26.9820609309 # Eimpurity= -94.2118966576 69.8269524126 :XEORB -4.73286534091 :EORB -10.3663419207 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536199495 Ry :2S 001: 2S -59.469929615 Ry :2PP001: 2P* -51.171176748 Ry :2P 001: 2P -50.253835628 Ry :3S 001: 3S -6.129361369 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.323281012 0.000000000 0.000000000 740.323281012 :1S 002: 1S -860.276474445 Ry :2S 002: 2S -108.409512684 Ry :2PP002: 2P* -96.766008367 Ry :2P 002: 2P -94.078733049 Ry :3S 002: 3S -13.166636638 Ry :3PP002: 3P* -9.255626244 Ry :3P 002: 3P -8.886587125 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071017847 Ry :2S 003: 2S -25.192656480 Ry :2PP003: 2P* -19.947901911 Ry :2P 003: 2P -19.735331093 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520328 0.000000 14883.362484 14889.882812 :RTO002: 2 39.812409 0.000000 34991.543500 35031.355909 :RTO003: 3 46.725561 0.000000 5093.991501 5140.717062 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741354 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687101 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687190 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241136 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000363 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000017 :DIS : CHARGE DISTANCE ( 0.0000363 for atom 1 spin 1) 0.0000179 :BIG check (qbig,qrms,qtot) 0.121D-04 0.166D-04 0.179D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.597733216457235E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19176 DISTAN 0.228D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.141D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.447D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.262D+00 0.200D+00 0.269D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 4.468 RED 0.390 PRED 0.347 NEXT 0.372 :INFO : DMIXM and Projections 0.200D+00 0.372D+00 :DIRP : |BROYD|= 0.175D-04 |PRATT|= 0.120D-04 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.771D-04 |PRATT|= 0.586D-04 ANGLE= 33.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777114 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803695 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687176 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241145 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72519581 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.001 0.000 0.000 -225.001 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.001 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.001321446 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE016: 16. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.78489 *10**21 V / m**2 V20 TOT/SRF= 0.67974 -0.04377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39245 0.00000 0.00000 -0.39245 0.00000 0.00000 0.00000 -0.39245 0.00000 0.00000 -0.39245 0.00000 0.00000 0.00000 0.78489 0.00000 0.00000 0.78489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93171 *10**21 V / m**2 V20 TOT/SRF= -1.67291 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96586 0.00000 0.00000 0.96586 0.00000 0.00000 0.00000 0.96586 0.00000 0.00000 0.96586 0.00000 0.00000 0.00000 -1.93171 0.00000 0.00000 -1.93171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12455 *10**21 V / m**2 V20 TOT/SRF= -0.97389 -0.03391 V22 TOT/SRF= 0.00000 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 -1.12455 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.458779791 0.000000000 0.000000000 -965.458779791 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200424E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200424E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480879E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480879E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948733E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948733E-02 :DEN : DENSITY INTEGRAL = -6463.76210314 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72008 -0.11837 -0.60170 v5,v5c,v5x -0.72008 -0.11837 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 137 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 122 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401323 -3.6401323 -3.6333546 -3.6333546 -3.6277792 :EIG00006: -3.6262884 -2.1735468 -2.1733964 -2.1729960 -2.1729960 :EIG00011: -2.1729276 -2.1729276 -2.1723816 -2.1723535 -2.1718720 :EIG00016: -2.1718105 -1.8278327 -0.6218070 -0.6100559 -0.6100559 :EIG00021: -0.4977692 -0.3871278 0.0138493 0.0575813 0.0908791 :EIG00026: 0.0908791 0.1033397 0.1876119 0.1876119 0.2279736 :EIG00031: 0.2508017 0.2596847 0.3046206 0.3358445 0.3358445 :EIG00036: 0.5063287 0.5571600 0.5571600 0.6214816 0.6780203 :EIG00041: 0.7196247 0.7768361 0.7860433 0.8964737 0.8964737 :EIG00046: 0.9782783 1.0164749 1.1124372 1.1124372 1.1410081 :EIG00051: 1.1766124 1.1766124 1.2379768 1.2586811 1.3678323 :EIG00056: 1.3678323 1.3715307 1.3807208 1.4343697 1.6628128 :EIG00061: 1.6969675 1.7314122 1.7445776 1.7445776 1.8019220 :EIG00066: 1.8019220 1.8131113 1.8489383 1.9446298 1.9446298 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981284 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2714 1.1735 1.2089 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.860963 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769569 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.950053 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085103 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06044234 1 5 9.27329002 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421752 0.02245662 0.00164332 0.00180709 0.01231110 0.02245662 1.21999232 0.00061086 0.00129341 0.00093701 0.00164332 0.00061086 1.19765721 -0.00151702 0.03208582 0.00180709 0.00129341 -0.00151702 1.18266271 0.03238936 0.01231110 0.00093701 0.03208582 0.03238936 1.16591259 :NCOR 6.06069296 2 5 9.27367251 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29432196 -0.02237061 0.00179744 -0.00162691 0.01231544 -0.02237061 1.21999246 -0.00131935 0.00061780 -0.00092464 0.00179744 -0.00131935 1.18307125 0.00150254 0.03240874 -0.00162691 0.00061780 0.00150254 1.19738256 -0.03211978 0.01231544 -0.00092464 0.03240874 -0.03211978 1.16592472 # Ratio to renormalize= 1.000000032812 rho-rho_expected=-0.000002198385 :SUM : SUM OF EIGENVALUES = -92.022923172 :XSUM : SUM OF EIGENVALUES = -92.027360931 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543118095 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980641166 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589837859 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863605686 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.34757972 # Tr(Sigma*G)/2= 69.8269524126 # Tr(Sigma*G)/2-Phidc= -70.5206273071 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3939077746 # Tr(log(-Gimp))= -26.9820609309 # Eimpurity= -94.2118966576 69.8269524126 :XEORB -4.73286534091 :EORB -10.3663419207 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536196223 Ry :2S 001: 2S -59.469926839 Ry :2PP001: 2P* -51.171173869 Ry :2P 001: 2P -50.253832759 Ry :3S 001: 3S -6.129361281 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.399382426 0.000000000 0.000000000 740.399382426 :1S 002: 1S -860.276474855 Ry :2S 002: 2S -108.409513328 Ry :2PP002: 2P* -96.766008960 Ry :2P 002: 2P -94.078733648 Ry :3S 002: 3S -13.166638014 Ry :3PP002: 3P* -9.255627620 Ry :3P 002: 3P -8.886588512 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071014081 Ry :2S 003: 2S -25.192652851 Ry :2PP003: 2P* -19.947898267 Ry :2P 003: 2P -19.735327450 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520345 0.000000 14883.362426 14889.882770 :RTO002: 2 39.812447 0.000000 34991.543479 35031.355926 :RTO003: 3 46.725550 0.000000 5093.991499 5140.717049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803822 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687115 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777114 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803695 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687176 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241145 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000047 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000007 :DIS : CHARGE DISTANCE ( 0.0000215 for atom 1 spin 1) 0.0000106 :BIG check (qbig,qrms,qtot) 0.716D-05 0.984D-05 0.106D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.733606419222941E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19176 DISTAN 0.107D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.785D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.453D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.363D+00 0.200D+00 0.565D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.528 RED 0.551 PRED 0.372 NEXT 0.177 :INFO : DMIXM and Projections 0.200D+00 0.177D+00 :DIRP : |BROYD|= 0.909D-05 |PRATT|= 0.569D-05 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.369D-04 |PRATT|= 0.323D-04 ANGLE= 33.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687165 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241146 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72519651 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.059 0.000 0.000 -225.059 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.059 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.059397365 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE017: 17. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.78531 *10**21 V / m**2 V20 TOT/SRF= 0.68010 -0.04377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39265 0.00000 0.00000 -0.39265 0.00000 0.00000 0.00000 -0.39265 0.00000 0.00000 -0.39265 0.00000 0.00000 0.00000 0.78531 0.00000 0.00000 0.78531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93166 *10**21 V / m**2 V20 TOT/SRF= -1.67287 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96583 0.00000 0.00000 0.96583 0.00000 0.00000 0.00000 0.96583 0.00000 0.00000 0.96583 0.00000 0.00000 0.00000 -1.93166 0.00000 0.00000 -1.93166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12455 *10**21 V / m**2 V20 TOT/SRF= -0.97389 -0.03391 V22 TOT/SRF= 0.00000 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 -1.12455 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.515186606 0.000000000 0.000000000 -965.515186606 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200419E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200419E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480908E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480908E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948734E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948734E-02 :DEN : DENSITY INTEGRAL = -6463.76220486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72008 -0.11837 -0.60170 v5,v5c,v5x -0.72008 -0.11837 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 136 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401300 -3.6401300 -3.6333523 -3.6333523 -3.6277782 :EIG00006: -3.6262874 -2.1735474 -2.1733971 -2.1729966 -2.1729966 :EIG00011: -2.1729282 -2.1729282 -2.1723823 -2.1723541 -2.1718726 :EIG00016: -2.1718111 -1.8278320 -0.6218064 -0.6100552 -0.6100552 :EIG00021: -0.4977699 -0.3871283 0.0138495 0.0575821 0.0908795 :EIG00026: 0.0908795 0.1033412 0.1876124 0.1876124 0.2279744 :EIG00031: 0.2508024 0.2596867 0.3046227 0.3358447 0.3358447 :EIG00036: 0.5063289 0.5571602 0.5571602 0.6214815 0.6780206 :EIG00041: 0.7196249 0.7768360 0.7860436 0.8964738 0.8964738 :EIG00046: 0.9782783 1.0164756 1.1124374 1.1124374 1.1410082 :EIG00051: 1.1766124 1.1766124 1.2379770 1.2586812 1.3678324 :EIG00056: 1.3678324 1.3715309 1.3807204 1.4343696 1.6628125 :EIG00061: 1.6969673 1.7314126 1.7445774 1.7445774 1.8019220 :EIG00066: 1.8019220 1.8131114 1.8489385 1.9446299 1.9446299 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0489 0.0291 2.1339 4.3369 0.0000 1.2714 1.1735 1.2089 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.860628 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.950062 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085092 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06043156 1 5 9.27327325 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29421862 0.02245649 0.00164325 0.00180680 0.01231116 0.02245649 1.21998846 0.00061086 0.00129341 0.00093701 0.00164325 0.00061086 1.19765611 -0.00151689 0.03208579 0.00180680 0.00129341 -0.00151689 1.18266149 0.03238963 0.01231116 0.00093701 0.03208579 0.03238963 1.16590687 :NCOR 6.06068218 2 5 9.27365574 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29432306 -0.02237048 0.00179715 -0.00162683 0.01231550 -0.02237048 1.21998860 -0.00131935 0.00061781 -0.00092465 0.00179715 -0.00131935 1.18307004 0.00150242 0.03240900 -0.00162683 0.00061781 0.00150242 1.19738147 -0.03211976 0.01231550 -0.00092465 0.03240900 -0.03211976 1.16591900 # Ratio to renormalize= 1.000000032689 rho-rho_expected=-0.000002190170 :SUM : SUM OF EIGENVALUES = -92.022894608 :XSUM : SUM OF EIGENVALUES = -92.027332372 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543095153 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980619713 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589807811 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863578006 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.34757972 # Tr(Sigma*G)/2= 69.8269524126 # Tr(Sigma*G)/2-Phidc= -70.5206273071 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3939077746 # Tr(log(-Gimp))= -26.9820609309 # Eimpurity= -94.2118966576 69.8269524126 :XEORB -4.73286534091 :EORB -10.3663419207 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536192379 Ry :2S 001: 2S -59.469923252 Ry :2PP001: 2P* -51.171170225 Ry :2P 001: 2P -50.253829120 Ry :3S 001: 3S -6.129359317 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.432274448 0.000000000 0.000000000 740.432274448 :1S 002: 1S -860.276474817 Ry :2S 002: 2S -108.409513421 Ry :2PP002: 2P* -96.766009022 Ry :2P 002: 2P -94.078733714 Ry :3S 002: 3S -13.166638612 Ry :3PP002: 3P* -9.255628220 Ry :3P 002: 3P -8.886589120 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071013473 Ry :2S 003: 2S -25.192652212 Ry :2PP003: 2P* -19.947897632 Ry :2P 003: 2P -19.735326814 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520347 0.000000 14883.362389 14889.882736 :RTO002: 2 39.812467 0.000000 34991.543465 35031.355932 :RTO003: 3 46.725550 0.000000 5093.991499 5140.717049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741415 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803720 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687162 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687165 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241146 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000012 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000017 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000007 :DIS : CHARGE DISTANCE ( 0.0000017 for atom 2 spin 1) 0.0000013 :BIG check (qbig,qrms,qtot) 0.553D-06 0.939D-06 0.127D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.168223392474329E-015 5 :PLANE: INTERSTITIAL TOTAL 11.19176 DISTAN 0.404D-05 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.809D-05 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.411D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.400D+00 0.200D+00 0.223D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.105 RED 0.118 PRED 0.177 NEXT 0.448 :INFO : DMIXM and Projections 0.200D+00 0.448D+00 :DIRP : |BROYD|= 0.409D-05 |PRATT|= 0.195D-05 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.854D-05 |PRATT|= 0.382D-05 ANGLE= 16.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803712 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687164 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72519274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.083 0.000 0.000 -225.083 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.083 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.082912158 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE018: 18. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.78533 *10**21 V / m**2 V20 TOT/SRF= 0.68011 -0.04377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39266 0.00000 0.00000 -0.39266 0.00000 0.00000 0.00000 -0.39266 0.00000 0.00000 -0.39266 0.00000 0.00000 0.00000 0.78533 0.00000 0.00000 0.78533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93163 *10**21 V / m**2 V20 TOT/SRF= -1.67284 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96582 0.00000 0.00000 0.96582 0.00000 0.00000 0.00000 0.96582 0.00000 0.00000 0.96582 0.00000 0.00000 0.00000 -1.93163 0.00000 0.00000 -1.93163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12454 *10**21 V / m**2 V20 TOT/SRF= -0.97388 -0.03391 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.533860237 0.000000000 0.000000000 -965.533860237 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200416E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200416E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480927E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480927E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948734E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948734E-02 :DEN : DENSITY INTEGRAL = -6463.76221840 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72008 -0.11837 -0.60170 v5,v5c,v5x -0.72008 -0.11837 -0.60170 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 138 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 128 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401300 -3.6401300 -3.6333523 -3.6333523 -3.6277781 :EIG00006: -3.6262873 -2.1735471 -2.1733968 -2.1729963 -2.1729963 :EIG00011: -2.1729279 -2.1729279 -2.1723820 -2.1723538 -2.1718724 :EIG00016: -2.1718108 -1.8278323 -0.6218067 -0.6100555 -0.6100555 :EIG00021: -0.4977699 -0.3871283 0.0138496 0.0575822 0.0908796 :EIG00026: 0.0908796 0.1033413 0.1876124 0.1876124 0.2279745 :EIG00031: 0.2508025 0.2596867 0.3046228 0.3358447 0.3358447 :EIG00036: 0.5063289 0.5571603 0.5571603 0.6214815 0.6780206 :EIG00041: 0.7196250 0.7768361 0.7860436 0.8964738 0.8964738 :EIG00046: 0.9782783 1.0164754 1.1124373 1.1124373 1.1410082 :EIG00051: 1.1766124 1.1766124 1.2379769 1.2586811 1.3678324 :EIG00056: 1.3678324 1.3715309 1.3807204 1.4343696 1.6628126 :EIG00061: 1.6969673 1.7314125 1.7445774 1.7445774 1.8019220 :EIG00066: 1.8019220 1.8131114 1.8489385 1.9446300 1.9446300 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41771 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0483 0.0291 2.1340 4.3369 0.0000 1.2714 1.1727 1.2090 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9555 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.839656 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769784 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559910.0102 0.0092 0.5278 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5394 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949884 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724151 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1173 0.0728 0.1134 0.0565 0.1854 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084870 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.05980553 1 5 9.27147945 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29425806 0.02255697 0.00159930 0.00170289 0.01232978 0.02255697 1.22013675 0.00060737 0.00128678 0.00092942 0.00159930 0.00060737 1.19718575 -0.00157431 0.03178333 0.00170289 0.00128678 -0.00157431 1.18307409 0.03228574 0.01232978 0.00092942 0.03178333 0.03228574 1.16515088 :NCOR 6.06020047 2 5 9.27207886 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29440316 -0.02239381 0.00169229 -0.00157872 0.01233602 -0.02239381 1.22013688 -0.00131958 0.00062098 -0.00091533 0.00169229 -0.00131958 1.18259245 0.00155604 0.03231145 -0.00157872 0.00062098 0.00155604 1.19789583 -0.03181406 0.01233602 -0.00091533 0.03231145 -0.03181406 1.16517216 # Ratio to renormalize= 1.000000032650 rho-rho_expected=-0.000002187543 :SUM : SUM OF EIGENVALUES = -92.022010836 :XSUM : SUM OF EIGENVALUES = -92.026448357 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542233558 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979309771 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589372145 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863836885 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.346963879 # Tr(Sigma*G)/2= 69.8240876808 # Tr(Sigma*G)/2-Phidc= -70.5228761982 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3907914246 # Tr(log(-Gimp))= -27.0214369663 # Eimpurity= -94.2137700087 69.8240876808 :XEORB -4.73263629339 :EORB -10.3666725016 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536192632 Ry :2S 001: 2S -59.469923439 Ry :2PP001: 2P* -51.171170426 Ry :2P 001: 2P -50.253829320 Ry :3S 001: 3S -6.129359253 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.443761098 0.000000000 0.000000000 740.443761098 :1S 002: 1S -860.276474149 Ry :2S 002: 2S -108.409512827 Ry :2PP002: 2P* -96.766008411 Ry :2P 002: 2P -94.078733105 Ry :3S 002: 3S -13.166638328 Ry :3PP002: 3P* -9.255627938 Ry :3P 002: 3P -8.886588845 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071014015 Ry :2S 003: 2S -25.192652665 Ry :2PP003: 2P* -19.947898094 Ry :2P 003: 2P -19.735327277 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520601 0.000000 14883.362393 14889.882994 :RTO002: 2 39.813724 0.000000 34991.543456 35031.357180 :RTO003: 3 46.725711 0.000000 5093.991500 5140.717211 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7746223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9799031 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689264 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803712 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687164 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003899 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001361 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000202 :DIS : CHARGE DISTANCE ( 0.0003899 for atom 1 spin 1) 0.0002144 :BIG check (qbig,qrms,qtot) 0.130D-03 0.185D-03 0.214D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.573475875395941E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19176 DISTAN 0.362D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.188D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777224 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803595 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241153 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72464493 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.090 0.000 0.000 -225.090 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.090 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.090099139 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE019: 19. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30401E+00 :EFG001: EFG = 0.78479 *10**21 V / m**2 V20 TOT/SRF= 0.67965 -0.04378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39240 0.00000 0.00000 -0.39240 0.00000 0.00000 0.00000 -0.39240 0.00000 0.00000 -0.39240 0.00000 0.00000 0.00000 0.78479 0.00000 0.00000 0.78479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93163 *10**21 V / m**2 V20 TOT/SRF= -1.67284 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96581 0.00000 0.00000 0.96581 0.00000 0.00000 0.00000 0.96581 0.00000 0.00000 0.96581 0.00000 0.00000 0.00000 -1.93163 0.00000 0.00000 -1.93163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12453 *10**21 V / m**2 V20 TOT/SRF= -0.97387 -0.03391 V22 TOT/SRF= 0.00000 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 -1.12453 0.00000 0.00000 -1.12453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.687290812 0.000000000 0.000000000 -965.687290812 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200326E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200326E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480858E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480858E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948742E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948742E-02 :DEN : DENSITY INTEGRAL = -6463.76157258 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72007 -0.11837 -0.60170 v5,v5c,v5x -0.72007 -0.11837 -0.60170 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 135 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 130 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 137 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401482 -3.6401482 -3.6333705 -3.6333705 -3.6277940 :EIG00006: -3.6263032 -2.1735443 -2.1733939 -2.1729935 -2.1729935 :EIG00011: -2.1729251 -2.1729251 -2.1723791 -2.1723509 -2.1718696 :EIG00016: -2.1718080 -1.8278262 -0.6218013 -0.6100493 -0.6100493 :EIG00021: -0.4977726 -0.3871294 0.0138451 0.0575720 0.0908688 :EIG00026: 0.0908688 0.1033256 0.1876016 0.1876016 0.2279611 :EIG00031: 0.2507949 0.2596694 0.3046051 0.3358373 0.3358373 :EIG00036: 0.5063268 0.5571568 0.5571568 0.6214815 0.6780242 :EIG00041: 0.7196190 0.7768307 0.7860456 0.8964738 0.8964738 :EIG00046: 0.9782786 1.0164814 1.1124387 1.1124387 1.1410093 :EIG00051: 1.1766122 1.1766122 1.2379763 1.2586829 1.3678309 :EIG00056: 1.3678309 1.3715305 1.3807198 1.4343659 1.6628116 :EIG00061: 1.6969638 1.7314162 1.7445767 1.7445767 1.8019218 :EIG00066: 1.8019218 1.8131125 1.8489395 1.9446310 1.9446310 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41770 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980910 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0484 0.0291 2.1340 4.3369 0.0000 1.2715 1.1728 1.2091 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9556 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.840122 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769743 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5277 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5394 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.949448 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724143 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1854 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084819 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.05990154 1 5 9.27162789 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29426616 0.02255723 0.00160005 0.00170572 0.01232868 0.02255723 1.22014998 0.00060740 0.00128687 0.00092939 0.00160005 0.00060740 1.19720943 -0.00157461 0.03178511 0.00170572 0.00128687 -0.00157461 1.18309798 0.03228356 0.01232868 0.00092939 0.03178511 0.03228356 1.16517799 :NCOR 6.06029646 2 5 9.27222728 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29441125 -0.02239407 0.00169512 -0.00157947 0.01233492 -0.02239407 1.22015011 -0.00131966 0.00062101 -0.00091530 0.00169512 -0.00131966 1.18261632 0.00155634 0.03230928 -0.00157947 0.00062101 0.00155634 1.19791951 -0.03181585 0.01233492 -0.00091530 0.03230928 -0.03181585 1.16519927 # Ratio to renormalize= 1.000000032495 rho-rho_expected=-0.000002177156 :SUM : SUM OF EIGENVALUES = -92.022366400 :XSUM : SUM OF EIGENVALUES = -92.026804085 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542519129 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979610094 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589713120 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864174424 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.346963879 # Tr(Sigma*G)/2= 69.8240876808 # Tr(Sigma*G)/2-Phidc= -70.5228761982 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3907914246 # Tr(log(-Gimp))= -27.0214369663 # Eimpurity= -94.2137700087 69.8240876808 :XEORB -4.73263629339 :EORB -10.3666725016 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536214947 Ry :2S 001: 2S -59.469945466 Ry :2PP001: 2P* -51.171192551 Ry :2P 001: 2P -50.253851436 Ry :3S 001: 3S -6.129377140 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.527827157 0.000000000 0.000000000 740.527827157 :1S 002: 1S -860.276470128 Ry :2S 002: 2S -108.409509213 Ry :2PP002: 2P* -96.766004735 Ry :2P 002: 2P -94.078729438 Ry :3S 002: 3S -13.166635375 Ry :3PP002: 3P* -9.255625002 Ry :3P 002: 3P -8.886585924 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071007578 Ry :2S 003: 2S -25.192646328 Ry :2PP003: 2P* -19.947891746 Ry :2P 003: 2P -19.735320929 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520652 0.000000 14883.362490 14889.883142 :RTO002: 2 39.813672 0.000000 34991.543430 35031.357102 :RTO003: 3 46.725680 0.000000 5093.991499 5140.717179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7745011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9800087 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688854 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777224 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803595 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241153 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002546 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001060 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0002546 for atom 1 spin 1) 0.0001472 :BIG check (qbig,qrms,qtot) 0.849D-04 0.123D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.112537003721805E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19176 DISTAN 0.319D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.146D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.410D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.319D-01 0.200D+00 0.148D+00 0.319D-01 :DIRM : MEMORY 1/8 RESCALE 4.097 RED 0.783 PRED 1.000 NEXT 0.675 :INFO : DMIXM and Projections 0.319D-01 0.675D+00 :DIRP : |BROYD|= 0.641D-04 |PRATT|= 0.245D-04 ANGLE= 1.1 DEGREES :DIRB : |BROYD|= 0.250D-03 |PRATT|= 0.978D-04 ANGLE= 2.4 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777500 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687349 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72468388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.159 0.000 0.000 -225.159 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.159 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.159463655 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30400E+00 :EFG001: EFG = 0.78308 *10**21 V / m**2 V20 TOT/SRF= 0.67817 -0.04380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39154 0.00000 0.00000 -0.39154 0.00000 0.00000 0.00000 -0.39154 0.00000 0.00000 -0.39154 0.00000 0.00000 0.00000 0.78308 0.00000 0.00000 0.78308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93156 *10**21 V / m**2 V20 TOT/SRF= -1.67278 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96578 0.00000 0.00000 0.96578 0.00000 0.00000 0.00000 0.96578 0.00000 0.00000 0.96578 0.00000 0.00000 0.00000 -1.93156 0.00000 0.00000 -1.93156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36254E+00 :EFG003: EFG = -1.12450 *10**21 V / m**2 V20 TOT/SRF= -0.97385 -0.03390 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.073491957 0.000000000 0.000000000 -966.073491957 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200024E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4200024E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480647E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480647E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948765E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948765E-02 :DEN : DENSITY INTEGRAL = -6463.76019429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11835 -0.11835 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72005 -0.11835 -0.60171 v5,v5c,v5x -0.72005 -0.11835 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 137 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 147 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401906 -3.6401906 -3.6334130 -3.6334130 -3.6278291 :EIG00006: -3.6263384 -2.1735372 -2.1733869 -2.1729867 -2.1729867 :EIG00011: -2.1729183 -2.1729183 -2.1723721 -2.1723439 -2.1718628 :EIG00016: -2.1718012 -1.8278111 -0.6217878 -0.6100339 -0.6100339 :EIG00021: -0.4977793 -0.3871322 0.0138346 0.0575476 0.0908440 :EIG00026: 0.0908440 0.1032882 0.1875768 0.1875768 0.2279308 :EIG00031: 0.2507783 0.2596285 0.3045638 0.3358201 0.3358201 :EIG00036: 0.5063218 0.5571494 0.5571494 0.6214817 0.6780336 :EIG00041: 0.7196049 0.7768180 0.7860508 0.8964739 0.8964739 :EIG00046: 0.9782796 1.0164964 1.1124423 1.1124423 1.1410121 :EIG00051: 1.1766118 1.1766118 1.2379749 1.2586874 1.3678273 :EIG00056: 1.3678273 1.3715297 1.3807181 1.4343570 1.6628094 :EIG00061: 1.6969552 1.7314256 1.7445754 1.7445754 1.8019213 :EIG00066: 1.8019213 1.8131152 1.8489422 1.9446336 1.9446336 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41767 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981155 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0486 0.0291 2.1340 4.3369 0.0000 1.2715 1.1728 1.2091 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9559 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.841749 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.948414 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724124 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1854 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084688 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06012176 1 5 9.27196886 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29427988 0.02255797 0.00160197 0.00171271 0.01232607 0.02255797 1.22018265 0.00060750 0.00128705 0.00092931 0.00160197 0.00060750 1.19726134 -0.00157543 0.03178929 0.00171271 0.00128705 -0.00157543 1.18315087 0.03227820 0.01232607 0.00092931 0.03178929 0.03227820 1.16524701 :NCOR 6.06051664 2 5 9.27256819 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29442497 -0.02239481 0.00170211 -0.00158139 0.01233231 -0.02239481 1.22018278 -0.00131984 0.00062111 -0.00091522 0.00170211 -0.00131984 1.18266916 0.00155716 0.03230393 -0.00158139 0.00062111 0.00155716 1.19797145 -0.03182004 0.01233231 -0.00091522 0.03230393 -0.03182004 1.16526828 # Ratio to renormalize= 1.000000032677 rho-rho_expected=-0.000002189366 :SUM : SUM OF EIGENVALUES = -92.023170397 :XSUM : SUM OF EIGENVALUES = -92.027608461 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543159215 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980287432 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590480244 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864936778 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.346963879 # Tr(Sigma*G)/2= 69.8240876808 # Tr(Sigma*G)/2-Phidc= -70.5228761982 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3907914246 # Tr(log(-Gimp))= -27.0214369663 # Eimpurity= -94.2137700087 69.8240876808 :XEORB -4.73263629339 :EORB -10.3666725016 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536262761 Ry :2S 001: 2S -59.469993294 Ry :2PP001: 2P* -51.171240481 Ry :2P 001: 2P -50.253899354 Ry :3S 001: 3S -6.129417943 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.738974883 0.000000000 0.000000000 740.738974883 :1S 002: 1S -860.276460273 Ry :2S 002: 2S -108.409500370 Ry :2PP002: 2P* -96.765995740 Ry :2P 002: 2P -94.078720464 Ry :3S 002: 3S -13.166628083 Ry :3PP002: 3P* -9.255617749 Ry :3P 002: 3P -8.886578710 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070991597 Ry :2S 003: 2S -25.192630559 Ry :2PP003: 2P* -19.947875952 Ry :2P 003: 2P -19.735305137 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520782 0.000000 14883.362661 14889.883443 :RTO002: 2 39.813549 0.000000 34991.543368 35031.356917 :RTO003: 3 46.725607 0.000000 5093.991496 5140.717102 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802531 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687900 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241239 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777500 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687349 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000372 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DIS : CHARGE DISTANCE ( 0.0001340 for atom 1 spin 1) 0.0000692 :BIG check (qbig,qrms,qtot) 0.447D-04 0.622D-04 0.692D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.636431136055443E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.229D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.935D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.397D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.495D-01 0.200D+00 0.115D+00 0.495D-01 :DIRM : MEMORY 2/8 RESCALE 3.971 RED 0.645 PRED 0.675 NEXT 0.871 :INFO : DMIXM and Projections 0.495D-01 0.871D+00 :DIRP : |BROYD|= 0.631D-04 |PRATT|= 0.265D-04 ANGLE= 2.3 DEGREES :DIRB : |BROYD|= 0.238D-03 |PRATT|= 0.976D-04 ANGLE= 5.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777520 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803244 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687405 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241181 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72477372 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.335 0.000 0.000 -225.335 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.335 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.334517074 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30399E+00 :EFG001: EFG = 0.78111 *10**21 V / m**2 V20 TOT/SRF= 0.67646 -0.04382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39056 0.00000 0.00000 -0.39056 0.00000 0.00000 0.00000 -0.39056 0.00000 0.00000 -0.39056 0.00000 0.00000 0.00000 0.78111 0.00000 0.00000 0.78111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93135 *10**21 V / m**2 V20 TOT/SRF= -1.67260 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96568 0.00000 0.00000 0.96568 0.00000 0.00000 0.00000 0.96568 0.00000 0.00000 0.96568 0.00000 0.00000 0.00000 -1.93135 0.00000 0.00000 -1.93135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36254E+00 :EFG003: EFG = -1.12445 *10**21 V / m**2 V20 TOT/SRF= -0.97380 -0.03389 V22 TOT/SRF= 0.00000 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 -1.12445 0.00000 0.00000 -1.12445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.214433749 0.000000000 0.000000000 -966.214433749 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199616E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4199616E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480426E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480426E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948781E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948781E-02 :DEN : DENSITY INTEGRAL = -6463.76050222 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11834 -0.11834 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72005 -0.11834 -0.60171 v5,v5c,v5x -0.72005 -0.11834 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401951 -3.6401951 -3.6334175 -3.6334175 -3.6278260 :EIG00006: -3.6263352 -2.1735347 -2.1733844 -2.1729844 -2.1729844 :EIG00011: -2.1729160 -2.1729160 -2.1723695 -2.1723414 -2.1718606 :EIG00016: -2.1717990 -1.8278057 -0.6217829 -0.6100283 -0.6100283 :EIG00021: -0.4977819 -0.3871331 0.0138334 0.0575423 0.0908422 :EIG00026: 0.0908422 0.1032811 0.1875751 0.1875751 0.2279313 :EIG00031: 0.2507802 0.2596219 0.3045578 0.3358179 0.3358179 :EIG00036: 0.5063215 0.5571508 0.5571508 0.6214819 0.6780378 :EIG00041: 0.7196021 0.7768168 0.7860535 0.8964739 0.8964739 :EIG00046: 0.9782815 1.0165020 1.1124439 1.1124439 1.1410131 :EIG00051: 1.1766119 1.1766119 1.2379746 1.2586895 1.3678270 :EIG00056: 1.3678270 1.3715306 1.3807177 1.4343552 1.6628091 :EIG00061: 1.6969525 1.7314299 1.7445756 1.7445756 1.8019212 :EIG00066: 1.8019212 1.8131167 1.8489434 1.9446347 1.9446347 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981178 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0486 0.0291 2.1340 4.3369 0.0000 1.2715 1.1729 1.2091 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9559 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.843964 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.948233 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724121 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1854 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084631 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06013503 1 5 9.27199115 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29426224 0.02255854 0.00160286 0.00171501 0.01232561 0.02255854 1.22019357 0.00060756 0.00128701 0.00092924 0.00160286 0.00060756 1.19725531 -0.00157603 0.03178987 0.00171501 0.00128701 -0.00157603 1.18314672 0.03227647 0.01232561 0.00092924 0.03178987 0.03227647 1.16527720 :NCOR 6.06052994 2 5 9.27259052 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29440735 -0.02239537 0.00170440 -0.00158228 0.01233185 -0.02239537 1.22019370 -0.00131980 0.00062117 -0.00091515 0.00170440 -0.00131980 1.18266500 0.00155776 0.03230220 -0.00158228 0.00062117 0.00155776 1.19796542 -0.03182062 0.01233185 -0.00091515 0.03230220 -0.03182062 1.16529847 # Ratio to renormalize= 1.000000032400 rho-rho_expected=-0.000002170774 :SUM : SUM OF EIGENVALUES = -92.023171615 :XSUM : SUM OF EIGENVALUES = -92.027609781 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543138244 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980281259 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590466766 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864934533 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.346963879 # Tr(Sigma*G)/2= 69.8240876808 # Tr(Sigma*G)/2-Phidc= -70.5228761982 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3907914246 # Tr(log(-Gimp))= -27.0214369663 # Eimpurity= -94.2137700087 69.8240876808 :XEORB -4.73263629339 :EORB -10.3666725016 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536253039 Ry :2S 001: 2S -59.469986059 Ry :2PP001: 2P* -51.171232792 Ry :2P 001: 2P -50.253891708 Ry :3S 001: 3S -6.129419503 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.814052847 0.000000000 0.000000000 740.814052847 :1S 002: 1S -860.276457241 Ry :2S 002: 2S -108.409497694 Ry :2PP002: 2P* -96.765993024 Ry :2P 002: 2P -94.078717753 Ry :3S 002: 3S -13.166625588 Ry :3PP002: 3P* -9.255615268 Ry :3P 002: 3P -8.886576236 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070986311 Ry :2S 003: 2S -25.192625199 Ry :2PP003: 2P* -19.947870600 Ry :2P 003: 2P -19.735299784 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520836 0.000000 14883.362481 14889.883317 :RTO002: 2 39.813527 0.000000 34991.543354 35031.356881 :RTO003: 3 46.725593 0.000000 5093.991496 5140.717090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687787 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241206 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777520 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803244 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687405 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241181 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001058 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000268 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0001058 for atom 1 spin 1) 0.0000536 :BIG check (qbig,qrms,qtot) 0.353D-04 0.488D-04 0.536D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.850263198598139E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.192D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.759D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.390D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.608D-01 0.200D+00 0.264D+00 0.608D-01 :DIRM : MEMORY 3/8 RESCALE 3.896 RED 0.814 PRED 0.871 NEXT 0.379 :INFO : DMIXM and Projections 0.608D-01 0.379D+00 :DIRP : |BROYD|= 0.234D-03 |PRATT|= 0.268D-04 ANGLE= 1.5 DEGREES :DIRB : |BROYD|= 0.890D-03 |PRATT|= 0.974D-04 ANGLE= 4.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777547 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803037 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687593 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241193 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72478087 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.400 0.000 0.000 -225.400 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.400 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.400380902 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30396E+00 :EFG001: EFG = 0.77407 *10**21 V / m**2 V20 TOT/SRF= 0.67037 -0.04388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38704 0.00000 0.00000 -0.38704 0.00000 0.00000 0.00000 -0.38704 0.00000 0.00000 -0.38704 0.00000 0.00000 0.00000 0.77407 0.00000 0.00000 0.77407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93048 *10**21 V / m**2 V20 TOT/SRF= -1.67184 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96524 0.00000 0.00000 0.96524 0.00000 0.00000 0.00000 0.96524 0.00000 0.00000 0.96524 0.00000 0.00000 0.00000 -1.93048 0.00000 0.00000 -1.93048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36256E+00 :EFG003: EFG = -1.12424 *10**21 V / m**2 V20 TOT/SRF= -0.97362 -0.03388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56212 0.00000 0.00000 0.56212 0.00000 0.00000 0.00000 0.56212 0.00000 0.00000 0.56212 0.00000 0.00000 0.00000 -1.12424 0.00000 0.00000 -1.12424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.587928493 0.000000000 0.000000000 -966.587928493 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198015E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198015E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479570E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479570E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948838E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948838E-02 :DEN : DENSITY INTEGRAL = -6463.76191461 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11832 -0.11832 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72003 -0.11832 -0.60171 v5,v5c,v5x -0.72003 -0.11832 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 136 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 163 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 138 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402035 -3.6402035 -3.6334257 -3.6334257 -3.6278069 :EIG00006: -3.6263161 -2.1735261 -2.1733758 -2.1729770 -2.1729770 :EIG00011: -2.1729086 -2.1729086 -2.1723610 -2.1723328 -2.1718533 :EIG00016: -2.1717917 -1.8277901 -0.6217689 -0.6100121 -0.6100121 :EIG00021: -0.4977893 -0.3871349 0.0138314 0.0575279 0.0908410 :EIG00026: 0.0908410 0.1032626 0.1875744 0.1875744 0.2279398 :EIG00031: 0.2507904 0.2596059 0.3045442 0.3358138 0.3358138 :EIG00036: 0.5063213 0.5571577 0.5571577 0.6214826 0.6780507 :EIG00041: 0.7195951 0.7768155 0.7860621 0.8964737 0.8964737 :EIG00046: 0.9782882 1.0165183 1.1124488 1.1124488 1.1410162 :EIG00051: 1.1766122 1.1766122 1.2379738 1.2586959 1.3678265 :EIG00056: 1.3678265 1.3715344 1.3807168 1.4343511 1.6628093 :EIG00061: 1.6969448 1.7314432 1.7445773 1.7445773 1.8019208 :EIG00066: 1.8019208 1.8131217 1.8489470 1.9446378 1.9446378 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981212 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0487 0.0291 2.1340 4.3369 0.0000 1.2714 1.1730 1.2091 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9559 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.851903 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.947833 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1854 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084460 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06014014 1 5 9.27200554 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29419381 0.02256051 0.00160571 0.00172200 0.01232450 0.02256051 1.22022816 0.00060777 0.00128684 0.00092901 0.00160571 0.00060777 1.19722199 -0.00157813 0.03179103 0.00172200 0.00128684 -0.00157813 1.18312016 0.03227118 0.01232450 0.00092901 0.03179103 0.03227118 1.16537602 :NCOR 6.06053516 2 5 9.27260507 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29433901 -0.02239732 0.00171136 -0.00158514 0.01233076 -0.02239732 1.22022830 -0.00131964 0.00062138 -0.00091491 0.00171136 -0.00131964 1.18263845 0.00155987 0.03229692 -0.00158514 0.00062138 0.00155987 1.19793213 -0.03182179 0.01233076 -0.00091491 0.03229692 -0.03182179 1.16539727 # Ratio to renormalize= 1.000000032407 rho-rho_expected=-0.000002171248 :SUM : SUM OF EIGENVALUES = -92.022999184 :XSUM : SUM OF EIGENVALUES = -92.027437602 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542918283 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980106269 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590249616 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864758266 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.346963879 # Tr(Sigma*G)/2= 69.8240876808 # Tr(Sigma*G)/2-Phidc= -70.5228761982 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3907914246 # Tr(log(-Gimp))= -27.0214369663 # Eimpurity= -94.2137700087 69.8240876808 :XEORB -4.73263629339 :EORB -10.3666725016 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536208572 Ry :2S 001: 2S -59.469950411 Ry :2PP001: 2P* -51.171195505 Ry :2P 001: 2P -50.253854575 Ry :3S 001: 3S -6.129416974 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.008558190 0.000000000 0.000000000 741.008558190 :1S 002: 1S -860.276447802 Ry :2S 002: 2S -108.409489338 Ry :2PP002: 2P* -96.765984560 Ry :2P 002: 2P -94.078709304 Ry :3S 002: 3S -13.166617331 Ry :3PP002: 3P* -9.255607052 Ry :3P 002: 3P -8.886568033 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070971519 Ry :2S 003: 2S -25.192609994 Ry :2PP003: 2P* -19.947855442 Ry :2P 003: 2P -19.735284623 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521001 0.000000 14883.361805 14889.882805 :RTO002: 2 39.813457 0.000000 34991.543323 35031.356780 :RTO003: 3 46.725564 0.000000 5093.991501 5140.717064 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803098 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687559 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241130 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777547 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803037 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687593 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241193 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000104 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0000426 for atom 1 spin 1) 0.0000221 :BIG check (qbig,qrms,qtot) 0.142D-04 0.197D-04 0.221D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.014841746896156E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.895D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.268D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.373D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.122D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 4/8 RESCALE 3.726 RED 0.362 PRED 0.379 NEXT 0.895 :INFO : DMIXM and Projections 0.112D+00 0.895D+00 :DIRP : |BROYD|= 0.348D-04 |PRATT|= 0.219D-04 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.988D-04 |PRATT|= 0.646D-04 ANGLE= 20.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803039 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687595 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241184 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72478894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.579 0.000 0.000 -225.579 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.579 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.579370303 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30397E+00 :EFG001: EFG = 0.77416 *10**21 V / m**2 V20 TOT/SRF= 0.67044 -0.04388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38708 0.00000 0.00000 -0.38708 0.00000 0.00000 0.00000 -0.38708 0.00000 0.00000 -0.38708 0.00000 0.00000 0.00000 0.77416 0.00000 0.00000 0.77416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93028 *10**21 V / m**2 V20 TOT/SRF= -1.67167 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96514 0.00000 0.00000 0.96514 0.00000 0.00000 0.00000 0.96514 0.00000 0.00000 0.96514 0.00000 0.00000 0.00000 -1.93028 0.00000 0.00000 -1.93028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36255E+00 :EFG003: EFG = -1.12418 *10**21 V / m**2 V20 TOT/SRF= -0.97357 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56209 0.00000 0.00000 0.56209 0.00000 0.00000 0.00000 0.56209 0.00000 0.00000 0.56209 0.00000 0.00000 0.00000 -1.12418 0.00000 0.00000 -1.12418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.413092506 0.000000000 0.000000000 -966.413092506 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197727E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197727E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479423E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479423E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948838E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948838E-02 :DEN : DENSITY INTEGRAL = -6463.76196064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11833 -0.11833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72004 -0.11833 -0.60171 v5,v5c,v5x -0.72004 -0.11833 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402005 -3.6402005 -3.6334227 -3.6334227 -3.6278045 :EIG00006: -3.6263137 -2.1735257 -2.1733754 -2.1729767 -2.1729767 :EIG00011: -2.1729083 -2.1729083 -2.1723606 -2.1723324 -2.1718530 :EIG00016: -2.1717914 -1.8277937 -0.6217720 -0.6100159 -0.6100159 :EIG00021: -0.4977871 -0.3871334 0.0138324 0.0575304 0.0908438 :EIG00026: 0.0908438 0.1032663 0.1875771 0.1875771 0.2279423 :EIG00031: 0.2507911 0.2596091 0.3045475 0.3358162 0.3358162 :EIG00036: 0.5063216 0.5571584 0.5571584 0.6214830 0.6780488 :EIG00041: 0.7195971 0.7768175 0.7860607 0.8964734 0.8964734 :EIG00046: 0.9782880 1.0165147 1.1124479 1.1124479 1.1410156 :EIG00051: 1.1766122 1.1766122 1.2379739 1.2586948 1.3678269 :EIG00056: 1.3678269 1.3715344 1.3807180 1.4343527 1.6628105 :EIG00061: 1.6969467 1.7314409 1.7445779 1.7445779 1.8019209 :EIG00066: 1.8019209 1.8131212 1.8489462 1.9446373 1.9446373 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981194 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0486 0.0291 2.1340 4.3369 0.0000 1.2714 1.1730 1.2091 2.3951 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9559 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.851782 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.948028 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1854 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084499 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06012698 1 5 9.27198507 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29419373 0.02256047 0.00160545 0.00172119 0.01232482 0.02256047 1.22022681 0.00060775 0.00128683 0.00092902 0.00160545 0.00060775 1.19721840 -0.00157820 0.03179049 0.00172119 0.00128683 -0.00157820 1.18311635 0.03227172 0.01232482 0.00092902 0.03179049 0.03227172 1.16537169 :NCOR 6.06052200 2 5 9.27258460 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29433892 -0.02239728 0.00171055 -0.00158488 0.01233108 -0.02239728 1.22022695 -0.00131963 0.00062136 -0.00091493 0.00171055 -0.00131963 1.18263464 0.00155993 0.03229746 -0.00158488 0.00062136 0.00155993 1.19792854 -0.03182125 0.01233108 -0.00091493 0.03229746 -0.03182125 1.16539295 # Ratio to renormalize= 1.000000032605 rho-rho_expected=-0.000002184510 :SUM : SUM OF EIGENVALUES = -92.022923621 :XSUM : SUM OF EIGENVALUES = -92.027361975 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542857026 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980037360 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590181642 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864686570 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.346963879 # Tr(Sigma*G)/2= 69.8240876808 # Tr(Sigma*G)/2-Phidc= -70.5228761982 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3907914246 # Tr(log(-Gimp))= -27.0214369663 # Eimpurity= -94.2137700087 69.8240876808 :XEORB -4.73263629339 :EORB -10.3666725016 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536208724 Ry :2S 001: 2S -59.469949589 Ry :2PP001: 2P* -51.171194834 Ry :2P 001: 2P -50.253853890 Ry :3S 001: 3S -6.129414308 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.908227033 0.000000000 0.000000000 740.908227033 :1S 002: 1S -860.276448311 Ry :2S 002: 2S -108.409489696 Ry :2PP002: 2P* -96.765984954 Ry :2P 002: 2P -94.078709693 Ry :3S 002: 3S -13.166617039 Ry :3PP002: 3P* -9.255606752 Ry :3P 002: 3P -8.886567719 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070975792 Ry :2S 003: 2S -25.192614087 Ry :2PP003: 2P* -19.947859556 Ry :2P 003: 2P -19.735288736 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520978 0.000000 14883.361848 14889.882826 :RTO002: 2 39.813440 0.000000 34991.543342 35031.356782 :RTO003: 3 46.725578 0.000000 5093.991503 5140.717081 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687616 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241159 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803039 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687595 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241184 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000063 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0000482 for atom 1 spin 1) 0.0000222 :BIG check (qbig,qrms,qtot) 0.161D-04 0.217D-04 0.222D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.430771812017058E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.697D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.241D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.368D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.126D+00 0.200D+00 0.367D+00 0.126D+00 :DIRM : MEMORY 5/8 RESCALE 3.677 RED 0.886 PRED 0.895 NEXT 0.273 :INFO : DMIXM and Projections 0.126D+00 0.273D+00 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.190D-04 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.365D-03 |PRATT|= 0.645D-04 ANGLE= 25.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777646 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802969 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687624 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241168 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72478259 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.505 0.000 0.000 -225.505 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.505 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.504865473 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30398E+00 :EFG001: EFG = 0.77441 *10**21 V / m**2 V20 TOT/SRF= 0.67066 -0.04387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38721 0.00000 0.00000 -0.38721 0.00000 0.00000 0.00000 -0.38721 0.00000 0.00000 -0.38721 0.00000 0.00000 0.00000 0.77441 0.00000 0.00000 0.77441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92966 *10**21 V / m**2 V20 TOT/SRF= -1.67113 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96483 0.00000 0.00000 0.96483 0.00000 0.00000 0.00000 0.96483 0.00000 0.00000 0.96483 0.00000 0.00000 0.00000 -1.92966 0.00000 0.00000 -1.92966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36255E+00 :EFG003: EFG = -1.12399 *10**21 V / m**2 V20 TOT/SRF= -0.97340 -0.03389 V22 TOT/SRF= 0.00000 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 -1.12399 0.00000 0.00000 -1.12399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.971019382 0.000000000 0.000000000 -965.971019382 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196676E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196676E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478879E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478879E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948844E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948844E-02 :DEN : DENSITY INTEGRAL = -6463.76165171 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11834 -0.11834 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72004 -0.11834 -0.60171 v5,v5c,v5x -0.72004 -0.11834 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 142 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402023 -3.6402023 -3.6334246 -3.6334246 -3.6278079 :EIG00006: -3.6263171 -2.1735236 -2.1733733 -2.1729749 -2.1729749 :EIG00011: -2.1729065 -2.1729065 -2.1723585 -2.1723303 -2.1718512 :EIG00016: -2.1717896 -1.8278008 -0.6217780 -0.6100231 -0.6100231 :EIG00021: -0.4977822 -0.3871300 0.0138326 0.0575322 0.0908453 :EIG00026: 0.0908453 0.1032682 0.1875785 0.1875785 0.2279412 :EIG00031: 0.2507884 0.2596087 0.3045476 0.3358186 0.3358186 :EIG00036: 0.5063214 0.5571583 0.5571583 0.6214842 0.6780451 :EIG00041: 0.7195997 0.7768199 0.7860578 0.8964727 0.8964727 :EIG00046: 0.9782872 1.0165077 1.1124463 1.1124463 1.1410142 :EIG00051: 1.1766123 1.1766123 1.2379739 1.2586923 1.3678274 :EIG00056: 1.3678274 1.3715341 1.3807209 1.4343555 1.6628133 :EIG00061: 1.6969506 1.7314364 1.7445793 1.7445793 1.8019212 :EIG00066: 1.8019212 1.8131201 1.8489444 1.9446363 1.9446363 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41766 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981204 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0487 0.0291 2.1340 4.3369 0.0000 1.2714 1.1730 1.2091 2.3952 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9559 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.851328 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.948357 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1854 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084581 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06014523 1 5 9.27201268 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29420154 0.02256039 0.00160503 0.00172023 0.01232513 0.02256039 1.22022840 0.00060769 0.00128686 0.00092906 0.00160503 0.00060769 1.19722350 -0.00157848 0.03178997 0.00172023 0.00128686 -0.00157848 1.18312068 0.03227218 0.01232513 0.00092906 0.03178997 0.03227218 1.16537111 :NCOR 6.06054024 2 5 9.27261219 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29434673 -0.02239720 0.00170960 -0.00158446 0.01233138 -0.02239720 1.22022853 -0.00131965 0.00062130 -0.00091496 0.00170960 -0.00131965 1.18263897 0.00156021 0.03229793 -0.00158446 0.00062130 0.00156021 1.19793364 -0.03182072 0.01233138 -0.00091496 0.03229793 -0.03182072 1.16539236 # Ratio to renormalize= 1.000000032574 rho-rho_expected=-0.000002182427 :SUM : SUM OF EIGENVALUES = -92.022928293 :XSUM : SUM OF EIGENVALUES = -92.027366570 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542863212 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980029356 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590200425 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864691588 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.346963879 # Tr(Sigma*G)/2= 69.8240876808 # Tr(Sigma*G)/2-Phidc= -70.5228761982 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3907914246 # Tr(log(-Gimp))= -27.0214369663 # Eimpurity= -94.2137700087 69.8240876808 :XEORB -4.73263629339 :EORB -10.3666725016 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536223570 Ry :2S 001: 2S -59.469960986 Ry :2PP001: 2P* -51.171206793 Ry :2P 001: 2P -50.253865798 Ry :3S 001: 3S -6.129417216 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.652163197 0.000000000 0.000000000 740.652163197 :1S 002: 1S -860.276448400 Ry :2S 002: 2S -108.409489547 Ry :2PP002: 2P* -96.765984881 Ry :2P 002: 2P -94.078709611 Ry :3S 002: 3S -13.166615198 Ry :3PP002: 3P* -9.255604892 Ry :3P 002: 3P -8.886565823 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070984055 Ry :2S 003: 2S -25.192622012 Ry :2PP003: 2P* -19.947867521 Ry :2P 003: 2P -19.735296699 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520939 0.000000 14883.362048 14889.882987 :RTO002: 2 39.813370 0.000000 34991.543389 35031.356760 :RTO003: 3 46.725599 0.000000 5093.991508 5140.717106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741992 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687551 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777646 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802969 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687624 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241168 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000126 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000047 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DIS : CHARGE DISTANCE ( 0.0000126 for atom 1 spin 1) 0.0000075 :BIG check (qbig,qrms,qtot) 0.420D-05 0.609D-05 0.752D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.461093699629900E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.171D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.655D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.367D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.252D+00 0.200D+00 0.169D+00 0.169D+00 :DIRM : MEMORY 6/8 RESCALE 3.671 RED 0.270 PRED 0.273 NEXT 0.591 :INFO : DMIXM and Projections 0.169D+00 0.591D+00 :DIRP : |BROYD|= 0.113D-04 |PRATT|= 0.623D-05 ANGLE= 26.9 DEGREES :DIRB : |BROYD|= 0.340D-04 |PRATT|= 0.233D-04 ANGLE= 34.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.169 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802969 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687611 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72478703 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.319 0.000 0.000 -225.319 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.319 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.318856185 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30397E+00 :EFG001: EFG = 0.77480 *10**21 V / m**2 V20 TOT/SRF= 0.67100 -0.04387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38740 0.00000 0.00000 -0.38740 0.00000 0.00000 0.00000 -0.38740 0.00000 0.00000 -0.38740 0.00000 0.00000 0.00000 0.77480 0.00000 0.00000 0.77480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92969 *10**21 V / m**2 V20 TOT/SRF= -1.67116 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96484 0.00000 0.00000 0.96484 0.00000 0.00000 0.00000 0.96484 0.00000 0.00000 0.96484 0.00000 0.00000 0.00000 -1.92969 0.00000 0.00000 -1.92969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36255E+00 :EFG003: EFG = -1.12399 *10**21 V / m**2 V20 TOT/SRF= -0.97340 -0.03389 V22 TOT/SRF= 0.00000 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 -1.12399 0.00000 0.00000 -1.12399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.016112366 0.000000000 0.000000000 -966.016112366 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196572E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196572E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478839E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478839E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948847E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948847E-02 :DEN : DENSITY INTEGRAL = -6463.76160020 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11834 -0.11834 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72004 -0.11834 -0.60171 v5,v5c,v5x -0.72004 -0.11834 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 137 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402022 -3.6402022 -3.6334245 -3.6334245 -3.6278092 :EIG00006: -3.6263184 -2.1735249 -2.1733745 -2.1729760 -2.1729760 :EIG00011: -2.1729076 -2.1729076 -2.1723597 -2.1723316 -2.1718523 :EIG00016: -2.1717907 -1.8277993 -0.6217768 -0.6100216 -0.6100216 :EIG00021: -0.4977830 -0.3871307 0.0138322 0.0575321 0.0908445 :EIG00026: 0.0908445 0.1032682 0.1875777 0.1875777 0.2279402 :EIG00031: 0.2507879 0.2596089 0.3045479 0.3358179 0.3358179 :EIG00036: 0.5063213 0.5571578 0.5571578 0.6214840 0.6780457 :EIG00041: 0.7195994 0.7768191 0.7860583 0.8964729 0.8964729 :EIG00046: 0.9782871 1.0165090 1.1124466 1.1124466 1.1410144 :EIG00051: 1.1766123 1.1766123 1.2379740 1.2586926 1.3678273 :EIG00056: 1.3678273 1.3715342 1.3807203 1.4343551 1.6628129 :EIG00061: 1.6969503 1.7314373 1.7445791 1.7445791 1.8019212 :EIG00066: 1.8019212 1.8131202 1.8489446 1.9446364 1.9446364 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981552 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0491 0.0291 2.1339 4.3369 0.0000 1.2717 1.1738 1.2086 2.3950 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3983 0.1101 5.9563 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.857726 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5391 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.944502 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724090 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1133 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085288 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06072174 1 5 9.28428595 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29456064 0.02234942 0.00157752 0.00171686 0.01234325 0.02234942 1.21968768 0.00060282 0.00130212 0.00091889 0.00157752 0.00060282 1.19746275 -0.00151893 0.03251705 0.00171686 0.00130212 -0.00151893 1.18276643 0.03250428 0.01234325 0.00091889 0.03251705 0.03250428 1.16624424 :NCOR 6.06068349 2 5 9.28422312 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29453991 -0.02237550 0.00172494 -0.00158144 0.01234125 -0.02237550 1.21969125 -0.00129438 0.00060233 -0.00092252 0.00172494 -0.00129438 1.18243097 0.00151793 0.03251945 -0.00158144 0.00060233 0.00151793 1.19778747 -0.03252038 0.01234125 -0.00092252 0.03251945 -0.03252038 1.16623389 # Ratio to renormalize= 1.000000032932 rho-rho_expected=-0.000002206437 :SUM : SUM OF EIGENVALUES = -92.023609071 :XSUM : SUM OF EIGENVALUES = -92.028017748 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544268580 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981555423 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590730906 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864292713 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.357491229 # Tr(Sigma*G)/2= 69.8391045887 # Tr(Sigma*G)/2-Phidc= -70.5183866405 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3904452935 # Tr(log(-Gimp))= -27.006248028 # Eimpurity= -94.219301411 69.8391045887 :XEORB -4.73261085322 :EORB -10.3660125488 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536223641 Ry :2S 001: 2S -59.469960938 Ry :2PP001: 2P* -51.171206756 Ry :2P 001: 2P -50.253865760 Ry :3S 001: 3S -6.129417508 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.678263120 0.000000000 0.000000000 740.678263120 :1S 002: 1S -860.276449424 Ry :2S 002: 2S -108.409490612 Ry :2PP002: 2P* -96.765985936 Ry :2P 002: 2P -94.078710667 Ry :3S 002: 3S -13.166616390 Ry :3PP002: 3P* -9.255606080 Ry :3P 002: 3P -8.886567011 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070981910 Ry :2S 003: 2S -25.192620102 Ry :2PP003: 2P* -19.947865584 Ry :2P 003: 2P -19.735294764 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520978 0.000000 14883.362040 14889.883018 :RTO002: 2 39.812641 0.000000 34991.543387 35031.356029 :RTO003: 3 46.725490 0.000000 5093.991505 5140.716995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7738497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806505 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685956 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802969 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687611 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001065 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0002400 for atom 1 spin 1) 0.0001415 :BIG check (qbig,qrms,qtot) 0.800D-04 0.118D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.739086189430449E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.338D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.174D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687570 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241167 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72477748 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.338 0.000 0.000 -225.338 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.338 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.337849246 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30398E+00 :EFG001: EFG = 0.77500 *10**21 V / m**2 V20 TOT/SRF= 0.67117 -0.04386 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38750 0.00000 0.00000 -0.38750 0.00000 0.00000 0.00000 -0.38750 0.00000 0.00000 -0.38750 0.00000 0.00000 0.00000 0.77500 0.00000 0.00000 0.77500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92959 *10**21 V / m**2 V20 TOT/SRF= -1.67108 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96480 0.00000 0.00000 0.96480 0.00000 0.00000 0.00000 0.96480 0.00000 0.00000 0.96480 0.00000 0.00000 0.00000 -1.92959 0.00000 0.00000 -1.92959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36254E+00 :EFG003: EFG = -1.12401 *10**21 V / m**2 V20 TOT/SRF= -0.97342 -0.03389 V22 TOT/SRF= 0.00000 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 -1.12401 0.00000 0.00000 -1.12401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.889781780 0.000000000 0.000000000 -965.889781780 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196592E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196592E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478914E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478914E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948839E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948839E-02 :DEN : DENSITY INTEGRAL = -6463.76203668 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11834 -0.11834 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72005 -0.11834 -0.60171 v5,v5c,v5x -0.72005 -0.11834 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 146 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401896 -3.6401896 -3.6334118 -3.6334118 -3.6277974 :EIG00006: -3.6263066 -2.1735269 -2.1733765 -2.1729780 -2.1729780 :EIG00011: -2.1729096 -2.1729096 -2.1723618 -2.1723336 -2.1718543 :EIG00016: -2.1717928 -1.8278041 -0.6217810 -0.6100264 -0.6100264 :EIG00021: -0.4977809 -0.3871298 0.0138356 0.0575393 0.0908524 :EIG00026: 0.0908524 0.1032792 0.1875856 0.1875856 0.2279501 :EIG00031: 0.2507934 0.2596210 0.3045600 0.3358233 0.3358233 :EIG00036: 0.5063228 0.5571602 0.5571602 0.6214840 0.6780429 :EIG00041: 0.7196037 0.7768233 0.7860567 0.8964728 0.8964728 :EIG00046: 0.9782869 1.0165043 1.1124455 1.1124455 1.1410135 :EIG00051: 1.1766124 1.1766124 1.2379744 1.2586913 1.3678284 :EIG00056: 1.3678284 1.3715345 1.3807209 1.4343578 1.6628137 :EIG00061: 1.6969530 1.7314344 1.7445797 1.7445797 1.8019214 :EIG00066: 1.8019214 1.8131194 1.8489438 1.9446355 1.9446355 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0490 0.0291 2.1339 4.3369 0.0000 1.2717 1.1738 1.2086 2.3949 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1101 5.9562 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.857621 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769482 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5276 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5391 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.944815 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724096 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1133 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085329 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06065365 1 5 9.28418065 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29455301 0.02234931 0.00157701 0.00171492 0.01234406 0.02234931 1.21968010 0.00060280 0.00130206 0.00091890 0.00157701 0.00060280 1.19744490 -0.00151876 0.03251577 0.00171492 0.00130206 -0.00151876 1.18274856 0.03250580 0.01234406 0.00091890 0.03251577 0.03250580 1.16622709 :NCOR 6.06061539 2 5 9.28411781 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29453227 -0.02237539 0.00172300 -0.00158094 0.01234205 -0.02237539 1.21968367 -0.00129432 0.00060230 -0.00092254 0.00172300 -0.00129432 1.18241309 0.00151776 0.03252096 -0.00158094 0.00060230 0.00151776 1.19776963 -0.03251910 0.01234205 -0.00092254 0.03252096 -0.03251910 1.16621673 # Ratio to renormalize= 1.000000032883 rho-rho_expected=-0.000002203150 :SUM : SUM OF EIGENVALUES = -92.023357550 :XSUM : SUM OF EIGENVALUES = -92.027766098 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544067444 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981342444 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590491098 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864054623 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.357491229 # Tr(Sigma*G)/2= 69.8391045887 # Tr(Sigma*G)/2-Phidc= -70.5183866405 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3904452935 # Tr(log(-Gimp))= -27.006248028 # Eimpurity= -94.219301411 69.8391045887 :XEORB -4.73261085322 :EORB -10.3660125488 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536208644 Ry :2S 001: 2S -59.469946077 Ry :2PP001: 2P* -51.171191846 Ry :2P 001: 2P -50.253850855 Ry :3S 001: 3S -6.129404921 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.608253125 0.000000000 0.000000000 740.608253125 :1S 002: 1S -860.276452285 Ry :2S 002: 2S -108.409493162 Ry :2PP002: 2P* -96.765988531 Ry :2P 002: 2P -94.078713256 Ry :3S 002: 3S -13.166618503 Ry :3PP002: 3P* -9.255608181 Ry :3P 002: 3P -8.886569102 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070986910 Ry :2S 003: 2S -25.192625029 Ry :2PP003: 2P* -19.947870520 Ry :2P 003: 2P -19.735299699 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520937 0.000000 14883.361985 14889.882922 :RTO002: 2 39.812677 0.000000 34991.543405 35031.356083 :RTO003: 3 46.725514 0.000000 5093.991506 5140.717019 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739362 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9805750 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686249 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240963 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687570 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241167 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001549 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000850 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000107 :DIS : CHARGE DISTANCE ( 0.0001549 for atom 1 spin 1) 0.0000981 :BIG check (qbig,qrms,qtot) 0.516D-04 0.791D-04 0.981D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.758391710306238E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.308D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.153D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.418D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.284D-01 0.200D+00 0.116D+00 0.284D-01 :DIRM : MEMORY 1/8 RESCALE 4.178 RED 0.882 PRED 1.000 NEXT 0.865 :INFO : DMIXM and Projections 0.284D-01 0.865D+00 :DIRP : |BROYD|= 0.619D-04 |PRATT|= 0.215D-04 ANGLE= 0.4 DEGREES :DIRB : |BROYD|= 0.261D-03 |PRATT|= 0.907D-04 ANGLE= 1.0 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803273 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687463 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72474956 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.282 0.000 0.000 -225.282 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.282 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.281528655 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30400E+00 :EFG001: EFG = 0.77562 *10**21 V / m**2 V20 TOT/SRF= 0.67170 -0.04385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38781 0.00000 0.00000 -0.38781 0.00000 0.00000 0.00000 -0.38781 0.00000 0.00000 -0.38781 0.00000 0.00000 0.00000 0.77562 0.00000 0.00000 0.77562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92933 *10**21 V / m**2 V20 TOT/SRF= -1.67085 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96467 0.00000 0.00000 0.96467 0.00000 0.00000 0.00000 0.96467 0.00000 0.00000 0.96467 0.00000 0.00000 0.00000 -1.92933 0.00000 0.00000 -1.92933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12408 *10**21 V / m**2 V20 TOT/SRF= -0.97348 -0.03390 V22 TOT/SRF= 0.00000 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 -1.12408 0.00000 0.00000 -1.12408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.565205122 0.000000000 0.000000000 -965.565205122 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196657E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196657E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479144E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479144E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948813E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948813E-02 :DEN : DENSITY INTEGRAL = -6463.76295564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72006 -0.11836 -0.60171 v5,v5c,v5x -0.72006 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 135 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401605 -3.6401605 -3.6333827 -3.6333827 -3.6277710 :EIG00006: -3.6262801 -2.1735318 -2.1733815 -2.1729829 -2.1729829 :EIG00011: -2.1729145 -2.1729145 -2.1723668 -2.1723386 -2.1718593 :EIG00016: -2.1717977 -1.8278160 -0.6217916 -0.6100387 -0.6100387 :EIG00021: -0.4977753 -0.3871274 0.0138434 0.0575566 0.0908708 :EIG00026: 0.0908708 0.1033052 0.1876039 0.1876039 0.2279728 :EIG00031: 0.2508056 0.2596492 0.3045882 0.3358361 0.3358361 :EIG00036: 0.5063261 0.5571655 0.5571655 0.6214840 0.6780356 :EIG00041: 0.7196140 0.7768332 0.7860524 0.8964725 0.8964725 :EIG00046: 0.9782863 1.0164923 1.1124426 1.1124426 1.1410113 :EIG00051: 1.1766126 1.1766126 1.2379755 1.2586878 1.3678310 :EIG00056: 1.3678310 1.3715351 1.3807224 1.4343642 1.6628158 :EIG00061: 1.6969599 1.7314271 1.7445809 1.7445809 1.8019216 :EIG00066: 1.8019216 1.8131172 1.8489414 1.9446333 1.9446333 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981301 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2716 1.1737 1.2086 2.3948 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.857210 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769551 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.945556 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085433 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06049736 1 5 9.28393879 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29453696 0.02234901 0.00157575 0.00171020 0.01234598 0.02234901 1.21966268 0.00060274 0.00130192 0.00091895 0.00157575 0.00060274 1.19740469 -0.00151831 0.03251273 0.00171020 0.00130192 -0.00151831 1.18270806 0.03250948 0.01234598 0.00091895 0.03251273 0.03250948 1.16618497 :NCOR 6.06045909 2 5 9.28387594 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29451622 -0.02237510 0.00171828 -0.00157968 0.01234397 -0.02237510 1.21966625 -0.00129418 0.00060224 -0.00092259 0.00171828 -0.00129418 1.18237256 0.00151730 0.03252464 -0.00157968 0.00060224 0.00151730 1.19772944 -0.03251606 0.01234397 -0.00092259 0.03252464 -0.03251606 1.16617462 # Ratio to renormalize= 1.000000032977 rho-rho_expected=-0.000002209448 :SUM : SUM OF EIGENVALUES = -92.022788610 :XSUM : SUM OF EIGENVALUES = -92.027196836 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543616917 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980861498 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589952256 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863517171 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.357491229 # Tr(Sigma*G)/2= 69.8391045887 # Tr(Sigma*G)/2-Phidc= -70.5183866405 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3904452935 # Tr(log(-Gimp))= -27.006248028 # Eimpurity= -94.219301411 69.8391045887 :XEORB -4.73261085322 :EORB -10.3660125488 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536176984 Ry :2S 001: 2S -59.469914266 Ry :2PP001: 2P* -51.171160014 Ry :2P 001: 2P -50.253819026 Ry :3S 001: 3S -6.129376255 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.428227156 0.000000000 0.000000000 740.428227156 :1S 002: 1S -860.276459285 Ry :2S 002: 2S -108.409499376 Ry :2PP002: 2P* -96.765994858 Ry :2P 002: 2P -94.078719567 Ry :3S 002: 3S -13.166623720 Ry :3PP002: 3P* -9.255613371 Ry :3P 002: 3P -8.886574266 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070999461 Ry :2S 003: 2S -25.192637427 Ry :2PP003: 2P* -19.947882936 Ry :2P 003: 2P -19.735312113 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909825 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520834 0.000000 14883.361901 14889.882735 :RTO002: 2 39.812762 0.000000 34991.543448 35031.356210 :RTO003: 3 46.725569 0.000000 5093.991508 5140.717077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803997 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686932 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803273 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687463 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001359 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000360 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000023 :DIS : CHARGE DISTANCE ( 0.0001359 for atom 1 spin 1) 0.0000693 :BIG check (qbig,qrms,qtot) 0.453D-04 0.629D-04 0.693D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.922288555798067E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.242D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.129D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.421D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.339D-01 0.200D+00 0.126D+00 0.339D-01 :DIRM : MEMORY 2/8 RESCALE 4.214 RED 0.836 PRED 0.865 NEXT 0.793 :INFO : DMIXM and Projections 0.339D-01 0.793D+00 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.203D-04 ANGLE= 1.4 DEGREES :DIRB : |BROYD|= 0.520D-03 |PRATT|= 0.908D-04 ANGLE= 2.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803387 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72468505 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.137 0.000 0.000 -225.137 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.137 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.136977966 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30401E+00 :EFG001: EFG = 0.77683 *10**21 V / m**2 V20 TOT/SRF= 0.67275 -0.04382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38842 0.00000 0.00000 -0.38842 0.00000 0.00000 0.00000 -0.38842 0.00000 0.00000 -0.38842 0.00000 0.00000 0.00000 0.77683 0.00000 0.00000 0.77683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92891 *10**21 V / m**2 V20 TOT/SRF= -1.67049 0.00578 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96446 0.00000 0.00000 0.96446 0.00000 0.00000 0.00000 0.96446 0.00000 0.00000 0.96446 0.00000 0.00000 0.00000 -1.92891 0.00000 0.00000 -1.92891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12424 *10**21 V / m**2 V20 TOT/SRF= -0.97362 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56212 0.00000 0.00000 0.56212 0.00000 0.00000 0.00000 0.56212 0.00000 0.00000 0.56212 0.00000 0.00000 0.00000 -1.12424 0.00000 0.00000 -1.12424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.309173395 0.000000000 0.000000000 -965.309173395 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196819E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196819E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479581E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479581E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948775E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948775E-02 :DEN : DENSITY INTEGRAL = -6463.76247097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72007 -0.11837 -0.60171 v5,v5c,v5x -0.72007 -0.11837 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84060 -0.69985 v5,v5c,v5x -1.54044 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 138 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 145 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401572 -3.6401572 -3.6333795 -3.6333795 -3.6277719 :EIG00006: -3.6262811 -2.1735349 -2.1733846 -2.1729858 -2.1729858 :EIG00011: -2.1729174 -2.1729174 -2.1723698 -2.1723416 -2.1718621 :EIG00016: -2.1718006 -1.8278244 -0.6217991 -0.6100474 -0.6100474 :EIG00021: -0.4977710 -0.3871257 0.0138454 0.0575627 0.0908742 :EIG00026: 0.0908742 0.1033123 0.1876071 0.1876071 0.2279743 :EIG00031: 0.2508042 0.2596554 0.3045929 0.3358397 0.3358397 :EIG00036: 0.5063261 0.5571638 0.5571638 0.6214839 0.6780297 :EIG00041: 0.7196178 0.7768363 0.7860482 0.8964720 0.8964720 :EIG00046: 0.9782844 1.0164835 1.1124400 1.1124400 1.1410094 :EIG00051: 1.1766124 1.1766124 1.2379758 1.2586849 1.3678315 :EIG00056: 1.3678315 1.3715341 1.3807235 1.4343663 1.6628168 :EIG00061: 1.6969646 1.7314209 1.7445810 1.7445810 1.8019216 :EIG00066: 1.8019216 1.8131149 1.8489392 1.9446315 1.9446315 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2717 1.1737 1.2086 2.3948 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.856006 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.945769 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085521 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06048264 1 5 9.28391466 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29454543 0.02234883 0.00157494 0.00170806 0.01234660 0.02234883 1.21966095 0.00060267 0.00130193 0.00091902 0.00157494 0.00060267 1.19740618 -0.00151782 0.03251175 0.00170806 0.00130193 -0.00151782 1.18270787 0.03251115 0.01234660 0.00091902 0.03251175 0.03251115 1.16616221 :NCOR 6.06044437 2 5 9.28385180 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29452469 -0.02237492 0.00171614 -0.00157887 0.01234459 -0.02237492 1.21966452 -0.00129418 0.00060217 -0.00092266 0.00171614 -0.00129418 1.18237237 0.00151682 0.03252631 -0.00157887 0.00060217 0.00151682 1.19773093 -0.03251508 0.01234459 -0.00092266 0.03252631 -0.03251508 1.16615185 # Ratio to renormalize= 1.000000032980 rho-rho_expected=-0.000002209646 :SUM : SUM OF EIGENVALUES = -92.022796122 :XSUM : SUM OF EIGENVALUES = -92.027204199 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543654403 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980874204 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589984398 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863532152 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.357491229 # Tr(Sigma*G)/2= 69.8391045887 # Tr(Sigma*G)/2-Phidc= -70.5183866405 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3904452935 # Tr(log(-Gimp))= -27.006248028 # Eimpurity= -94.219301411 69.8391045887 :XEORB -4.73261085322 :EORB -10.3660125488 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536192758 Ry :2S 001: 2S -59.469926956 Ry :2PP001: 2P* -51.171173322 Ry :2P 001: 2P -50.253832276 Ry :3S 001: 3S -6.129375136 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.285449503 0.000000000 0.000000000 740.285449503 :1S 002: 1S -860.276462992 Ry :2S 002: 2S -108.409502520 Ry :2PP002: 2P* -96.765998060 Ry :2P 002: 2P -94.078722761 Ry :3S 002: 3S -13.166626860 Ry :3PP002: 3P* -9.255616495 Ry :3P 002: 3P -8.886577385 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071007711 Ry :2S 003: 2S -25.192645778 Ry :2PP003: 2P* -19.947891276 Ry :2P 003: 2P -19.735320454 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520750 0.000000 14883.362182 14889.882932 :RTO002: 2 39.812786 0.000000 34991.543461 35031.356247 :RTO003: 3 46.725590 0.000000 5093.991507 5140.717096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741602 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687074 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241158 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803387 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000854 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000219 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DIS : CHARGE DISTANCE ( 0.0000854 for atom 1 spin 1) 0.0000435 :BIG check (qbig,qrms,qtot) 0.285D-04 0.394D-04 0.435D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.711210411233258E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19176 DISTAN 0.185D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.979D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.423D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.446D-01 0.200D+00 0.231D+00 0.446D-01 :DIRM : MEMORY 3/8 RESCALE 4.229 RED 0.761 PRED 0.793 NEXT 0.433 :INFO : DMIXM and Projections 0.446D-01 0.433D+00 :DIRP : |BROYD|= 0.306D-03 |PRATT|= 0.205D-04 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.908D-04 ANGLE= 5.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687144 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72467553 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.024 0.000 0.000 -225.024 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.024 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.023723892 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.77991 *10**21 V / m**2 V20 TOT/SRF= 0.67542 -0.04377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38996 0.00000 0.00000 -0.38996 0.00000 0.00000 0.00000 -0.38996 0.00000 0.00000 -0.38996 0.00000 0.00000 0.00000 0.77991 0.00000 0.00000 0.77991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92781 *10**21 V / m**2 V20 TOT/SRF= -1.66954 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96391 0.00000 0.00000 0.96391 0.00000 0.00000 0.00000 0.96391 0.00000 0.00000 0.96391 0.00000 0.00000 0.00000 -1.92781 0.00000 0.00000 -1.92781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12469 *10**21 V / m**2 V20 TOT/SRF= -0.97401 -0.03392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56234 0.00000 0.00000 0.56234 0.00000 0.00000 0.00000 0.56234 0.00000 0.00000 0.56234 0.00000 0.00000 0.00000 -1.12469 0.00000 0.00000 -1.12469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.767734187 0.000000000 0.000000000 -964.767734187 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197267E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197267E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480767E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480767E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948675E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948675E-02 :DEN : DENSITY INTEGRAL = -6463.76103988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11839 -0.11839 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72009 -0.11839 -0.60171 v5,v5c,v5x -0.72009 -0.11839 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84059 -0.69985 v5,v5c,v5x -1.54045 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 128 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 145 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401545 -3.6401545 -3.6333770 -3.6333770 -3.6277796 :EIG00006: -3.6262888 -2.1735424 -2.1733920 -2.1729928 -2.1729928 :EIG00011: -2.1729244 -2.1729244 -2.1723774 -2.1723492 -2.1718691 :EIG00016: -2.1718075 -1.8278428 -0.6218154 -0.6100665 -0.6100665 :EIG00021: -0.4977614 -0.3871223 0.0138490 0.0575747 0.0908791 :EIG00026: 0.0908791 0.1033253 0.1876113 0.1876113 0.2279737 :EIG00031: 0.2507981 0.2596657 0.3045990 0.3358460 0.3358460 :EIG00036: 0.5063253 0.5571581 0.5571581 0.6214835 0.6780165 :EIG00041: 0.7196253 0.7768422 0.7860384 0.8964710 0.8964710 :EIG00046: 0.9782797 1.0164641 1.1124340 1.1124340 1.1410054 :EIG00051: 1.1766118 1.1766118 1.2379767 1.2586783 1.3678322 :EIG00056: 1.3678322 1.3715315 1.3807256 1.4343701 1.6628186 :EIG00061: 1.6969747 1.7314071 1.7445808 1.7445808 1.8019215 :EIG00066: 1.8019215 1.8131095 1.8489341 1.9446272 1.9446272 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981232 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2717 1.1737 1.2086 2.3948 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0820 0.3983 0.1102 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.852981 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769589 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.946119 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085714 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06047463 1 5 9.28389879 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29456993 0.02234844 0.00157313 0.00170356 0.01234778 0.02234844 1.21965988 0.00060251 0.00130197 0.00091920 0.00157313 0.00060251 1.19741811 -0.00151660 0.03250990 0.00170356 0.00130197 -0.00151660 1.18271556 0.03251469 0.01234778 0.00091920 0.03250990 0.03251469 1.16611115 :NCOR 6.06043637 2 5 9.28383595 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29454920 -0.02237452 0.00171164 -0.00157706 0.01234577 -0.02237452 1.21966345 -0.00129423 0.00060202 -0.00092283 0.00171164 -0.00129423 1.18238005 0.00151559 0.03252985 -0.00157706 0.00060202 0.00151559 1.19774287 -0.03251324 0.01234577 -0.00092283 0.03252985 -0.03251324 1.16610080 # Ratio to renormalize= 1.000000032980 rho-rho_expected=-0.000002209689 :SUM : SUM OF EIGENVALUES = -92.022940473 :XSUM : SUM OF EIGENVALUES = -92.027348239 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543851960 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981015354 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590184845 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863689329 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.357491229 # Tr(Sigma*G)/2= 69.8391045887 # Tr(Sigma*G)/2-Phidc= -70.5183866405 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3904452935 # Tr(log(-Gimp))= -27.006248028 # Eimpurity= -94.219301411 69.8391045887 :XEORB -4.73261085322 :EORB -10.3660125488 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536238541 Ry :2S 001: 2S -59.469965273 Ry :2PP001: 2P* -51.171213174 Ry :2P 001: 2P -50.253871981 Ry :3S 001: 3S -6.129377912 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 739.983877938 0.000000000 0.000000000 739.983877938 :1S 002: 1S -860.276471537 Ry :2S 002: 2S -108.409509759 Ry :2PP002: 2P* -96.766005421 Ry :2P 002: 2P -94.078730105 Ry :3S 002: 3S -13.166634489 Ry :3PP002: 3P* -9.255624091 Ry :3P 002: 3P -8.886584979 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071025164 Ry :2S 003: 2S -25.192663611 Ry :2PP003: 2P* -19.947909066 Ry :2P 003: 2P -19.735338247 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520559 0.000000 14883.362906 14889.883465 :RTO002: 2 39.812844 0.000000 34991.543482 35031.356326 :RTO003: 3 46.725628 0.000000 5093.991502 5140.717130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687144 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000152 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000076 :DIS : CHARGE DISTANCE ( 0.0000798 for atom 1 spin 1) 0.0000395 :BIG check (qbig,qrms,qtot) 0.266D-04 0.364D-04 0.395D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.354386120377083E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19171 DISTAN 0.932D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.399D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.414D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.891D-01 0.200D+00 0.116D+00 0.891D-01 :DIRM : MEMORY 4/8 RESCALE 4.142 RED 0.413 PRED 0.433 NEXT 0.862 :INFO : DMIXM and Projections 0.891D-01 0.862D+00 :DIRP : |BROYD|= 0.388D-04 |PRATT|= 0.202D-04 ANGLE= 22.7 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.748D-04 ANGLE= 25.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777291 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803630 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687150 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72466365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.784 0.000 0.000 -224.784 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.784 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.783856249 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.77977 *10**21 V / m**2 V20 TOT/SRF= 0.67530 -0.04378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38988 0.00000 0.00000 -0.38988 0.00000 0.00000 0.00000 -0.38988 0.00000 0.00000 -0.38988 0.00000 0.00000 0.00000 0.77977 0.00000 0.00000 0.77977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92773 *10**21 V / m**2 V20 TOT/SRF= -1.66946 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96386 0.00000 0.00000 0.96386 0.00000 0.00000 0.00000 0.96386 0.00000 0.00000 0.96386 0.00000 0.00000 0.00000 -1.92773 0.00000 0.00000 -1.92773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12477 *10**21 V / m**2 V20 TOT/SRF= -0.97408 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56238 0.00000 0.00000 0.56238 0.00000 0.00000 0.00000 0.56238 0.00000 0.00000 0.56238 0.00000 0.00000 0.00000 -1.12477 0.00000 0.00000 -1.12477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.012737664 0.000000000 0.000000000 -965.012737664 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197350E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197350E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480934E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480934E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948673E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948673E-02 :DEN : DENSITY INTEGRAL = -6463.76102000 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60171 v5,v5c,v5x -0.72009 -0.11838 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 145 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401594 -3.6401594 -3.6333818 -3.6333818 -3.6277830 :EIG00006: -3.6262922 -2.1735425 -2.1733922 -2.1729929 -2.1729929 :EIG00011: -2.1729245 -2.1729245 -2.1723775 -2.1723493 -2.1718692 :EIG00016: -2.1718076 -1.8278367 -0.6218101 -0.6100603 -0.6100603 :EIG00021: -0.4977648 -0.3871244 0.0138474 0.0575705 0.0908749 :EIG00026: 0.0908749 0.1033191 0.1876071 0.1876071 0.2279699 :EIG00031: 0.2507971 0.2596604 0.3045935 0.3358423 0.3358423 :EIG00036: 0.5063248 0.5571573 0.5571573 0.6214831 0.6780199 :EIG00041: 0.7196221 0.7768392 0.7860407 0.8964714 0.8964714 :EIG00046: 0.9782803 1.0164701 1.1124355 1.1124355 1.1410065 :EIG00051: 1.1766118 1.1766118 1.2379767 1.2586803 1.3678315 :EIG00056: 1.3678315 1.3715318 1.3807240 1.4343675 1.6628169 :EIG00061: 1.6969718 1.7314111 1.7445801 1.7445801 1.8019214 :EIG00066: 1.8019214 1.8131105 1.8489353 1.9446281 1.9446281 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2717 1.1737 1.2086 2.3949 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.853303 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.945828 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724121 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085649 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06049671 1 5 9.28393328 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29456887 0.02234855 0.00157358 0.00170496 0.01234726 0.02234855 1.21966265 0.00060256 0.00130199 0.00091917 0.00157358 0.00060256 1.19742368 -0.00151658 0.03251075 0.00170496 0.00130199 -0.00151658 1.18272152 0.03251374 0.01234726 0.00091917 0.03251075 0.03251374 1.16611999 :NCOR 6.06045845 2 5 9.28387044 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29454814 -0.02237463 0.00171304 -0.00157752 0.01234525 -0.02237463 1.21966622 -0.00129425 0.00060206 -0.00092280 0.00171304 -0.00129425 1.18238602 0.00151558 0.03252890 -0.00157752 0.00060206 0.00151558 1.19774843 -0.03251408 0.01234525 -0.00092280 0.03252890 -0.03251408 1.16610963 # Ratio to renormalize= 1.000000032698 rho-rho_expected=-0.000002190735 :SUM : SUM OF EIGENVALUES = -92.023048841 :XSUM : SUM OF EIGENVALUES = -92.027456718 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543935956 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981112574 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590280100 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863791303 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.357491229 # Tr(Sigma*G)/2= 69.8391045887 # Tr(Sigma*G)/2-Phidc= -70.5183866405 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3904452935 # Tr(log(-Gimp))= -27.006248028 # Eimpurity= -94.219301411 69.8391045887 :XEORB -4.73261085322 :EORB -10.3660125488 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536236495 Ry :2S 001: 2S -59.469965161 Ry :2PP001: 2P* -51.171212754 Ry :2P 001: 2P -50.253871590 Ry :3S 001: 3S -6.129382083 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.121843296 0.000000000 0.000000000 740.121843296 :1S 002: 1S -860.276470669 Ry :2S 002: 2S -108.409509089 Ry :2PP002: 2P* -96.766004709 Ry :2P 002: 2P -94.078729400 Ry :3S 002: 3S -13.166634531 Ry :3PP002: 3P* -9.255624144 Ry :3P 002: 3P -8.886585048 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071018263 Ry :2S 003: 2S -25.192656928 Ry :2PP003: 2P* -19.947902358 Ry :2P 003: 2P -19.735331540 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520600 0.000000 14883.362812 14889.883411 :RTO002: 2 39.812863 0.000000 34991.543459 35031.356323 :RTO003: 3 46.725605 0.000000 5093.991499 5140.717105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741485 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803603 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687209 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777291 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803630 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687150 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000068 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DIS : CHARGE DISTANCE ( 0.0000818 for atom 1 spin 1) 0.0000361 :BIG check (qbig,qrms,qtot) 0.273D-04 0.367D-04 0.361D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.171061080927592E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19171 DISTAN 0.658D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.341D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.416D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.105D+00 0.200D+00 0.738D+00 0.105D+00 :DIRM : MEMORY 5/8 RESCALE 4.156 RED 0.846 PRED 0.862 NEXT 0.136 :INFO : DMIXM and Projections 0.105D+00 0.136D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.169D-04 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.476D-03 |PRATT|= 0.748D-04 ANGLE= 28.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777217 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687141 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72467426 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.891 0.000 0.000 -224.891 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.891 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.890894368 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.77939 *10**21 V / m**2 V20 TOT/SRF= 0.67497 -0.04380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38969 0.00000 0.00000 -0.38969 0.00000 0.00000 0.00000 -0.38969 0.00000 0.00000 -0.38969 0.00000 0.00000 0.00000 0.77939 0.00000 0.00000 0.77939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92736 *10**21 V / m**2 V20 TOT/SRF= -1.66915 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96368 0.00000 0.00000 0.96368 0.00000 0.00000 0.00000 0.96368 0.00000 0.00000 0.96368 0.00000 0.00000 0.00000 -1.92736 0.00000 0.00000 -1.92736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12500 *10**21 V / m**2 V20 TOT/SRF= -0.97428 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56250 0.00000 0.00000 0.56250 0.00000 0.00000 0.00000 0.56250 0.00000 0.00000 0.56250 0.00000 0.00000 0.00000 -1.12500 0.00000 0.00000 -1.12500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.566391981 0.000000000 0.000000000 -965.566391981 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197600E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197600E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481461E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481461E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948662E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948662E-02 :DEN : DENSITY INTEGRAL = -6463.76155775 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72007 -0.11837 -0.60171 v5,v5c,v5x -0.72007 -0.11837 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401589 -3.6401589 -3.6333813 -3.6333813 -3.6277789 :EIG00006: -3.6262881 -2.1735439 -2.1733935 -2.1729943 -2.1729943 :EIG00011: -2.1729259 -2.1729259 -2.1723789 -2.1723508 -2.1718706 :EIG00016: -2.1718091 -1.8278248 -0.6217999 -0.6100481 -0.6100481 :EIG00021: -0.4977718 -0.3871287 0.0138463 0.0575662 0.0908718 :EIG00026: 0.0908718 0.1033137 0.1876042 0.1876042 0.2279706 :EIG00031: 0.2508007 0.2596584 0.3045912 0.3358381 0.3358381 :EIG00036: 0.5063252 0.5571580 0.5571580 0.6214819 0.6780268 :EIG00041: 0.7196180 0.7768356 0.7860457 0.8964725 0.8964725 :EIG00046: 0.9782821 1.0164818 1.1124385 1.1124385 1.1410089 :EIG00051: 1.1766121 1.1766121 1.2379772 1.2586846 1.3678308 :EIG00056: 1.3678308 1.3715333 1.3807202 1.4343633 1.6628134 :EIG00061: 1.6969663 1.7314193 1.7445786 1.7445786 1.8019213 :EIG00066: 1.8019213 1.8131127 1.8489379 1.9446298 1.9446298 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41761 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2717 1.1737 1.2086 2.3949 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0820 0.3983 0.1102 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.854318 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769580 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.945369 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085509 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06048363 1 5 9.28391422 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29455566 0.02234878 0.00157439 0.00170692 0.01234666 0.02234878 1.21966283 0.00060266 0.00130196 0.00091910 0.00157439 0.00060266 1.19741855 -0.00151647 0.03251174 0.00170692 0.00130196 -0.00151647 1.18271771 0.03251261 0.01234666 0.00091910 0.03251174 0.03251261 1.16612888 :NCOR 6.06044537 2 5 9.28385138 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29453493 -0.02237486 0.00171500 -0.00157832 0.01234465 -0.02237486 1.21966640 -0.00129422 0.00060216 -0.00092274 0.00171500 -0.00129422 1.18238221 0.00151546 0.03252778 -0.00157832 0.00060216 0.00151546 1.19774331 -0.03251507 0.01234465 -0.00092274 0.03252778 -0.03251507 1.16611853 # Ratio to renormalize= 1.000000032875 rho-rho_expected=-0.000002202615 :SUM : SUM OF EIGENVALUES = -92.023046500 :XSUM : SUM OF EIGENVALUES = -92.027454522 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543918942 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981121280 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590252185 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.863785658 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.357491229 # Tr(Sigma*G)/2= 69.8391045887 # Tr(Sigma*G)/2-Phidc= -70.5183866405 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3904452935 # Tr(log(-Gimp))= -27.006248028 # Eimpurity= -94.219301411 69.8391045887 :XEORB -4.73261085322 :EORB -10.3660125488 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536211775 Ry :2S 001: 2S -59.469946456 Ry :2PP001: 2P* -51.171193047 Ry :2P 001: 2P -50.253851975 Ry :3S 001: 3S -6.129379520 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.434387472 0.000000000 0.000000000 740.434387472 :1S 002: 1S -860.276470149 Ry :2S 002: 2S -108.409508847 Ry :2PP002: 2P* -96.766004398 Ry :2P 002: 2P -94.078729097 Ry :3S 002: 3S -13.166635789 Ry :3PP002: 3P* -9.255625428 Ry :3P 002: 3P -8.886586368 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071004982 Ry :2S 003: 2S -25.192643966 Ry :2PP003: 2P* -19.947889358 Ry :2P 003: 2P -19.735318543 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520677 0.000000 14883.362453 14889.883130 :RTO002: 2 39.812941 0.000000 34991.543414 35031.356355 :RTO003: 3 46.725571 0.000000 5093.991495 5140.717065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7741478 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803624 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687223 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777217 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687141 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0000057 for atom 1 spin 1) 0.0000053 :BIG check (qbig,qrms,qtot) 0.189D-05 0.377D-05 0.531D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.422216160531747E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19169 DISTAN 0.168D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.408D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.387D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.211D+00 0.200D+00 0.126D+00 0.126D+00 :DIRM : MEMORY 6/8 RESCALE 3.873 RED 0.129 PRED 0.136 NEXT 0.797 :INFO : DMIXM and Projections 0.126D+00 0.797D+00 :DIRP : |BROYD|= 0.557D-05 |PRATT|= 0.481D-05 ANGLE= 10.6 DEGREES :DIRB : |BROYD|= 0.128D-04 |PRATT|= 0.114D-04 ANGLE= 27.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777205 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241176 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72467351 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.132 0.000 0.000 -225.132 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.132 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.132004509 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.77933 *10**21 V / m**2 V20 TOT/SRF= 0.67492 -0.04380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38966 0.00000 0.00000 -0.38966 0.00000 0.00000 0.00000 -0.38966 0.00000 0.00000 -0.38966 0.00000 0.00000 0.00000 0.77933 0.00000 0.00000 0.77933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92729 *10**21 V / m**2 V20 TOT/SRF= -1.66909 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96365 0.00000 0.00000 0.96365 0.00000 0.00000 0.00000 0.96365 0.00000 0.00000 0.96365 0.00000 0.00000 0.00000 -1.92729 0.00000 0.00000 -1.92729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12500 *10**21 V / m**2 V20 TOT/SRF= -0.97428 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56250 0.00000 0.00000 0.56250 0.00000 0.00000 0.00000 0.56250 0.00000 0.00000 0.56250 0.00000 0.00000 0.00000 -1.12500 0.00000 0.00000 -1.12500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.540844465 0.000000000 0.000000000 -965.540844465 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197610E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197610E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481475E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481475E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948659E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948659E-02 :DEN : DENSITY INTEGRAL = -6463.76161002 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72007 -0.11837 -0.60171 v5,v5c,v5x -0.72007 -0.11837 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6410 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 136 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 138 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401587 -3.6401587 -3.6333811 -3.6333811 -3.6277784 :EIG00006: -3.6262876 -2.1735429 -2.1733926 -2.1729934 -2.1729934 :EIG00011: -2.1729250 -2.1729250 -2.1723780 -2.1723498 -2.1718698 :EIG00016: -2.1718082 -1.8278257 -0.6218007 -0.6100490 -0.6100490 :EIG00021: -0.4977712 -0.3871281 0.0138465 0.0575664 0.0908723 :EIG00026: 0.0908723 0.1033139 0.1876047 0.1876047 0.2279711 :EIG00031: 0.2508009 0.2596586 0.3045913 0.3358385 0.3358385 :EIG00036: 0.5063253 0.5571584 0.5571584 0.6214820 0.6780265 :EIG00041: 0.7196182 0.7768360 0.7860454 0.8964724 0.8964724 :EIG00046: 0.9782822 1.0164811 1.1124383 1.1124383 1.1410088 :EIG00051: 1.1766121 1.1766121 1.2379772 1.2586843 1.3678309 :EIG00056: 1.3678309 1.3715333 1.3807205 1.4343637 1.6628136 :EIG00061: 1.6969665 1.7314189 1.7445788 1.7445788 1.8019213 :EIG00066: 1.8019213 1.8131126 1.8489378 1.9446298 1.9446298 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41775 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980635 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0481 0.0291 2.1340 4.3369 0.0000 1.2707 1.1726 1.2093 2.3955 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0821 0.3984 0.1102 5.9554 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.860392 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559910.0102 0.0092 0.5278 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5395 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.954790 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724159 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084621 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.05979700 1 5 9.26802876 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29356252 0.02244606 0.00160509 0.00170452 0.01232519 0.02244606 1.22036149 0.00062122 0.00131016 0.00092390 0.00160509 0.00062122 1.19758967 -0.00152668 0.03154985 0.00170452 0.00131016 -0.00152668 1.18323094 0.03226041 0.01232519 0.00092390 0.03154985 0.03226041 1.16505237 :NCOR 6.05976497 2 5 9.26797898 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29356150 -0.02251592 0.00170686 -0.00160236 0.01232383 -0.02251592 1.22036369 -0.00130270 0.00061389 -0.00092437 0.00170686 -0.00130270 1.18302032 0.00152133 0.03227065 -0.00160236 0.00061389 0.00152133 1.19778081 -0.03155879 0.01232383 -0.00092437 0.03227065 -0.03155879 1.16503864 # Ratio to renormalize= 1.000000032622 rho-rho_expected=-0.000002185648 :SUM : SUM OF EIGENVALUES = -92.022300715 :XSUM : SUM OF EIGENVALUES = -92.026736642 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.541787083 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.978930630 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.589593095 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864499518 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343718263 # Tr(Sigma*G)/2= 69.8201055362 # Tr(Sigma*G)/2-Phidc= -70.523612727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3915157272 # Tr(log(-Gimp))= -27.0104784419 # Eimpurity= -94.210081038 69.8201055362 :XEORB -4.73268952865 :EORB -10.3667807694 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536211326 Ry :2S 001: 2S -59.469946086 Ry :2PP001: 2P* -51.171192664 Ry :2P 001: 2P -50.253851593 Ry :3S 001: 3S -6.129379234 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.419551243 0.000000000 0.000000000 740.419551243 :1S 002: 1S -860.276469295 Ry :2S 002: 2S -108.409507991 Ry :2PP002: 2P* -96.766003546 Ry :2P 002: 2P -94.078728245 Ry :3S 002: 3S -13.166634853 Ry :3PP002: 3P* -9.255624495 Ry :3P 002: 3P -8.886585435 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071006472 Ry :2S 003: 2S -25.192645254 Ry :2PP003: 2P* -19.947890668 Ry :2P 003: 2P -19.735319852 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520732 0.000000 14883.362452 14889.883184 :RTO002: 2 39.813966 0.000000 34991.543415 35031.357381 :RTO003: 3 46.725703 0.000000 5093.991497 5140.717200 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7748523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9797328 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689775 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241592 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777205 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241176 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005645 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001669 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000219 :DIS : CHARGE DISTANCE ( 0.0005645 for atom 1 spin 1) 0.0002969 :BIG check (qbig,qrms,qtot) 0.188D-03 0.263D-03 0.297D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.134495515545350E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19169 DISTAN 0.476D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.310D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777380 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241187 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72472061 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.121 0.000 0.000 -225.121 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.121 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.121293222 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30401E+00 :EFG001: EFG = 0.77946 *10**21 V / m**2 V20 TOT/SRF= 0.67503 -0.04381 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38973 0.00000 0.00000 -0.38973 0.00000 0.00000 0.00000 -0.38973 0.00000 0.00000 -0.38973 0.00000 0.00000 0.00000 0.77946 0.00000 0.00000 0.77946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92752 *10**21 V / m**2 V20 TOT/SRF= -1.66928 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96376 0.00000 0.00000 0.96376 0.00000 0.00000 0.00000 0.96376 0.00000 0.00000 0.96376 0.00000 0.00000 0.00000 -1.92752 0.00000 0.00000 -1.92752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12497 *10**21 V / m**2 V20 TOT/SRF= -0.97425 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56248 0.00000 0.00000 0.56248 0.00000 0.00000 0.00000 0.56248 0.00000 0.00000 0.56248 0.00000 0.00000 0.00000 -1.12497 0.00000 0.00000 -1.12497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.748129940 0.000000000 0.000000000 -965.748129940 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197595E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197595E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481390E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481390E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948670E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948670E-02 :DEN : DENSITY INTEGRAL = -6463.76068443 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84059 -0.84059 :VZERO:v0,v0c,v0x -0.72007 -0.11836 -0.60171 v5,v5c,v5x -0.72007 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54044 -0.84059 -0.69985 v5,v5c,v5x -1.54044 -0.84059 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 135 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401822 -3.6401822 -3.6334046 -3.6334046 -3.6278022 :EIG00006: -3.6263114 -2.1735396 -2.1733893 -2.1729901 -2.1729901 :EIG00011: -2.1729217 -2.1729217 -2.1723746 -2.1723465 -2.1718664 :EIG00016: -2.1718048 -1.8278181 -0.6217939 -0.6100412 -0.6100412 :EIG00021: -0.4977747 -0.3871297 0.0138403 0.0575537 0.0908574 :EIG00026: 0.0908574 0.1032942 0.1875898 0.1875898 0.2279516 :EIG00031: 0.2507897 0.2596367 0.3045691 0.3358285 0.3358285 :EIG00036: 0.5063226 0.5571533 0.5571533 0.6214821 0.6780309 :EIG00041: 0.7196106 0.7768282 0.7860478 0.8964725 0.8964725 :EIG00046: 0.9782819 1.0164886 1.1124401 1.1124401 1.1410102 :EIG00051: 1.1766119 1.1766119 1.2379764 1.2586863 1.3678288 :EIG00056: 1.3678288 1.3715325 1.3807196 1.4343589 1.6628121 :EIG00061: 1.6969619 1.7314232 1.7445777 1.7445777 1.8019211 :EIG00066: 1.8019211 1.8131138 1.8489392 1.9446312 1.9446312 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41774 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980777 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0482 0.0291 2.1340 4.3369 0.0000 1.2707 1.1727 1.2093 2.3956 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0821 0.3984 0.1102 5.9555 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.860041 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5278 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5394 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.954237 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084558 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.05992688 1 5 9.26822883 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29358224 0.02244613 0.00160583 0.00170769 0.01232375 0.02244613 1.22037366 0.00062125 0.00131030 0.00092388 0.00160583 0.00062125 1.19762575 -0.00152690 0.03155236 0.00170769 0.00131030 -0.00152690 1.18326662 0.03225801 0.01232375 0.00092388 0.03155236 0.03225801 1.16507860 :NCOR 6.05989485 2 5 9.26817904 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29358122 -0.02251599 0.00171003 -0.00160310 0.01232239 -0.02251599 1.22037587 -0.00130283 0.00061392 -0.00092435 0.00171003 -0.00130283 1.18305608 0.00152155 0.03226824 -0.00160310 0.00061392 0.00152155 1.19781682 -0.03156129 0.01232239 -0.00092435 0.03226824 -0.03156129 1.16506487 # Ratio to renormalize= 1.000000032354 rho-rho_expected=-0.000002167731 :SUM : SUM OF EIGENVALUES = -92.022791518 :XSUM : SUM OF EIGENVALUES = -92.027227652 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542184751 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979347504 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590064899 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864965003 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343718263 # Tr(Sigma*G)/2= 69.8201055362 # Tr(Sigma*G)/2-Phidc= -70.523612727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3915157272 # Tr(log(-Gimp))= -27.0104784419 # Eimpurity= -94.210081038 69.8201055362 :XEORB -4.73268952865 :EORB -10.3667807694 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536242379 Ry :2S 001: 2S -59.469976560 Ry :2PP001: 2P* -51.171223306 Ry :2P 001: 2P -50.253882219 Ry :3S 001: 3S -6.129403423 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.536899561 0.000000000 0.000000000 740.536899561 :1S 002: 1S -860.276464570 Ry :2S 002: 2S -108.409503739 Ry :2PP002: 2P* -96.765999223 Ry :2P 002: 2P -94.078723931 Ry :3S 002: 3S -13.166631329 Ry :3PP002: 3P* -9.255620991 Ry :3P 002: 3P -8.886581948 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070998478 Ry :2S 003: 2S -25.192637361 Ry :2PP003: 2P* -19.947882764 Ry :2P 003: 2P -19.735311948 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520798 0.000000 14883.362597 14889.883394 :RTO002: 2 39.813900 0.000000 34991.543386 35031.357286 :RTO003: 3 46.725663 0.000000 5093.991496 5140.717159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7746882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9798748 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689229 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777380 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241187 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003745 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001274 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000149 :DIS : CHARGE DISTANCE ( 0.0003745 for atom 1 spin 1) 0.0002037 :BIG check (qbig,qrms,qtot) 0.125D-03 0.177D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.962557146326555E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19170 DISTAN 0.423D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.261D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.468D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.296D-01 0.200D+00 0.128D+00 0.296D-01 :DIRM : MEMORY 1/8 RESCALE 4.676 RED 0.844 PRED 1.000 NEXT 0.783 :INFO : DMIXM and Projections 0.296D-01 0.783D+00 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.344D-04 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.466D-03 |PRATT|= 0.160D-03 ANGLE= 1.5 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777815 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687387 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241212 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72477335 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.211 0.000 0.000 -225.211 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.211 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.211230379 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30398E+00 :EFG001: EFG = 0.77989 *10**21 V / m**2 V20 TOT/SRF= 0.67540 -0.04383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.38994 0.00000 0.00000 -0.38994 0.00000 0.00000 0.00000 -0.38994 0.00000 0.00000 -0.38994 0.00000 0.00000 0.00000 0.77989 0.00000 0.00000 0.77989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92823 *10**21 V / m**2 V20 TOT/SRF= -1.66990 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96412 0.00000 0.00000 0.96412 0.00000 0.00000 0.00000 0.96412 0.00000 0.00000 0.96412 0.00000 0.00000 0.00000 -1.92823 0.00000 0.00000 -1.92823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36255E+00 :EFG003: EFG = -1.12487 *10**21 V / m**2 V20 TOT/SRF= -0.97417 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56244 0.00000 0.00000 0.56244 0.00000 0.00000 0.00000 0.56244 0.00000 0.00000 0.56244 0.00000 0.00000 0.00000 -1.12487 0.00000 0.00000 -1.12487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.298536915 0.000000000 0.000000000 -966.298536915 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197537E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197537E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481123E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481123E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948700E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948700E-02 :DEN : DENSITY INTEGRAL = -6463.75853776 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11833 -0.11833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72004 -0.11833 -0.60171 v5,v5c,v5x -0.72004 -0.11833 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402387 -3.6402387 -3.6334613 -3.6334613 -3.6278597 :EIG00006: -3.6263690 -2.1735313 -2.1733810 -2.1729817 -2.1729817 :EIG00011: -2.1729133 -2.1729133 -2.1723663 -2.1723381 -2.1718579 :EIG00016: -2.1717964 -1.8277986 -0.6217765 -0.6100212 -0.6100212 :EIG00021: -0.4977837 -0.3871337 0.0138249 0.0575223 0.0908210 :EIG00026: 0.0908210 0.1032462 0.1875534 0.1875534 0.2279042 :EIG00031: 0.2507628 0.2595836 0.3045155 0.3358040 0.3358040 :EIG00036: 0.5063160 0.5571415 0.5571415 0.6214822 0.6780424 :EIG00041: 0.7195919 0.7768089 0.7860542 0.8964730 0.8964730 :EIG00046: 0.9782816 1.0165083 1.1124446 1.1124446 1.1410140 :EIG00051: 1.1766114 1.1766114 1.2379746 1.2586916 1.3678239 :EIG00056: 1.3678239 1.3715306 1.3807173 1.4343474 1.6628083 :EIG00061: 1.6969500 1.7314346 1.7445752 1.7445752 1.8019206 :EIG00066: 1.8019206 1.8131171 1.8489429 1.9446349 1.9446349 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41769 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981122 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0486 0.0291 2.1340 4.3369 0.0000 1.2708 1.1727 1.2093 2.3957 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9558 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.859049 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5393 0.1152 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.952881 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724122 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084395 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06024113 1 5 9.26871291 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29363135 0.02244621 0.00160766 0.00171544 0.01232023 0.02244621 1.22040109 0.00062132 0.00131062 0.00092383 0.00160766 0.00062132 1.19771342 -0.00152743 0.03155856 0.00171544 0.00131062 -0.00152743 1.18335344 0.03225211 0.01232023 0.00092383 0.03155856 0.03225211 1.16514182 :NCOR 6.06020909 2 5 9.26866309 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29363031 -0.02251609 0.00171779 -0.00160493 0.01231886 -0.02251609 1.22040330 -0.00130315 0.00061399 -0.00092431 0.00171779 -0.00130315 1.18314308 0.00152209 0.03226234 -0.00160493 0.00061399 0.00152209 1.19790431 -0.03156747 0.01231886 -0.00092431 0.03226234 -0.03156747 1.16512809 # Ratio to renormalize= 1.000000032629 rho-rho_expected=-0.000002186149 :SUM : SUM OF EIGENVALUES = -92.023972470 :XSUM : SUM OF EIGENVALUES = -92.028409100 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543137110 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980350348 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591195861 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.866083502 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343718263 # Tr(Sigma*G)/2= 69.8201055362 # Tr(Sigma*G)/2-Phidc= -70.523612727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3915157272 # Tr(log(-Gimp))= -27.0104784419 # Eimpurity= -94.210081038 69.8201055362 :XEORB -4.73268952865 :EORB -10.3667807694 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536313720 Ry :2S 001: 2S -59.470047246 Ry :2PP001: 2P* -51.171294260 Ry :2P 001: 2P -50.253953145 Ry :3S 001: 3S -6.129461633 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.850786811 0.000000000 0.000000000 740.850786811 :1S 002: 1S -860.276452909 Ry :2S 002: 2S -108.409493264 Ry :2PP002: 2P* -96.765988574 Ry :2P 002: 2P -94.078713306 Ry :3S 002: 3S -13.166622534 Ry :3PP002: 3P* -9.255612241 Ry :3P 002: 3P -8.886573240 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070978124 Ry :2S 003: 2S -25.192617200 Ry :2PP003: 2P* -19.947862580 Ry :2P 003: 2P -19.735291765 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520969 0.000000 14883.362892 14889.883861 :RTO002: 2 39.813741 0.000000 34991.543317 35031.357057 :RTO003: 3 46.725563 0.000000 5093.991493 5140.717056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802204 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687899 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777815 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687387 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241212 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001596 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000349 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000049 :DIS : CHARGE DISTANCE ( 0.0001596 for atom 1 spin 1) 0.0000788 :BIG check (qbig,qrms,qtot) 0.532D-04 0.731D-04 0.788D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.913122823738597E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19172 DISTAN 0.313D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.198D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.467D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.390D-01 0.200D+00 0.113D+00 0.390D-01 :DIRM : MEMORY 2/8 RESCALE 4.675 RED 0.759 PRED 0.783 NEXT 0.886 :INFO : DMIXM and Projections 0.390D-01 0.886D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.336D-04 ANGLE= 1.3 DEGREES :DIRB : |BROYD|= 0.560D-03 |PRATT|= 0.160D-03 ANGLE= 1.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802998 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687449 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72490169 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.448 0.000 0.000 -225.448 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.448 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.447750104 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30397E+00 :EFG001: EFG = 0.78038 *10**21 V / m**2 V20 TOT/SRF= 0.67583 -0.04385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39019 0.00000 0.00000 -0.39019 0.00000 0.00000 0.00000 -0.39019 0.00000 0.00000 -0.39019 0.00000 0.00000 0.00000 0.78038 0.00000 0.00000 0.78038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.92906 *10**21 V / m**2 V20 TOT/SRF= -1.67062 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96453 0.00000 0.00000 0.96453 0.00000 0.00000 0.00000 0.96453 0.00000 0.00000 0.96453 0.00000 0.00000 0.00000 -1.92906 0.00000 0.00000 -1.92906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36255E+00 :EFG003: EFG = -1.12472 *10**21 V / m**2 V20 TOT/SRF= -0.97404 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56236 0.00000 0.00000 0.56236 0.00000 0.00000 0.00000 0.56236 0.00000 0.00000 0.56236 0.00000 0.00000 0.00000 -1.12472 0.00000 0.00000 -1.12472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.534935251 0.000000000 0.000000000 -966.534935251 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197428E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197428E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480822E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480822E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948724E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948724E-02 :DEN : DENSITY INTEGRAL = -6463.75884056 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11833 -0.11833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72004 -0.11833 -0.60171 v5,v5c,v5x -0.72004 -0.11833 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 139 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402401 -3.6402401 -3.6334626 -3.6334626 -3.6278633 :EIG00006: -3.6263726 -2.1735297 -2.1733793 -2.1729801 -2.1729801 :EIG00011: -2.1729117 -2.1729117 -2.1723647 -2.1723365 -2.1718563 :EIG00016: -2.1717947 -1.8277927 -0.6217712 -0.6100151 -0.6100151 :EIG00021: -0.4977871 -0.3871351 0.0138227 0.0575186 0.0908173 :EIG00026: 0.0908173 0.1032423 0.1875500 0.1875500 0.2279002 :EIG00031: 0.2507620 0.2595804 0.3045137 0.3358008 0.3358008 :EIG00036: 0.5063163 0.5571423 0.5571423 0.6214823 0.6780465 :EIG00041: 0.7195893 0.7768054 0.7860572 0.8964735 0.8964735 :EIG00046: 0.9782823 1.0165147 1.1124465 1.1124465 1.1410154 :EIG00051: 1.1766115 1.1766115 1.2379744 1.2586934 1.3678236 :EIG00056: 1.3678236 1.3715312 1.3807166 1.4343462 1.6628073 :EIG00061: 1.6969463 1.7314388 1.7445750 1.7445750 1.8019207 :EIG00066: 1.8019207 1.8131188 1.8489447 1.9446365 1.9446365 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41769 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981149 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0486 0.0291 2.1340 4.3369 0.0000 1.2708 1.1727 1.2093 2.3958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9558 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.858350 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769635 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.952755 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084334 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06025732 1 5 9.26873785 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29364038 0.02244588 0.00160787 0.00171616 0.01231979 0.02244588 1.22039331 0.00062134 0.00131065 0.00092380 0.00160787 0.00062134 1.19771959 -0.00152755 0.03155951 0.00171616 0.00131065 -0.00152755 1.18336003 0.03225152 0.01231979 0.00092380 0.03155951 0.03225152 1.16514400 :NCOR 6.06022527 2 5 9.26868803 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29363934 -0.02251576 0.00171851 -0.00160515 0.01231842 -0.02251576 1.22039552 -0.00130319 0.00061401 -0.00092428 0.00171851 -0.00130319 1.18314968 0.00152220 0.03226174 -0.00160515 0.00061401 0.00152220 1.19791046 -0.03156842 0.01231842 -0.00092428 0.03226174 -0.03156842 1.16513027 # Ratio to renormalize= 1.000000032402 rho-rho_expected=-0.000002170916 :SUM : SUM OF EIGENVALUES = -92.024001036 :XSUM : SUM OF EIGENVALUES = -92.028437790 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543139919 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980373265 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591204443 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.866103684 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343718263 # Tr(Sigma*G)/2= 69.8201055362 # Tr(Sigma*G)/2-Phidc= -70.523612727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3915157272 # Tr(log(-Gimp))= -27.0104784419 # Eimpurity= -94.210081038 69.8201055362 :XEORB -4.73268952865 :EORB -10.3667807694 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536300674 Ry :2S 001: 2S -59.470037403 Ry :2PP001: 2P* -51.171283830 Ry :2P 001: 2P -50.253942770 Ry :3S 001: 3S -6.129463179 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.995501686 0.000000000 0.000000000 740.995501686 :1S 002: 1S -860.276451235 Ry :2S 002: 2S -108.409491835 Ry :2PP002: 2P* -96.765987131 Ry :2P 002: 2P -94.078711865 Ry :3S 002: 3S -13.166620785 Ry :3PP002: 3P* -9.255610499 Ry :3P 002: 3P -8.886571495 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070972891 Ry :2S 003: 2S -25.192611730 Ry :2PP003: 2P* -19.947857137 Ry :2P 003: 2P -19.735286321 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521034 0.000000 14883.362661 14889.883695 :RTO002: 2 39.813730 0.000000 34991.543318 35031.357048 :RTO003: 3 46.725549 0.000000 5093.991496 5140.717045 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742639 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802473 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687780 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241177 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802998 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687449 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001223 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000055 :DIS : CHARGE DISTANCE ( 0.0001223 for atom 1 spin 1) 0.0000598 :BIG check (qbig,qrms,qtot) 0.408D-04 0.558D-04 0.598D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.473197348872538E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19173 DISTAN 0.263D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.168D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.468D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.460D-01 0.200D+00 0.300D+00 0.460D-01 :DIRM : MEMORY 3/8 RESCALE 4.680 RED 0.848 PRED 0.886 NEXT 0.333 :INFO : DMIXM and Projections 0.460D-01 0.333D+00 :DIRP : |BROYD|= 0.577D-03 |PRATT|= 0.333D-04 ANGLE= 2.2 DEGREES :DIRB : |BROYD|= 0.279D-02 |PRATT|= 0.160D-03 ANGLE= 2.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802571 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687722 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241195 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72491126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.539 0.000 0.000 -225.539 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.539 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.539433565 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30393E+00 :EFG001: EFG = 0.78268 *10**21 V / m**2 V20 TOT/SRF= 0.67782 -0.04391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39134 0.00000 0.00000 -0.39134 0.00000 0.00000 0.00000 -0.39134 0.00000 0.00000 -0.39134 0.00000 0.00000 0.00000 0.78268 0.00000 0.00000 0.78268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93317 *10**21 V / m**2 V20 TOT/SRF= -1.67418 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96659 0.00000 0.00000 0.96659 0.00000 0.00000 0.00000 0.96659 0.00000 0.00000 0.96659 0.00000 0.00000 0.00000 -1.93317 0.00000 0.00000 -1.93317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36258E+00 :EFG003: EFG = -1.12396 *10**21 V / m**2 V20 TOT/SRF= -0.97338 -0.03387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56198 0.00000 0.00000 0.56198 0.00000 0.00000 0.00000 0.56198 0.00000 0.00000 0.56198 0.00000 0.00000 0.00000 -1.12396 0.00000 0.00000 -1.12396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 967.505958801 0.000000000 0.000000000 -967.505958801 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196866E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196866E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479309E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479309E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948840E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948840E-02 :DEN : DENSITY INTEGRAL = -6463.76068956 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11830 -0.11830 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72001 -0.11830 -0.60171 v5,v5c,v5x -0.72001 -0.11830 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 129 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6527 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 147 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402359 -3.6402359 -3.6334581 -3.6334581 -3.6278701 :EIG00006: -3.6263793 -2.1735227 -2.1733724 -2.1729731 -2.1729731 :EIG00011: -2.1729047 -2.1729047 -2.1723576 -2.1723294 -2.1718491 :EIG00016: -2.1717875 -1.8277698 -0.6217506 -0.6099910 -0.6099910 :EIG00021: -0.4978010 -0.3871405 0.0138149 0.0575069 0.0908069 :EIG00026: 0.0908069 0.1032330 0.1875407 0.1875407 0.2278897 :EIG00031: 0.2507633 0.2595755 0.3045156 0.3357910 0.3357910 :EIG00036: 0.5063191 0.5571484 0.5571484 0.6214828 0.6780633 :EIG00041: 0.7195812 0.7767926 0.7860699 0.8964756 0.8964756 :EIG00046: 0.9782854 1.0165401 1.1124543 1.1124543 1.1410214 :EIG00051: 1.1766125 1.1766125 1.2379739 1.2587003 1.3678234 :EIG00056: 1.3678234 1.3715344 1.3807143 1.4343432 1.6628037 :EIG00061: 1.6969312 1.7314557 1.7445746 1.7445746 1.8019211 :EIG00066: 1.8019211 1.8131262 1.8489527 1.9446433 1.9446433 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41769 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0486 0.0291 2.1340 4.3369 0.0000 1.2708 1.1727 1.2093 2.3958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9559 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.855023 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1142 0.1029 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.952476 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724103 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1133 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084094 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06027802 1 5 9.26876963 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29367703 0.02244420 0.00160847 0.00171790 0.01231840 0.02244420 1.22035011 0.00062144 0.00131077 0.00092367 0.00160847 0.00062144 1.19773299 -0.00152810 0.03156283 0.00171790 0.00131077 -0.00152810 1.18337559 0.03224986 0.01231840 0.00092367 0.03156283 0.03224986 1.16514230 :NCOR 6.06024597 2 5 9.26871981 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29367598 -0.02251409 0.00172025 -0.00160575 0.01231703 -0.02251409 1.22035232 -0.00130330 0.00061411 -0.00092415 0.00172025 -0.00130330 1.18316527 0.00152275 0.03226008 -0.00160575 0.00061411 0.00152275 1.19792384 -0.03157173 0.01231703 -0.00092415 0.03226008 -0.03157173 1.16512856 # Ratio to renormalize= 1.000000032622 rho-rho_expected=-0.000002185685 :SUM : SUM OF EIGENVALUES = -92.023904539 :XSUM : SUM OF EIGENVALUES = -92.028341741 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542963135 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980281525 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591023351 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865978666 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343718263 # Tr(Sigma*G)/2= 69.8201055362 # Tr(Sigma*G)/2-Phidc= -70.523612727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3915157272 # Tr(log(-Gimp))= -27.0104784419 # Eimpurity= -94.210081038 69.8201055362 :XEORB -4.73268952865 :EORB -10.3667807694 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536226026 Ry :2S 001: 2S -59.469977816 Ry :2PP001: 2P* -51.171221436 Ry :2P 001: 2P -50.253880640 Ry :3S 001: 3S -6.129459796 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.601266859 0.000000000 0.000000000 741.601266859 :1S 002: 1S -860.276444893 Ry :2S 002: 2S -108.409486445 Ry :2PP002: 2P* -96.765981714 Ry :2P 002: 2P -94.078706453 Ry :3S 002: 3S -13.166613327 Ry :3PP002: 3P* -9.255603065 Ry :3P 002: 3P -8.886564033 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070953648 Ry :2S 003: 2S -25.192591201 Ry :2PP003: 2P* -19.947836752 Ry :2P 003: 2P -19.735265927 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521310 0.000000 14883.361515 14889.882825 :RTO002: 2 39.813689 0.000000 34991.543342 35031.357031 :RTO003: 3 46.725507 0.000000 5093.991513 5140.717020 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742145 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803125 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802571 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687722 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241195 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001175 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000188 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000080 :DIS : CHARGE DISTANCE ( 0.0001175 for atom 1 spin 1) 0.0000561 :BIG check (qbig,qrms,qtot) 0.392D-04 0.533D-04 0.561D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.707754654047912E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.107D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.521D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.455D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.920D-01 0.200D+00 0.108D+00 0.920D-01 :DIRM : MEMORY 4/8 RESCALE 4.546 RED 0.314 PRED 0.333 NEXT 0.923 :INFO : DMIXM and Projections 0.920D-01 0.923D+00 :DIRP : |BROYD|= 0.353D-04 |PRATT|= 0.262D-04 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.101D-03 ANGLE= 26.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802614 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687701 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72493362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.905 0.000 0.000 -225.905 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.905 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.904691942 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30394E+00 :EFG001: EFG = 0.78242 *10**21 V / m**2 V20 TOT/SRF= 0.67760 -0.04391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39121 0.00000 0.00000 -0.39121 0.00000 0.00000 0.00000 -0.39121 0.00000 0.00000 -0.39121 0.00000 0.00000 0.00000 0.78242 0.00000 0.00000 0.78242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93336 *10**21 V / m**2 V20 TOT/SRF= -1.67434 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96668 0.00000 0.00000 0.96668 0.00000 0.00000 0.00000 0.96668 0.00000 0.00000 0.96668 0.00000 0.00000 0.00000 -1.93336 0.00000 0.00000 -1.93336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36257E+00 :EFG003: EFG = -1.12390 *10**21 V / m**2 V20 TOT/SRF= -0.97333 -0.03388 V22 TOT/SRF= 0.00000 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 -1.12390 0.00000 0.00000 -1.12390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 967.239393218 0.000000000 0.000000000 -967.239393218 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196802E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196802E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479202E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479202E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948836E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948836E-02 :DEN : DENSITY INTEGRAL = -6463.76075434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11831 -0.11831 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84060 -0.84060 :VZERO:v0,v0c,v0x -0.72001 -0.11831 -0.60171 v5,v5c,v5x -0.72001 -0.11831 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84060 -0.69985 v5,v5c,v5x -1.54045 -0.84060 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 125 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 127 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6527 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402297 -3.6402297 -3.6334519 -3.6334519 -3.6278641 :EIG00006: -3.6263733 -2.1735228 -2.1733725 -2.1729732 -2.1729732 :EIG00011: -2.1729048 -2.1729048 -2.1723577 -2.1723295 -2.1718492 :EIG00016: -2.1717876 -1.8277771 -0.6217569 -0.6099986 -0.6099986 :EIG00021: -0.4977970 -0.3871383 0.0138173 0.0575121 0.0908128 :EIG00026: 0.0908128 0.1032404 0.1875465 0.1875465 0.2278955 :EIG00031: 0.2507654 0.2595821 0.3045224 0.3357957 0.3357957 :EIG00036: 0.5063197 0.5571497 0.5571497 0.6214833 0.6780591 :EIG00041: 0.7195850 0.7767966 0.7860671 0.8964750 0.8964750 :EIG00046: 0.9782848 1.0165329 1.1124525 1.1124525 1.1410201 :EIG00051: 1.1766124 1.1766124 1.2379739 1.2586979 1.3678243 :EIG00056: 1.3678243 1.3715341 1.3807163 1.4343463 1.6628057 :EIG00061: 1.6969348 1.7314510 1.7445755 1.7445755 1.8019212 :EIG00066: 1.8019212 1.8131250 1.8489512 1.9446421 1.9446421 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41769 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0486 0.0291 2.1340 4.3369 0.0000 1.2708 1.1727 1.2093 2.3958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9558 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.855095 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769617 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1142 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.952803 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1133 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084172 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06024560 1 5 9.26871944 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29367368 0.02244421 0.00160801 0.00171639 0.01231905 0.02244421 1.22034918 0.00062139 0.00131073 0.00092369 0.00160801 0.00062139 1.19772262 -0.00152815 0.03156164 0.00171639 0.00131073 -0.00152815 1.18336507 0.03225085 0.01231905 0.00092369 0.03156164 0.03225085 1.16513505 :NCOR 6.06021355 2 5 9.26866962 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29367264 -0.02251409 0.00171874 -0.00160529 0.01231769 -0.02251409 1.22035139 -0.00130326 0.00061406 -0.00092417 0.00171874 -0.00130326 1.18315473 0.00152280 0.03226107 -0.00160529 0.00061406 0.00152280 1.19791349 -0.03157054 0.01231769 -0.00092417 0.03226107 -0.03157054 1.16512131 # Ratio to renormalize= 1.000000032347 rho-rho_expected=-0.000002167261 :SUM : SUM OF EIGENVALUES = -92.023758553 :XSUM : SUM OF EIGENVALUES = -92.028195640 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542850116 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980151743 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590894013 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865842053 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343718263 # Tr(Sigma*G)/2= 69.8201055362 # Tr(Sigma*G)/2-Phidc= -70.523612727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3915157272 # Tr(log(-Gimp))= -27.0104784419 # Eimpurity= -94.210081038 69.8201055362 :XEORB -4.73268952865 :EORB -10.3667807694 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536227171 Ry :2S 001: 2S -59.469976841 Ry :2PP001: 2P* -51.171220805 Ry :2P 001: 2P -50.253879978 Ry :3S 001: 3S -6.129453873 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.454546402 0.000000000 0.000000000 741.454546402 :1S 002: 1S -860.276445793 Ry :2S 002: 2S -108.409487130 Ry :2PP002: 2P* -96.765982435 Ry :2P 002: 2P -94.078707169 Ry :3S 002: 3S -13.166613532 Ry :3PP002: 3P* -9.255603259 Ry :3P 002: 3P -8.886564215 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070961618 Ry :2S 003: 2S -25.192599052 Ry :2PP003: 2P* -19.947844618 Ry :2P 003: 2P -19.735273792 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521258 0.000000 14883.361622 14889.882879 :RTO002: 2 39.813675 0.000000 34991.543359 35031.357034 :RTO003: 3 46.725534 0.000000 5093.991515 5140.717048 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241093 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802614 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687701 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000074 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000039 :DIS : CHARGE DISTANCE ( 0.0001261 for atom 1 spin 1) 0.0000542 :BIG check (qbig,qrms,qtot) 0.420D-04 0.565D-04 0.542D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.843001839148822E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.753D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.478D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.457D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.102D+00 0.200D+00 0.728D+00 0.102D+00 :DIRM : MEMORY 5/8 RESCALE 4.567 RED 0.903 PRED 0.923 NEXT 0.137 :INFO : DMIXM and Projections 0.102D+00 0.137D+00 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.206D-04 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.560D-03 |PRATT|= 0.101D-03 ANGLE= 28.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802621 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687678 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72491842 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.785 0.000 0.000 -225.785 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.785 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.784846816 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30396E+00 :EFG001: EFG = 0.78143 *10**21 V / m**2 V20 TOT/SRF= 0.67674 -0.04389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39071 0.00000 0.00000 -0.39071 0.00000 0.00000 0.00000 -0.39071 0.00000 0.00000 -0.39071 0.00000 0.00000 0.00000 0.78143 0.00000 0.00000 0.78143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.93418 *10**21 V / m**2 V20 TOT/SRF= -1.67505 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96709 0.00000 0.00000 0.96709 0.00000 0.00000 0.00000 0.96709 0.00000 0.00000 0.96709 0.00000 0.00000 0.00000 -1.93418 0.00000 0.00000 -1.93418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36256E+00 :EFG003: EFG = -1.12370 *10**21 V / m**2 V20 TOT/SRF= -0.97315 -0.03389 V22 TOT/SRF= 0.00000 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 -1.12370 0.00000 0.00000 -1.12370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.549344379 0.000000000 0.000000000 -966.549344379 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196579E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196579E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478788E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478788E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948831E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948831E-02 :DEN : DENSITY INTEGRAL = -6463.75995748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11833 -0.11833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72003 -0.11833 -0.60171 v5,v5c,v5x -0.72003 -0.11833 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 145 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402328 -3.6402328 -3.6334552 -3.6334552 -3.6278669 :EIG00006: -3.6263761 -2.1735211 -2.1733708 -2.1729713 -2.1729713 :EIG00011: -2.1729029 -2.1729029 -2.1723560 -2.1723278 -2.1718473 :EIG00016: -2.1717857 -1.8277939 -0.6217713 -0.6100158 -0.6100158 :EIG00021: -0.4977874 -0.3871326 0.0138191 0.0575167 0.0908176 :EIG00026: 0.0908176 0.1032456 0.1875509 0.1875509 0.2278962 :EIG00031: 0.2507614 0.2595824 0.3045224 0.3358018 0.3358018 :EIG00036: 0.5063188 0.5571486 0.5571486 0.6214847 0.6780495 :EIG00041: 0.7195903 0.7768023 0.7860600 0.8964731 0.8964731 :EIG00046: 0.9782827 1.0165162 1.1124479 1.1124479 1.1410167 :EIG00051: 1.1766119 1.1766119 1.2379730 1.2586921 1.3678253 :EIG00056: 1.3678253 1.3715320 1.3807216 1.4343516 1.6628108 :EIG00061: 1.6969426 1.7314396 1.7445776 1.7445776 1.8019210 :EIG00066: 1.8019210 1.8131220 1.8489474 1.9446395 1.9446395 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41769 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0486 0.0291 2.1340 4.3369 0.0000 1.2708 1.1727 1.2093 2.3958 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9558 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.855249 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769616 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1142 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.953310 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084368 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06026419 1 5 9.26874733 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29367933 0.02244438 0.00160728 0.00171464 0.01231983 0.02244438 1.22036008 0.00062127 0.00131072 0.00092376 0.00160728 0.00062127 1.19772235 -0.00152848 0.03156009 0.00171464 0.00131072 -0.00152848 1.18336399 0.03225170 0.01231983 0.00092376 0.03156009 0.03225170 1.16513844 :NCOR 6.06023213 2 5 9.26869749 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29367828 -0.02251426 0.00171698 -0.00160456 0.01231846 -0.02251426 1.22036229 -0.00130326 0.00061394 -0.00092423 0.00171698 -0.00130326 1.18315365 0.00152313 0.03226192 -0.00160456 0.00061394 0.00152313 1.19791321 -0.03156899 0.01231846 -0.00092423 0.03226192 -0.03156899 1.16512470 # Ratio to renormalize= 1.000000032621 rho-rho_expected=-0.000002185584 :SUM : SUM OF EIGENVALUES = -92.023780292 :XSUM : SUM OF EIGENVALUES = -92.028217152 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542892239 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980155138 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590954254 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865870918 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.343718263 # Tr(Sigma*G)/2= 69.8201055362 # Tr(Sigma*G)/2-Phidc= -70.523612727 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3915157272 # Tr(log(-Gimp))= -27.0104784419 # Eimpurity= -94.210081038 69.8201055362 :XEORB -4.73268952865 :EORB -10.3667807694 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536264234 Ry :2S 001: 2S -59.470005646 Ry :2PP001: 2P* -51.171251030 Ry :2P 001: 2P -50.253910071 Ry :3S 001: 3S -6.129458241 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.076735894 0.000000000 0.000000000 741.076735894 :1S 002: 1S -860.276445238 Ry :2S 002: 2S -108.409486285 Ry :2PP002: 2P* -96.765981640 Ry :2P 002: 2P -94.078706367 Ry :3S 002: 3S -13.166611915 Ry :3PP002: 3P* -9.255601619 Ry :3P 002: 3P -8.886562552 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070979063 Ry :2S 003: 2S -25.192616518 Ry :2PP003: 2P* -19.947862085 Ry :2P 003: 2P -19.735291258 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521141 0.000000 14883.362154 14889.883295 :RTO002: 2 39.813579 0.000000 34991.543388 35031.356967 :RTO003: 3 46.725578 0.000000 5093.991515 5140.717092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742623 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802671 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687587 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241182 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802621 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687678 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241138 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000076 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000061 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000065 :DIS : CHARGE DISTANCE ( 0.0000076 for atom 1 spin 1) 0.0000067 :BIG check (qbig,qrms,qtot) 0.252D-05 0.479D-05 0.674D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.936034778659992E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.197D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.569D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.425D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.200D+00 0.200D+00 0.121D+00 0.121D+00 :DIRM : MEMORY 6/8 RESCALE 4.249 RED 0.127 PRED 0.137 NEXT 0.829 :INFO : DMIXM and Projections 0.121D+00 0.829D+00 :DIRP : |BROYD|= 0.671D-05 |PRATT|= 0.592D-05 ANGLE= 8.6 DEGREES :DIRB : |BROYD|= 0.168D-04 |PRATT|= 0.151D-04 ANGLE= 24.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778273 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687666 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72491898 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.473 0.000 0.000 -225.473 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.473 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.472608485 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30396E+00 :EFG001: EFG = 0.78120 *10**21 V / m**2 V20 TOT/SRF= 0.67654 -0.04389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39060 0.00000 0.00000 -0.39060 0.00000 0.00000 0.00000 -0.39060 0.00000 0.00000 -0.39060 0.00000 0.00000 0.00000 0.78120 0.00000 0.00000 0.78120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.93427 *10**21 V / m**2 V20 TOT/SRF= -1.67513 0.00579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96714 0.00000 0.00000 0.96714 0.00000 0.00000 0.00000 0.96714 0.00000 0.00000 0.96714 0.00000 0.00000 0.00000 -1.93427 0.00000 0.00000 -1.93427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36256E+00 :EFG003: EFG = -1.12371 *10**21 V / m**2 V20 TOT/SRF= -0.97316 -0.03389 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.574510092 0.000000000 0.000000000 -966.574510092 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196569E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196569E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478773E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478773E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948834E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948834E-02 :DEN : DENSITY INTEGRAL = -6463.75990159 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11833 -0.11833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72003 -0.11833 -0.60171 v5,v5c,v5x -0.72003 -0.11833 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69985 v5,v5c,v5x -1.54045 -0.84061 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402334 -3.6402334 -3.6334557 -3.6334557 -3.6278668 :EIG00006: -3.6263760 -2.1735221 -2.1733718 -2.1729722 -2.1729722 :EIG00011: -2.1729038 -2.1729038 -2.1723570 -2.1723288 -2.1718482 :EIG00016: -2.1717866 -1.8277928 -0.6217704 -0.6100147 -0.6100147 :EIG00021: -0.4977880 -0.3871332 0.0138189 0.0575162 0.0908173 :EIG00026: 0.0908173 0.1032449 0.1875505 0.1875505 0.2278960 :EIG00031: 0.2507614 0.2595817 0.3045217 0.3358013 0.3358013 :EIG00036: 0.5063185 0.5571483 0.5571483 0.6214846 0.6780499 :EIG00041: 0.7195899 0.7768020 0.7860604 0.8964732 0.8964732 :EIG00046: 0.9782829 1.0165171 1.1124481 1.1124481 1.1410168 :EIG00051: 1.1766119 1.1766119 1.2379730 1.2586924 1.3678252 :EIG00056: 1.3678252 1.3715320 1.3807212 1.4343511 1.6628106 :EIG00061: 1.6969425 1.7314403 1.7445775 1.7445775 1.8019210 :EIG00066: 1.8019210 1.8131220 1.8489475 1.9446394 1.9446394 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41758 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981635 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0491 0.0291 2.1339 4.3369 0.0000 1.2712 1.1740 1.2096 2.3944 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3244 0.0819 0.3984 0.1101 5.9564 0.2105 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.912735 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5390 0.1152 0.0526 0.1862 0.0089 0.2100 :VZZ002: EFG INSIDE SPHERE 2 = -1.954908 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724087 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1133 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085029 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06090134 1 5 9.28149559 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29407906 0.02234195 0.00160566 0.00176786 0.01232651 0.02234195 1.22061392 0.00061751 0.00131688 0.00091715 0.00160566 0.00061751 1.19747077 -0.00156871 0.03220298 0.00176786 0.00131688 -0.00156871 1.18220194 0.03245142 0.01232651 0.00091715 0.03220298 0.03245142 1.16653564 :NCOR 6.06060635 2 5 9.28104921 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29398228 -0.02252340 0.00177597 -0.00161682 0.01232188 -0.02252340 1.22061545 -0.00128540 0.00059991 -0.00092779 0.00177597 -0.00128540 1.18250388 0.00157607 0.03243490 -0.00161682 0.00059991 0.00157607 1.19699639 -0.03217930 0.01232188 -0.00092779 0.03243490 -0.03217930 1.16650836 # Ratio to renormalize= 1.000000032511 rho-rho_expected=-0.000002178263 :SUM : SUM OF EIGENVALUES = -92.024736361 :XSUM : SUM OF EIGENVALUES = -92.029142195 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544479534 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.982227038 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591394691 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865315990 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.354664347 # Tr(Sigma*G)/2= 69.834857743 # Tr(Sigma*G)/2-Phidc= -70.5198066035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3909604615 # Tr(log(-Gimp))= -26.9899438654 # Eimpurity= -94.2287972426 69.834857743 :XEORB -4.73264871737 :EORB -10.3662212795 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536265096 Ry :2S 001: 2S -59.470006286 Ry :2PP001: 2P* -51.171251702 Ry :2P 001: 2P -50.253910741 Ry :3S 001: 3S -6.129458609 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 741.091397053 0.000000000 0.000000000 741.091397053 :1S 002: 1S -860.276446067 Ry :2S 002: 2S -108.409487122 Ry :2PP002: 2P* -96.765982471 Ry :2P 002: 2P -94.078707199 Ry :3S 002: 3S -13.166612867 Ry :3PP002: 3P* -9.255602567 Ry :3P 002: 3P -8.886563502 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070977120 Ry :2S 003: 2S -25.192614866 Ry :2PP003: 2P* -19.947860400 Ry :2P 003: 2P -19.735289575 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520540 0.000000 14883.362159 14889.882698 :RTO002: 2 39.812321 0.000000 34991.543386 35031.355707 :RTO003: 3 46.725495 0.000000 5093.991511 5140.717006 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7738355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9807332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240874 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778273 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687666 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001561 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000126 :DIS : CHARGE DISTANCE ( 0.0003215 for atom 1 spin 1) 0.0001936 :BIG check (qbig,qrms,qtot) 0.107D-03 0.160D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.040803992800092E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.456D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.274D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778167 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802743 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687604 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72528975 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.483 0.000 0.000 -225.483 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.483 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.483113039 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30397E+00 :EFG001: EFG = 0.78261 *10**21 V / m**2 V20 TOT/SRF= 0.67776 -0.04387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39131 0.00000 0.00000 -0.39131 0.00000 0.00000 0.00000 -0.39131 0.00000 0.00000 -0.39131 0.00000 0.00000 0.00000 0.78261 0.00000 0.00000 0.78261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93433 *10**21 V / m**2 V20 TOT/SRF= -1.67518 0.00578 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96716 0.00000 0.00000 0.96716 0.00000 0.00000 0.00000 0.96716 0.00000 0.00000 0.96716 0.00000 0.00000 0.00000 -1.93433 0.00000 0.00000 -1.93433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36255E+00 :EFG003: EFG = -1.12373 *10**21 V / m**2 V20 TOT/SRF= -0.97318 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56187 0.00000 0.00000 0.56187 0.00000 0.00000 0.00000 0.56187 0.00000 0.00000 0.56187 0.00000 0.00000 0.00000 -1.12373 0.00000 0.00000 -1.12373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.388030026 0.000000000 0.000000000 -966.388030026 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196612E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196612E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478818E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478818E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948826E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948826E-02 :DEN : DENSITY INTEGRAL = -6463.76048539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11833 -0.11833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72004 -0.11833 -0.60171 v5,v5c,v5x -0.72004 -0.11833 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402142 -3.6402142 -3.6334365 -3.6334365 -3.6278537 :EIG00006: -3.6263629 -2.1735254 -2.1733751 -2.1729755 -2.1729755 :EIG00011: -2.1729071 -2.1729071 -2.1723603 -2.1723322 -2.1718514 :EIG00016: -2.1717898 -1.8277990 -0.6217760 -0.6100211 -0.6100211 :EIG00021: -0.4977851 -0.3871320 0.0138233 0.0575275 0.0908275 :EIG00026: 0.0908275 0.1032622 0.1875607 0.1875607 0.2279079 :EIG00031: 0.2507678 0.2596006 0.3045409 0.3358086 0.3358086 :EIG00036: 0.5063208 0.5571511 0.5571511 0.6214845 0.6780457 :EIG00041: 0.7195962 0.7768071 0.7860581 0.8964735 0.8964735 :EIG00046: 0.9782821 1.0165108 1.1124467 1.1124467 1.1410157 :EIG00051: 1.1766122 1.1766122 1.2379738 1.2586904 1.3678267 :EIG00056: 1.3678267 1.3715323 1.3807217 1.4343551 1.6628113 :EIG00061: 1.6969463 1.7314362 1.7445780 1.7445780 1.8019214 :EIG00066: 1.8019214 1.8131208 1.8489464 1.9446383 1.9446383 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41759 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981530 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0490 0.0291 2.1339 4.3369 0.0000 1.2712 1.1740 1.2095 2.3943 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3244 0.0819 0.3984 0.1101 5.9563 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.911172 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559510.0102 0.0092 0.5277 1.0318 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5391 0.1152 0.0526 0.1862 0.0089 0.2100 :VZZ002: EFG INSIDE SPHERE 2 = -1.955385 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724095 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7814 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3911 0.0002 -0.4267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1171 0.0728 0.1134 0.0565 0.1852 0.0034 0.1698 :VZZ003: EFG INSIDE SPHERE 3 = -1.085081 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06080694 1 5 9.28134879 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29408015 0.02234139 0.00160461 0.00176432 0.01232766 0.02234139 1.22059464 0.00061747 0.00131683 0.00091720 0.00160461 0.00061747 1.19745274 -0.00156818 0.03220129 0.00176432 0.00131683 -0.00156818 1.18218293 0.03245417 0.01232766 0.00091720 0.03220129 0.03245417 1.16649648 :NCOR 6.06051194 2 5 9.28090240 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29398337 -0.02252284 0.00177243 -0.00161577 0.01232304 -0.02252284 1.22059616 -0.00128535 0.00059986 -0.00092783 0.00177243 -0.00128535 1.18248482 0.00157555 0.03243766 -0.00161577 0.00059986 0.00157555 1.19697840 -0.03217762 0.01232304 -0.00092783 0.03243766 -0.03217762 1.16646919 # Ratio to renormalize= 1.000000032508 rho-rho_expected=-0.000002178041 :SUM : SUM OF EIGENVALUES = -92.024394757 :XSUM : SUM OF EIGENVALUES = -92.028800417 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544209027 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981940738 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591068706 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864991262 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.354664347 # Tr(Sigma*G)/2= 69.834857743 # Tr(Sigma*G)/2-Phidc= -70.5198066035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3909604615 # Tr(log(-Gimp))= -26.9899438654 # Eimpurity= -94.2287972426 69.834857743 :XEORB -4.73264871737 :EORB -10.3662212795 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536244285 Ry :2S 001: 2S -59.469985679 Ry :2PP001: 2P* -51.171231026 Ry :2P 001: 2P -50.253890071 Ry :3S 001: 3S -6.129441100 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.985177543 0.000000000 0.000000000 740.985177543 :1S 002: 1S -860.276450623 Ry :2S 002: 2S -108.409491235 Ry :2PP002: 2P* -96.765986651 Ry :2P 002: 2P -94.078711370 Ry :3S 002: 3S -13.166616290 Ry :3PP002: 3P* -9.255605973 Ry :3P 002: 3P -8.886566891 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070983543 Ry :2S 003: 2S -25.192621256 Ry :2PP003: 2P* -19.947866793 Ry :2P 003: 2P -19.735295969 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520482 0.000000 14883.362084 14889.882566 :RTO002: 2 39.812380 0.000000 34991.543414 35031.355794 :RTO003: 3 46.725524 0.000000 5093.991512 5140.717036 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7739547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9806280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7685631 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7240953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778167 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802743 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687604 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002025 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000081 :DIS : CHARGE DISTANCE ( 0.0002025 for atom 1 spin 1) 0.0001327 :BIG check (qbig,qrms,qtot) 0.675D-04 0.107D-03 0.133D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.529593046153090E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.413D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.247D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.455D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.278D-01 0.200D+00 0.114D+00 0.278D-01 :DIRM : MEMORY 1/8 RESCALE 4.548 RED 0.900 PRED 1.000 NEXT 0.877 :INFO : DMIXM and Projections 0.278D-01 0.877D+00 :DIRP : |BROYD|= 0.951D-04 |PRATT|= 0.306D-04 ANGLE= 0.4 DEGREES :DIRB : |BROYD|= 0.442D-03 |PRATT|= 0.142D-03 ANGLE= 0.8 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777920 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803043 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241122 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72525136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.403 0.000 0.000 -225.403 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.403 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.402852483 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30400E+00 :EFG001: EFG = 0.78725 *10**21 V / m**2 V20 TOT/SRF= 0.68178 -0.04383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39363 0.00000 0.00000 -0.39363 0.00000 0.00000 0.00000 -0.39363 0.00000 0.00000 -0.39363 0.00000 0.00000 0.00000 0.78725 0.00000 0.00000 0.78725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93456 *10**21 V / m**2 V20 TOT/SRF= -1.67538 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96728 0.00000 0.00000 0.96728 0.00000 0.00000 0.00000 0.96728 0.00000 0.00000 0.96728 0.00000 0.00000 0.00000 -1.93456 0.00000 0.00000 -1.93456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12381 *10**21 V / m**2 V20 TOT/SRF= -0.97325 -0.03390 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.876879624 0.000000000 0.000000000 -965.876879624 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196762E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4196762E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478951E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4478951E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948805E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948805E-02 :DEN : DENSITY INTEGRAL = -6463.76176390 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11835 -0.11835 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72006 -0.11835 -0.60171 v5,v5c,v5x -0.72006 -0.11835 -0.60171 :VZERY:v0,v0c,v0x -1.54045 -0.84061 -0.69984 v5,v5c,v5x -1.54045 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 146 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401662 -3.6401662 -3.6333884 -3.6333884 -3.6278253 :EIG00006: -3.6263345 -2.1735345 -2.1733842 -2.1729841 -2.1729841 :EIG00011: -2.1729157 -2.1729157 -2.1723694 -2.1723412 -2.1718600 :EIG00016: -2.1717984 -1.8278155 -0.6217909 -0.6100379 -0.6100379 :EIG00021: -0.4977772 -0.3871290 0.0138340 0.0575570 0.0908521 :EIG00026: 0.0908521 0.1033069 0.1875853 0.1875853 0.2279351 :EIG00031: 0.2507817 0.2596489 0.3045898 0.3358264 0.3358264 :EIG00036: 0.5063265 0.5571569 0.5571569 0.6214843 0.6780343 :EIG00041: 0.7196124 0.7768192 0.7860516 0.8964742 0.8964742 :EIG00046: 0.9782793 1.0164941 1.1124429 1.1124429 1.1410127 :EIG00051: 1.1766130 1.1766130 1.2379760 1.2586851 1.3678304 :EIG00056: 1.3678304 1.3715329 1.3807230 1.4343652 1.6628127 :EIG00061: 1.6969564 1.7314250 1.7445789 1.7445789 1.8019226 :EIG00066: 1.8019226 1.8131171 1.8489432 1.9446354 1.9446354 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4709 6.0488 0.0291 2.1339 4.3369 0.0000 1.2712 1.1739 1.2095 2.3942 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1101 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.905920 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1274 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.956610 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085223 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06057815 1 5 9.28099195 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29409495 0.02233965 0.00160163 0.00175463 0.01233059 0.02233965 1.22054031 0.00061732 0.00131675 0.00091736 0.00160163 0.00061732 1.19741593 -0.00156656 0.03219712 0.00175463 0.00131675 -0.00156656 1.18214254 0.03246168 0.01233059 0.00091736 0.03219712 0.03246168 1.16638442 :NCOR 6.06028313 2 5 9.28054553 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29399818 -0.02252108 0.00176273 -0.00161278 0.01232597 -0.02252108 1.22054184 -0.00128527 0.00059971 -0.00092799 0.00176273 -0.00128527 1.18244434 0.00157393 0.03244519 -0.00161278 0.00059971 0.00157393 1.19694165 -0.03217348 0.01232597 -0.00092799 0.03244519 -0.03217348 1.16635712 # Ratio to renormalize= 1.000000032521 rho-rho_expected=-0.000002178901 :SUM : SUM OF EIGENVALUES = -92.023584805 :XSUM : SUM OF EIGENVALUES = -92.027990023 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543576425 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981265750 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590300698 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864221658 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.354664347 # Tr(Sigma*G)/2= 69.834857743 # Tr(Sigma*G)/2-Phidc= -70.5198066035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3909604615 # Tr(log(-Gimp))= -26.9899438654 # Eimpurity= -94.2287972426 69.834857743 :XEORB -4.73264871737 :EORB -10.3662212795 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536197785 Ry :2S 001: 2S -59.469939028 Ry :2PP001: 2P* -51.171184333 Ry :2P 001: 2P -50.253843384 Ry :3S 001: 3S -6.129398936 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.691978197 0.000000000 0.000000000 740.691978197 :1S 002: 1S -860.276462757 Ry :2S 002: 2S -108.409502190 Ry :2PP002: 2P* -96.765997779 Ry :2P 002: 2P -94.078722475 Ry :3S 002: 3S -13.166625527 Ry :3PP002: 3P* -9.255615164 Ry :3P 002: 3P -8.886576038 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071000237 Ry :2S 003: 2S -25.192637937 Ry :2PP003: 2P* -19.947883476 Ry :2P 003: 2P -19.735312652 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909826 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520326 0.000000 14883.361965 14889.882292 :RTO002: 2 39.812534 0.000000 34991.543484 35031.356018 :RTO003: 3 46.725598 0.000000 5093.991512 5140.717110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742444 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803701 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686663 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777920 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803043 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241122 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002004 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000494 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000075 :DIS : CHARGE DISTANCE ( 0.0002004 for atom 1 spin 1) 0.0001014 :BIG check (qbig,qrms,qtot) 0.668D-04 0.923D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.855609973317117E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19177 DISTAN 0.311D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.209D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.463D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.330D-01 0.200D+00 0.141D+00 0.330D-01 :DIRM : MEMORY 2/8 RESCALE 4.630 RED 0.842 PRED 0.877 NEXT 0.709 :INFO : DMIXM and Projections 0.330D-01 0.709D+00 :DIRP : |BROYD|= 0.190D-03 |PRATT|= 0.280D-04 ANGLE= 0.6 DEGREES :DIRB : |BROYD|= 0.971D-03 |PRATT|= 0.142D-03 ANGLE= 0.6 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777980 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687267 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72515783 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.185 0.000 0.000 -225.185 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.185 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.184901427 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.79698 *10**21 V / m**2 V20 TOT/SRF= 0.69021 -0.04375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.39849 0.00000 0.00000 -0.39849 0.00000 0.00000 0.00000 -0.39849 0.00000 0.00000 -0.39849 0.00000 0.00000 0.00000 0.79698 0.00000 0.00000 0.79698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93540 *10**21 V / m**2 V20 TOT/SRF= -1.67611 0.00575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96770 0.00000 0.00000 0.96770 0.00000 0.00000 0.00000 0.96770 0.00000 0.00000 0.96770 0.00000 0.00000 0.00000 -1.93540 0.00000 0.00000 -1.93540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12401 *10**21 V / m**2 V20 TOT/SRF= -0.97342 -0.03391 V22 TOT/SRF= 0.00000 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 -1.12401 0.00000 0.00000 -1.12401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.405641396 0.000000000 0.000000000 -965.405641396 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197140E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197140E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479159E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479159E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948780E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948780E-02 :DEN : DENSITY INTEGRAL = -6463.76078595 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84061 -0.84061 :VZERO:v0,v0c,v0x -0.72007 -0.11837 -0.60171 v5,v5c,v5x -0.72007 -0.11837 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84061 -0.69984 v5,v5c,v5x -1.54046 -0.84061 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 135 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401509 -3.6401509 -3.6333732 -3.6333732 -3.6278504 :EIG00006: -3.6263597 -2.1735428 -2.1733925 -2.1729915 -2.1729915 :EIG00011: -2.1729231 -2.1729231 -2.1723776 -2.1723494 -2.1718672 :EIG00016: -2.1718056 -1.8278263 -0.6218011 -0.6100492 -0.6100492 :EIG00021: -0.4977709 -0.3871276 0.0138353 0.0575747 0.0908515 :EIG00026: 0.0908515 0.1033310 0.1875846 0.1875846 0.2279234 :EIG00031: 0.2507701 0.2596720 0.3046118 0.3358292 0.3358292 :EIG00036: 0.5063279 0.5571499 0.5571499 0.6214838 0.6780234 :EIG00041: 0.7196202 0.7768187 0.7860446 0.8964759 0.8964759 :EIG00046: 0.9782721 1.0164822 1.1124399 1.1124399 1.1410106 :EIG00051: 1.1766137 1.1766137 1.2379781 1.2586799 1.3678310 :EIG00056: 1.3678310 1.3715305 1.3807226 1.4343698 1.6628109 :EIG00061: 1.6969633 1.7314146 1.7445771 1.7445771 1.8019243 :EIG00066: 1.8019243 1.8131127 1.8489402 1.9446331 1.9446331 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2713 1.1737 1.2094 2.3943 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1101 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.894107 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769549 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.957216 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085330 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06056393 1 5 9.28096167 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29419103 0.02233655 0.00159795 0.00174551 0.01233175 0.02233655 1.22047714 0.00061709 0.00131702 0.00091767 0.00159795 0.00061709 1.19746780 -0.00156379 0.03219652 0.00174551 0.00131702 -0.00156379 1.18218493 0.03246880 0.01233175 0.00091767 0.03219652 0.03246880 1.16624302 :NCOR 6.06026895 2 5 9.28051530 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29409432 -0.02251795 0.00175359 -0.00160911 0.01232713 -0.02251795 1.22047867 -0.00128554 0.00059949 -0.00092830 0.00175359 -0.00128554 1.18248679 0.00157117 0.03245232 -0.00160911 0.00059949 0.00157117 1.19699346 -0.03217288 0.01232713 -0.00092830 0.03245232 -0.03217288 1.16621571 # Ratio to renormalize= 1.000000032511 rho-rho_expected=-0.000002178243 :SUM : SUM OF EIGENVALUES = -92.023679266 :XSUM : SUM OF EIGENVALUES = -92.028084301 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543720514 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981376144 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590428670 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864313963 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.354664347 # Tr(Sigma*G)/2= 69.834857743 # Tr(Sigma*G)/2-Phidc= -70.5198066035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3909604615 # Tr(log(-Gimp))= -26.9899438654 # Eimpurity= -94.2287972426 69.834857743 :XEORB -4.73264871737 :EORB -10.3662212795 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536225022 Ry :2S 001: 2S -59.469961416 Ry :2PP001: 2P* -51.171207705 Ry :2P 001: 2P -50.253866661 Ry :3S 001: 3S -6.129398471 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.406494884 0.000000000 0.000000000 740.406494884 :1S 002: 1S -860.276472046 Ry :2S 002: 2S -108.409510610 Ry :2PP002: 2P* -96.766006297 Ry :2P 002: 2P -94.078730979 Ry :3S 002: 3S -13.166633572 Ry :3PP002: 3P* -9.255623175 Ry :3P 002: 3P -8.886584033 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071009483 Ry :2S 003: 2S -25.192647748 Ry :2PP003: 2P* -19.947893224 Ry :2P 003: 2P -19.735322404 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520188 0.000000 14883.362435 14889.882623 :RTO002: 2 39.812632 0.000000 34991.543516 35031.356147 :RTO003: 3 46.725613 0.000000 5093.991505 5140.717119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742668 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803308 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7686918 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241200 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687267 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001094 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000253 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0001094 for atom 1 spin 1) 0.0000553 :BIG check (qbig,qrms,qtot) 0.365D-04 0.503D-04 0.553D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.096245923367996E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19177 DISTAN 0.205D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.141D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.469D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.490D-01 0.200D+00 0.199D+00 0.490D-01 :DIRM : MEMORY 3/8 RESCALE 4.686 RED 0.673 PRED 0.709 NEXT 0.503 :INFO : DMIXM and Projections 0.490D-01 0.503D+00 :DIRP : |BROYD|= 0.310D-03 |PRATT|= 0.276D-04 ANGLE= 11.0 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.142D-03 ANGLE= 7.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803353 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687016 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72514843 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.999 0.000 0.000 -224.999 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.999 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.999146512 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30405E+00 :EFG001: EFG = 0.81192 *10**21 V / m**2 V20 TOT/SRF= 0.70314 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40596 0.00000 0.00000 -0.40596 0.00000 0.00000 0.00000 -0.40596 0.00000 0.00000 -0.40596 0.00000 0.00000 0.00000 0.81192 0.00000 0.00000 0.81192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93689 *10**21 V / m**2 V20 TOT/SRF= -1.67740 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96845 0.00000 0.00000 0.96845 0.00000 0.00000 0.00000 0.96845 0.00000 0.00000 0.96845 0.00000 0.00000 0.00000 -1.93689 0.00000 0.00000 -1.93689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36251E+00 :EFG003: EFG = -1.12436 *10**21 V / m**2 V20 TOT/SRF= -0.97372 -0.03391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56218 0.00000 0.00000 0.56218 0.00000 0.00000 0.00000 0.56218 0.00000 0.00000 0.56218 0.00000 0.00000 0.00000 -1.12436 0.00000 0.00000 -1.12436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 964.815098617 0.000000000 0.000000000 -964.815098617 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197783E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197783E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479499E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479499E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948747E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948747E-02 :DEN : DENSITY INTEGRAL = -6463.75902845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11838 -0.11838 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72009 -0.11838 -0.60171 v5,v5c,v5x -0.72009 -0.11838 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69984 v5,v5c,v5x -1.54046 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.001 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401342 -3.6401342 -3.6333568 -3.6333568 -3.6278962 :EIG00006: -3.6264056 -2.1735553 -2.1734050 -2.1730024 -2.1730024 :EIG00011: -2.1729340 -2.1729340 -2.1723899 -2.1723617 -2.1718778 :EIG00016: -2.1718162 -1.8278392 -0.6218134 -0.6100626 -0.6100626 :EIG00021: -0.4977631 -0.3871266 0.0138353 0.0575978 0.0908457 :EIG00026: 0.0908457 0.1033620 0.1875785 0.1875785 0.2278995 :EIG00031: 0.2507491 0.2597011 0.3046390 0.3358300 0.3358300 :EIG00036: 0.5063292 0.5571373 0.5571373 0.6214829 0.6780088 :EIG00041: 0.7196293 0.7768152 0.7860350 0.8964789 0.8964789 :EIG00046: 0.9782611 1.0164677 1.1124361 1.1124361 1.1410080 :EIG00051: 1.1766148 1.1766148 1.2379811 1.2586730 1.3678310 :EIG00056: 1.3678310 1.3715268 1.3807210 1.4343748 1.6628071 :EIG00061: 1.6969720 1.7314009 1.7445736 1.7445736 1.8019270 :EIG00066: 1.8019270 1.8131064 1.8489364 1.9446301 1.9446301 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2714 1.1735 1.2093 2.3945 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1101 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.875782 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5393 0.1153 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.957922 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724124 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085454 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06057890 1 5 9.28097195 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29434391 0.02233180 0.00159256 0.00173257 0.01233301 0.02233180 1.22038271 0.00061674 0.00131748 0.00091810 0.00159256 0.00061674 1.19755907 -0.00155950 0.03219644 0.00173257 0.00131748 -0.00155950 1.18226142 0.03247899 0.01233301 0.00091810 0.03219644 0.03247899 1.16603179 :NCOR 6.06028398 2 5 9.28052567 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29424728 -0.02251314 0.00174062 -0.00160372 0.01232840 -0.02251314 1.22038425 -0.00128601 0.00059915 -0.00092873 0.00174062 -0.00128601 1.18256337 0.00156689 0.03246254 -0.00160372 0.00059915 0.00156689 1.19708463 -0.03217281 0.01232840 -0.00092873 0.03246254 -0.03217281 1.16600445 # Ratio to renormalize= 1.000000032477 rho-rho_expected=-0.000002175966 :SUM : SUM OF EIGENVALUES = -92.023982112 :XSUM : SUM OF EIGENVALUES = -92.028386954 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544071226 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981683219 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590774962 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864605465 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.354664347 # Tr(Sigma*G)/2= 69.834857743 # Tr(Sigma*G)/2-Phidc= -70.5198066035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3909604615 # Tr(log(-Gimp))= -26.9899438654 # Eimpurity= -94.2287972426 69.834857743 :XEORB -4.73264871737 :EORB -10.3662212795 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536274310 Ry :2S 001: 2S -59.470003688 Ry :2PP001: 2P* -51.171251448 Ry :2P 001: 2P -50.253910263 Ry :3S 001: 3S -6.129404831 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.039354508 0.000000000 0.000000000 740.039354508 :1S 002: 1S -860.276485018 Ry :2S 002: 2S -108.409522462 Ry :2PP002: 2P* -96.766018255 Ry :2P 002: 2P -94.078742923 Ry :3S 002: 3S -13.166645486 Ry :3PP002: 3P* -9.255635046 Ry :3P 002: 3P -8.886595893 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071019527 Ry :2S 003: 2S -25.192658766 Ry :2PP003: 2P* -19.947904132 Ry :2P 003: 2P -19.735333318 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520000 0.000000 14883.363173 14889.883172 :RTO002: 2 39.812781 0.000000 34991.543544 35031.356325 :RTO003: 3 46.725620 0.000000 5093.991493 5140.717113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742517 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687161 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778113 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803353 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687016 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000827 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000202 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000044 :DIS : CHARGE DISTANCE ( 0.0000827 for atom 1 spin 1) 0.0000421 :BIG check (qbig,qrms,qtot) 0.276D-04 0.381D-04 0.421D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.255593118006551E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19178 DISTAN 0.120D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.660D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.461D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.981D-01 0.200D+00 0.124D+00 0.981D-01 :DIRM : MEMORY 4/8 RESCALE 4.613 RED 0.474 PRED 0.503 NEXT 0.804 :INFO : DMIXM and Projections 0.981D-01 0.804D+00 :DIRP : |BROYD|= 0.735D-04 |PRATT|= 0.320D-04 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.339D-03 |PRATT|= 0.135D-03 ANGLE= 17.2 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803348 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687018 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72514954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.776 0.000 0.000 -224.776 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.776 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.775744109 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30404E+00 :EFG001: EFG = 0.81063 *10**21 V / m**2 V20 TOT/SRF= 0.70202 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40531 0.00000 0.00000 -0.40531 0.00000 0.00000 0.00000 -0.40531 0.00000 0.00000 -0.40531 0.00000 0.00000 0.00000 0.81063 0.00000 0.00000 0.81063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93751 *10**21 V / m**2 V20 TOT/SRF= -1.67793 0.00571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96875 0.00000 0.00000 0.96875 0.00000 0.00000 0.00000 0.96875 0.00000 0.00000 0.96875 0.00000 0.00000 0.00000 -1.93751 0.00000 0.00000 -1.93751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12448 *10**21 V / m**2 V20 TOT/SRF= -0.97383 -0.03390 V22 TOT/SRF= 0.00000 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.196384881 0.000000000 0.000000000 -965.196384881 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197958E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4197958E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479566E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479566E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948760E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948760E-02 :DEN : DENSITY INTEGRAL = -6463.75914531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11837 -0.11837 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72008 -0.11837 -0.60171 v5,v5c,v5x -0.72008 -0.11837 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69984 v5,v5c,v5x -1.54046 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 141 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 172 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 145 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401394 -3.6401394 -3.6333619 -3.6333619 -3.6278977 :EIG00006: -3.6264071 -2.1735555 -2.1734052 -2.1730026 -2.1730026 :EIG00011: -2.1729342 -2.1729342 -2.1723901 -2.1723619 -2.1718780 :EIG00016: -2.1718164 -1.8278306 -0.6218060 -0.6100537 -0.6100537 :EIG00021: -0.4977683 -0.3871297 0.0138336 0.0575922 0.0908408 :EIG00026: 0.0908408 0.1033543 0.1875737 0.1875737 0.2278967 :EIG00031: 0.2507496 0.2596947 0.3046326 0.3358254 0.3358254 :EIG00036: 0.5063286 0.5571367 0.5571367 0.6214822 0.6780141 :EIG00041: 0.7196249 0.7768118 0.7860385 0.8964795 0.8964795 :EIG00046: 0.9782624 1.0164763 1.1124382 1.1124382 1.1410097 :EIG00051: 1.1766149 1.1766149 1.2379809 1.2586759 1.3678303 :EIG00056: 1.3678303 1.3715276 1.3807184 1.4343711 1.6628047 :EIG00061: 1.6969676 1.7314067 1.7445724 1.7445724 1.8019268 :EIG00066: 1.8019268 1.8131080 1.8489383 1.9446315 1.9446315 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981244 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2714 1.1736 1.2093 2.3945 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1101 5.9561 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.876787 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769564 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.957535 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085347 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06059702 1 5 9.28100101 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29433478 0.02233206 0.00159336 0.00173477 0.01233233 0.02233206 1.22038723 0.00061682 0.00131748 0.00091805 0.00159336 0.00061682 1.19756220 -0.00155952 0.03219754 0.00173477 0.00131748 -0.00155952 1.18226547 0.03247756 0.01233233 0.00091805 0.03219754 0.03247756 1.16604735 :NCOR 6.06030210 2 5 9.28055473 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29423814 -0.02251341 0.00174282 -0.00160452 0.01232772 -0.02251341 1.22038877 -0.00128601 0.00059922 -0.00092869 0.00174282 -0.00128601 1.18256742 0.00156691 0.03246110 -0.00160452 0.00059922 0.00156691 1.19708776 -0.03217391 0.01232772 -0.00092869 0.03246110 -0.03217391 1.16602001 # Ratio to renormalize= 1.000000032261 rho-rho_expected=-0.000002161455 :SUM : SUM OF EIGENVALUES = -92.024085663 :XSUM : SUM OF EIGENVALUES = -92.028490650 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544147978 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981778768 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590859859 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864702213 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.354664347 # Tr(Sigma*G)/2= 69.834857743 # Tr(Sigma*G)/2-Phidc= -70.5198066035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3909604615 # Tr(log(-Gimp))= -26.9899438654 # Eimpurity= -94.2287972426 69.834857743 :XEORB -4.73264871737 :EORB -10.3662212795 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536266894 Ry :2S 001: 2S -59.469999592 Ry :2PP001: 2P* -51.171246818 Ry :2P 001: 2P -50.253905682 Ry :3S 001: 3S -6.129408365 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.243941730 0.000000000 0.000000000 740.243941730 :1S 002: 1S -860.276482980 Ry :2S 002: 2S -108.409520905 Ry :2PP002: 2P* -96.766016601 Ry :2P 002: 2P -94.078741281 Ry :3S 002: 3S -13.166645530 Ry :3PP002: 3P* -9.255635114 Ry :3P 002: 3P -8.886595995 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071010407 Ry :2S 003: 2S -25.192649744 Ry :2PP003: 2P* -19.947895099 Ry :2P 003: 2P -19.735324286 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520055 0.000000 14883.363003 14889.883058 :RTO002: 2 39.812823 0.000000 34991.543493 35031.356317 :RTO003: 3 46.725593 0.000000 5093.991491 5140.717084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742175 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687065 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241177 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803348 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687018 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000666 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000089 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000019 :DIS : CHARGE DISTANCE ( 0.0000666 for atom 1 spin 1) 0.0000306 :BIG check (qbig,qrms,qtot) 0.222D-04 0.300D-04 0.306D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 3.134941023157362E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.791D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.481D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.461D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.135D+00 0.200D+00 0.297D+00 0.135D+00 :DIRM : MEMORY 5/8 RESCALE 4.607 RED 0.726 PRED 0.804 NEXT 0.337 :INFO : DMIXM and Projections 0.135D+00 0.337D+00 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.289D-04 ANGLE= 17.2 DEGREES :DIRB : |BROYD|= 0.748D-03 |PRATT|= 0.135D-03 ANGLE= 18.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777981 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687005 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241180 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72515952 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 224.952 0.000 0.000 -224.952 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -224.952 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -224.952443151 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.80750 *10**21 V / m**2 V20 TOT/SRF= 0.69932 -0.04367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40375 0.00000 0.00000 -0.40375 0.00000 0.00000 0.00000 -0.40375 0.00000 0.00000 -0.40375 0.00000 0.00000 0.00000 0.80750 0.00000 0.00000 0.80750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93876 *10**21 V / m**2 V20 TOT/SRF= -1.67901 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96938 0.00000 0.00000 0.96938 0.00000 0.00000 0.00000 0.96938 0.00000 0.00000 0.96938 0.00000 0.00000 0.00000 -1.93876 0.00000 0.00000 -1.93876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12472 *10**21 V / m**2 V20 TOT/SRF= -0.97404 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56236 0.00000 0.00000 0.56236 0.00000 0.00000 0.00000 0.56236 0.00000 0.00000 0.56236 0.00000 0.00000 0.00000 -1.12472 0.00000 0.00000 -1.12472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.779574695 0.000000000 0.000000000 -965.779574695 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198337E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198337E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479703E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479703E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948781E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948781E-02 :DEN : DENSITY INTEGRAL = -6463.75989135 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72006 -0.11836 -0.60171 v5,v5c,v5x -0.72006 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69984 v5,v5c,v5x -1.54046 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 130 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 144 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401378 -3.6401378 -3.6333602 -3.6333602 -3.6278874 :EIG00006: -3.6263968 -2.1735560 -2.1734057 -2.1730031 -2.1730031 :EIG00011: -2.1729347 -2.1729347 -2.1723906 -2.1723624 -2.1718785 :EIG00016: -2.1718169 -1.8278198 -0.6217968 -0.6100426 -0.6100426 :EIG00021: -0.4977755 -0.3871342 0.0138339 0.0575880 0.0908398 :EIG00026: 0.0908398 0.1033493 0.1875729 0.1875729 0.2279022 :EIG00031: 0.2507565 0.2596929 0.3046311 0.3358222 0.3358222 :EIG00036: 0.5063290 0.5571386 0.5571386 0.6214808 0.6780213 :EIG00041: 0.7196204 0.7768101 0.7860435 0.8964803 0.8964803 :EIG00046: 0.9782651 1.0164875 1.1124410 1.1124410 1.1410120 :EIG00051: 1.1766152 1.1766152 1.2379809 1.2586799 1.3678300 :EIG00056: 1.3678300 1.3715296 1.3807146 1.4343668 1.6628011 :EIG00061: 1.6969617 1.7314148 1.7445707 1.7445707 1.8019266 :EIG00066: 1.8019266 1.8131105 1.8489412 1.9446333 1.9446333 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981230 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2714 1.1736 1.2093 2.3945 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1101 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.879348 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.957124 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724113 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085187 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06056793 1 5 9.28095855 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29430362 0.02233265 0.00159460 0.00173754 0.01233179 0.02233265 1.22039300 0.00061695 0.00131741 0.00091797 0.00159460 0.00061695 1.19754837 -0.00155964 0.03219833 0.00173754 0.00131741 -0.00155964 1.18225379 0.03247591 0.01233179 0.00091797 0.03219833 0.03247591 1.16606915 :NCOR 6.06027300 2 5 9.28051227 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29420697 -0.02251401 0.00174560 -0.00160576 0.01232718 -0.02251401 1.22039454 -0.00128594 0.00059936 -0.00092860 0.00174560 -0.00128594 1.18255573 0.00156703 0.03245945 -0.00160576 0.00059936 0.00156703 1.19707395 -0.03217469 0.01232718 -0.00092860 0.03245945 -0.03217469 1.16604182 # Ratio to renormalize= 1.000000032412 rho-rho_expected=-0.000002171628 :SUM : SUM OF EIGENVALUES = -92.024004260 :XSUM : SUM OF EIGENVALUES = -92.028409378 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544062139 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981717095 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590754422 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864621339 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.354664347 # Tr(Sigma*G)/2= 69.834857743 # Tr(Sigma*G)/2-Phidc= -70.5198066035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3909604615 # Tr(log(-Gimp))= -26.9899438654 # Eimpurity= -94.2287972426 69.834857743 :XEORB -4.73264871737 :EORB -10.3662212795 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536237217 Ry :2S 001: 2S -59.469976752 Ry :2PP001: 2P* -51.171222852 Ry :2P 001: 2P -50.253881819 Ry :3S 001: 3S -6.129402900 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.549556630 0.000000000 0.000000000 740.549556630 :1S 002: 1S -860.276479979 Ry :2S 002: 2S -108.409518576 Ry :2PP002: 2P* -96.766014128 Ry :2P 002: 2P -94.078738827 Ry :3S 002: 3S -13.166645800 Ry :3PP002: 3P* -9.255635426 Ry :3P 002: 3P -8.886596366 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070999793 Ry :2S 003: 2S -25.192638927 Ry :2PP003: 2P* -19.947884303 Ry :2P 003: 2P -19.735313489 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520125 0.000000 14883.362613 14889.882738 :RTO002: 2 39.812909 0.000000 34991.543412 35031.356321 :RTO003: 3 46.725572 0.000000 5093.991493 5140.717065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742363 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803278 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687136 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777981 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687005 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000435 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000044 :DIS : CHARGE DISTANCE ( 0.0000435 for atom 1 spin 1) 0.0000219 :BIG check (qbig,qrms,qtot) 0.145D-04 0.199D-04 0.219D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.676188759670083E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19179 DISTAN 0.306D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.177D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.459D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.270D+00 0.200D+00 0.309D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 4.588 RED 0.369 PRED 0.337 NEXT 0.324 :INFO : DMIXM and Projections 0.200D+00 0.324D+00 :DIRP : |BROYD|= 0.293D-04 |PRATT|= 0.165D-04 ANGLE= 20.7 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.738D-04 ANGLE= 33.5 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777946 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687031 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241163 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72515227 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.230 0.000 0.000 -225.230 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.230 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.230018065 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.80619 *10**21 V / m**2 V20 TOT/SRF= 0.69818 -0.04368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40309 0.00000 0.00000 -0.40309 0.00000 0.00000 0.00000 -0.40309 0.00000 0.00000 -0.40309 0.00000 0.00000 0.00000 0.80619 0.00000 0.00000 0.80619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11532E+00 :EFG002: EFG = -1.93880 *10**21 V / m**2 V20 TOT/SRF= -1.67905 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96940 0.00000 0.00000 0.96940 0.00000 0.00000 0.00000 0.96940 0.00000 0.00000 0.96940 0.00000 0.00000 0.00000 -1.93880 0.00000 0.00000 -1.93880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12471 *10**21 V / m**2 V20 TOT/SRF= -0.97403 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 -1.12471 0.00000 0.00000 -1.12471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.624476654 0.000000000 0.000000000 -965.624476654 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198370E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198370E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479667E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479667E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948778E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948778E-02 :DEN : DENSITY INTEGRAL = -6463.75987631 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72007 -0.11836 -0.60171 v5,v5c,v5x -0.72007 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69984 v5,v5c,v5x -1.54046 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 170 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401395 -3.6401395 -3.6333619 -3.6333619 -3.6278848 :EIG00006: -3.6263941 -2.1735534 -2.1734031 -2.1730007 -2.1730007 :EIG00011: -2.1729323 -2.1729323 -2.1723880 -2.1723598 -2.1718762 :EIG00016: -2.1718146 -1.8278244 -0.6218005 -0.6100472 -0.6100472 :EIG00021: -0.4977729 -0.3871321 0.0138347 0.0575881 0.0908418 :EIG00026: 0.0908418 0.1033488 0.1875748 0.1875748 0.2279045 :EIG00031: 0.2507571 0.2596916 0.3046295 0.3358241 0.3358241 :EIG00036: 0.5063290 0.5571395 0.5571395 0.6214813 0.6780196 :EIG00041: 0.7196213 0.7768124 0.7860420 0.8964795 0.8964795 :EIG00046: 0.9782654 1.0164834 1.1124399 1.1124399 1.1410113 :EIG00051: 1.1766151 1.1766151 1.2379807 1.2586787 1.3678302 :EIG00056: 1.3678302 1.3715294 1.3807163 1.4343680 1.6628025 :EIG00061: 1.6969631 1.7314123 1.7445714 1.7445714 1.8019265 :EIG00066: 1.8019265 1.8131101 1.8489404 1.9446328 1.9446328 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41763 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981230 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2714 1.1736 1.2093 2.3945 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1101 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.880626 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.957245 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085233 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06057243 1 5 9.28096618 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29429361 0.02233306 0.00159477 0.00173793 0.01233192 0.02233306 1.22040292 0.00061695 0.00131738 0.00091797 0.00159477 0.00061695 1.19754348 -0.00156007 0.03219792 0.00173793 0.00131738 -0.00156007 1.18224943 0.03247554 0.01233192 0.00091797 0.03219792 0.03247554 1.16608300 :NCOR 6.06027750 2 5 9.28051988 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29419696 -0.02251442 0.00174599 -0.00160593 0.01232731 -0.02251442 1.22040445 -0.00128591 0.00059935 -0.00092860 0.00174599 -0.00128591 1.18255136 0.00156746 0.03245907 -0.00160593 0.00059935 0.00156746 1.19706906 -0.03217428 0.01232731 -0.00092860 0.03245907 -0.03217428 1.16605567 # Ratio to renormalize= 1.000000032535 rho-rho_expected=-0.000002179870 :SUM : SUM OF EIGENVALUES = -92.023957389 :XSUM : SUM OF EIGENVALUES = -92.028362453 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544017320 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981664285 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590715488 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864577301 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.354664347 # Tr(Sigma*G)/2= 69.834857743 # Tr(Sigma*G)/2-Phidc= -70.5198066035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3909604615 # Tr(log(-Gimp))= -26.9899438654 # Eimpurity= -94.2287972426 69.834857743 :XEORB -4.73264871737 :EORB -10.3662212795 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536241719 Ry :2S 001: 2S -59.469980568 Ry :2PP001: 2P* -51.171226805 Ry :2P 001: 2P -50.253885759 Ry :3S 001: 3S -6.129403340 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.456861062 0.000000000 0.000000000 740.456861062 :1S 002: 1S -860.276478296 Ry :2S 002: 2S -108.409516709 Ry :2PP002: 2P* -96.766012305 Ry :2P 002: 2P -94.078736998 Ry :3S 002: 3S -13.166643283 Ry :3PP002: 3P* -9.255632914 Ry :3P 002: 3P -8.886593846 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071005723 Ry :2S 003: 2S -25.192644413 Ry :2PP003: 2P* -19.947889839 Ry :2P 003: 2P -19.735319021 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520107 0.000000 14883.362687 14889.882793 :RTO002: 2 39.812852 0.000000 34991.543428 35031.356280 :RTO003: 3 46.725590 0.000000 5093.991499 5140.717088 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803284 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687100 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241159 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777946 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687031 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241163 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000051 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000003 :DIS : CHARGE DISTANCE ( 0.0000220 for atom 1 spin 1) 0.0000109 :BIG check (qbig,qrms,qtot) 0.734D-05 0.101D-04 0.109D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.997555110424899E-014 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.118D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.818D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.462D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.400D+00 0.200D+00 0.580D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.622 RED 0.458 PRED 0.324 NEXT 0.172 :INFO : DMIXM and Projections 0.200D+00 0.172D+00 :DIRP : |BROYD|= 0.124D-04 |PRATT|= 0.642D-05 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.440D-04 |PRATT|= 0.338D-04 ANGLE= 37.4 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687045 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241158 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72515236 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.168 0.000 0.000 -225.168 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.168 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.167615592 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.80573 *10**21 V / m**2 V20 TOT/SRF= 0.69778 -0.04368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40286 0.00000 0.00000 -0.40286 0.00000 0.00000 0.00000 -0.40286 0.00000 0.00000 -0.40286 0.00000 0.00000 0.00000 0.80573 0.00000 0.00000 0.80573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93882 *10**21 V / m**2 V20 TOT/SRF= -1.67906 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96941 0.00000 0.00000 0.96941 0.00000 0.00000 0.00000 0.96941 0.00000 0.00000 0.96941 0.00000 0.00000 0.00000 -1.93882 0.00000 0.00000 -1.93882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12470 *10**21 V / m**2 V20 TOT/SRF= -0.97402 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 -1.12470 0.00000 0.00000 -1.12470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.571572235 0.000000000 0.000000000 -965.571572235 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198385E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198385E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479643E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479643E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948777E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948777E-02 :DEN : DENSITY INTEGRAL = -6463.75978458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72007 -0.11836 -0.60171 v5,v5c,v5x -0.72007 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69984 v5,v5c,v5x -1.54046 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 143 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 170 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 139 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401418 -3.6401418 -3.6333642 -3.6333642 -3.6278855 :EIG00006: -3.6263948 -2.1735525 -2.1734022 -2.1729999 -2.1729999 :EIG00011: -2.1729315 -2.1729315 -2.1723871 -2.1723589 -2.1718754 :EIG00016: -2.1718138 -1.8278254 -0.6218013 -0.6100482 -0.6100482 :EIG00021: -0.4977721 -0.3871315 0.0138346 0.0575873 0.0908415 :EIG00026: 0.0908415 0.1033473 0.1875744 0.1875744 0.2279039 :EIG00031: 0.2507566 0.2596895 0.3046273 0.3358241 0.3358241 :EIG00036: 0.5063287 0.5571394 0.5571394 0.6214815 0.6780193 :EIG00041: 0.7196212 0.7768128 0.7860416 0.8964792 0.8964792 :EIG00046: 0.9782655 1.0164824 1.1124396 1.1124396 1.1410111 :EIG00051: 1.1766151 1.1766151 1.2379805 1.2586784 1.3678301 :EIG00056: 1.3678301 1.3715293 1.3807168 1.4343681 1.6628029 :EIG00061: 1.6969632 1.7314117 1.7445716 1.7445716 1.8019265 :EIG00066: 1.8019265 1.8131100 1.8489401 1.9446327 1.9446327 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41762 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4250 6.4708 6.0488 0.0291 2.1339 4.3369 0.0000 1.2714 1.1736 1.2093 2.3945 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3244 0.0820 0.3984 0.1101 5.9560 0.2106 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.881076 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769563 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559610.0102 0.0092 0.5277 1.0319 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4628 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5392 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.957259 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.085248 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06058318 1 5 9.28098300 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29429129 0.02233321 0.00159488 0.00173829 0.01233187 0.02233321 1.22040750 0.00061695 0.00131738 0.00091797 0.00159488 0.00061695 1.19754419 -0.00156024 0.03219793 0.00173829 0.00131738 -0.00156024 1.18225029 0.03247523 0.01233187 0.00091797 0.03219793 0.03247523 1.16608991 :NCOR 6.06028825 2 5 9.28053670 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29419463 -0.02251458 0.00174635 -0.00160604 0.01232726 -0.02251458 1.22040904 -0.00128591 0.00059935 -0.00092860 0.00174635 -0.00128591 1.18255223 0.00156763 0.03245877 -0.00160604 0.00059935 0.00156763 1.19706976 -0.03217429 0.01232726 -0.00092860 0.03245877 -0.03217429 1.16606259 # Ratio to renormalize= 1.000000032439 rho-rho_expected=-0.000002173438 :SUM : SUM OF EIGENVALUES = -92.023980512 :XSUM : SUM OF EIGENVALUES = -92.028385577 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.544034781 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.981680078 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590740280 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.864599728 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.354664347 # Tr(Sigma*G)/2= 69.834857743 # Tr(Sigma*G)/2-Phidc= -70.5198066035 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3909604615 # Tr(log(-Gimp))= -26.9899438654 # Eimpurity= -94.2287972426 69.834857743 :XEORB -4.73264871737 :EORB -10.3662212795 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536245597 Ry :2S 001: 2S -59.469984127 Ry :2PP001: 2P* -51.171230428 Ry :2P 001: 2P -50.253889376 Ry :3S 001: 3S -6.129405235 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.424259975 0.000000000 0.000000000 740.424259975 :1S 002: 1S -860.276478058 Ry :2S 002: 2S -108.409516347 Ry :2PP002: 2P* -96.766011973 Ry :2P 002: 2P -94.078736662 Ry :3S 002: 3S -13.166642432 Ry :3PP002: 3P* -9.255632063 Ry :3P 002: 3P -8.886592988 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071006919 Ry :2S 003: 2S -25.192645565 Ry :2PP003: 2P* -19.947890997 Ry :2P 003: 2P -19.735320179 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520104 0.000000 14883.362725 14889.882829 :RTO002: 2 39.812828 0.000000 34991.543441 35031.356269 :RTO003: 3 46.725592 0.000000 5093.991499 5140.717092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742289 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687050 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687045 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241158 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000012 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000020 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000008 :DIS : CHARGE DISTANCE ( 0.0000020 for atom 2 spin 1) 0.0000014 :BIG check (qbig,qrms,qtot) 0.660D-06 0.107D-05 0.144D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 7.557979425329633E-015 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.388D-05 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.872D-05 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.423D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.400D+00 0.200D+00 0.226D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.230 RED 0.120 PRED 0.172 NEXT 0.442 :INFO : DMIXM and Projections 0.200D+00 0.442D+00 :DIRP : |BROYD|= 0.405D-05 |PRATT|= 0.193D-05 ANGLE= 4.7 DEGREES :DIRB : |BROYD|= 0.844D-05 |PRATT|= 0.403D-05 ANGLE= 22.3 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7777954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803397 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687046 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241160 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72515606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.147 0.000 0.000 -225.147 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.147 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.147312260 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30403E+00 :EFG001: EFG = 0.80576 *10**21 V / m**2 V20 TOT/SRF= 0.69781 -0.04368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40288 0.00000 0.00000 -0.40288 0.00000 0.00000 0.00000 -0.40288 0.00000 0.00000 -0.40288 0.00000 0.00000 0.00000 0.80576 0.00000 0.00000 0.80576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93882 *10**21 V / m**2 V20 TOT/SRF= -1.67907 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96941 0.00000 0.00000 0.96941 0.00000 0.00000 0.00000 0.96941 0.00000 0.00000 0.96941 0.00000 0.00000 0.00000 -1.93882 0.00000 0.00000 -1.93882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36252E+00 :EFG003: EFG = -1.12469 *10**21 V / m**2 V20 TOT/SRF= -0.97401 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 0.56235 0.00000 0.00000 0.56235 0.00000 0.00000 0.00000 -1.12469 0.00000 0.00000 -1.12469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.555051844 0.000000000 0.000000000 -965.555051844 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198391E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198391E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479625E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479625E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948777E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948777E-02 :DEN : DENSITY INTEGRAL = -6463.75976663 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11836 -0.11836 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72007 -0.11836 -0.60171 v5,v5c,v5x -0.72007 -0.11836 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69984 v5,v5c,v5x -1.54046 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1760 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 170 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401418 -3.6401418 -3.6333642 -3.6333642 -3.6278856 :EIG00006: -3.6263949 -2.1735528 -2.1734025 -2.1730001 -2.1730001 :EIG00011: -2.1729317 -2.1729317 -2.1723874 -2.1723592 -2.1718757 :EIG00016: -2.1718141 -1.8278252 -0.6218011 -0.6100481 -0.6100481 :EIG00021: -0.4977721 -0.3871315 0.0138345 0.0575872 0.0908414 :EIG00026: 0.0908414 0.1033472 0.1875744 0.1875744 0.2279039 :EIG00031: 0.2507565 0.2596895 0.3046272 0.3358241 0.3358241 :EIG00036: 0.5063287 0.5571394 0.5571394 0.6214815 0.6780193 :EIG00041: 0.7196211 0.7768128 0.7860416 0.8964792 0.8964792 :EIG00046: 0.9782655 1.0164825 1.1124397 1.1124397 1.1410111 :EIG00051: 1.1766151 1.1766151 1.2379805 1.2586785 1.3678301 :EIG00056: 1.3678301 1.3715293 1.3807169 1.4343681 1.6628028 :EIG00061: 1.6969632 1.7314118 1.7445717 1.7445717 1.8019265 :EIG00066: 1.8019265 1.8131099 1.8489400 1.9446327 1.9446327 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41775 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0481 0.0291 2.1340 4.3369 0.0000 1.2707 1.1738 1.2089 2.3948 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0821 0.3984 0.1102 5.9554 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.886618 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559910.0102 0.0092 0.5278 1.0322 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5395 0.1153 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.943222 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1854 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084516 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.05993129 1 5 9.26986411 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29358600 0.02235720 0.00160496 0.00174701 0.01231963 0.02235720 1.21994032 0.00062089 0.00131593 0.00092114 0.00160496 0.00062089 1.19715187 -0.00153101 0.03179757 0.00174701 0.00131593 -0.00153101 1.18294820 0.03226108 0.01231963 0.00092114 0.03179757 0.03226108 1.16630490 :NCOR 6.05968704 2 5 9.26949872 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29350603 -0.02247789 0.00174695 -0.00161851 0.01232161 -0.02247789 1.21993946 -0.00129337 0.00060855 -0.00092844 0.00174695 -0.00129337 1.18243494 0.00154257 0.03224169 -0.00161851 0.00060855 0.00154257 1.19751167 -0.03179275 0.01232161 -0.00092844 0.03224169 -0.03179275 1.16629494 # Ratio to renormalize= 1.000000032306 rho-rho_expected=-0.000002164528 :SUM : SUM OF EIGENVALUES = -92.022812718 :XSUM : SUM OF EIGENVALUES = -92.027251991 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542406511 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979275066 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590383436 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865257445 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345088365 # Tr(Sigma*G)/2= 69.8215926584 # Tr(Sigma*G)/2-Phidc= -70.5234957062 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3877554401 # Tr(log(-Gimp))= -27.0126098372 # Eimpurity= -94.2157170266 69.8215926584 :XEORB -4.73241315263 :EORB -10.3667635676 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536245510 Ry :2S 001: 2S -59.469984029 Ry :2PP001: 2P* -51.171230327 Ry :2P 001: 2P -50.253889275 Ry :3S 001: 3S -6.129405298 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.413652647 0.000000000 0.000000000 740.413652647 :1S 002: 1S -860.276478808 Ry :2S 002: 2S -108.409517001 Ry :2PP002: 2P* -96.766012648 Ry :2P 002: 2P -94.078737335 Ry :3S 002: 3S -13.166642715 Ry :3PP002: 3P* -9.255632342 Ry :3P 002: 3P -8.886593259 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.071006428 Ry :2S 003: 2S -25.192645206 Ry :2PP003: 2P* -19.947890624 Ry :2P 003: 2P -19.735319807 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914253 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520928 0.000000 14883.362723 14889.883651 :RTO002: 2 39.813495 0.000000 34991.543452 35031.356947 :RTO003: 3 46.725765 0.000000 5093.991498 5140.717263 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7747109 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9797749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7690052 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241611 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7777954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803397 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687046 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241160 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003704 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001923 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000252 :DIS : CHARGE DISTANCE ( 0.0003704 for atom 1 spin 1) 0.0002302 :BIG check (qbig,qrms,qtot) 0.123D-03 0.187D-03 0.230D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.276588668647613E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19180 DISTAN 0.505D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.213D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :MIX : PRATT REGULARIZATION: 5.00E-04 GREED: 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803256 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687121 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72452509 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.141 0.000 0.000 -225.141 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.141 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.141399197 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30402E+00 :EFG001: EFG = 0.80589 *10**21 V / m**2 V20 TOT/SRF= 0.69792 -0.04369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40294 0.00000 0.00000 -0.40294 0.00000 0.00000 0.00000 -0.40294 0.00000 0.00000 -0.40294 0.00000 0.00000 0.00000 0.80589 0.00000 0.00000 0.80589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93847 *10**21 V / m**2 V20 TOT/SRF= -1.67877 0.00572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96924 0.00000 0.00000 0.96924 0.00000 0.00000 0.00000 0.96924 0.00000 0.00000 0.96924 0.00000 0.00000 0.00000 -1.93847 0.00000 0.00000 -1.93847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36253E+00 :EFG003: EFG = -1.12467 *10**21 V / m**2 V20 TOT/SRF= -0.97399 -0.03390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56234 0.00000 0.00000 0.56234 0.00000 0.00000 0.00000 0.56234 0.00000 0.00000 0.56234 0.00000 0.00000 0.00000 -1.12467 0.00000 0.00000 -1.12467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.714342471 0.000000000 0.000000000 -965.714342471 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198410E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198410E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479651E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479651E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948786E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948786E-02 :DEN : DENSITY INTEGRAL = -6463.75917557 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11835 -0.11835 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72006 -0.11835 -0.60171 v5,v5c,v5x -0.72006 -0.11835 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69984 v5,v5c,v5x -1.54046 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 163 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8668 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 145 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401603 -3.6401603 -3.6333828 -3.6333828 -3.6279043 :EIG00006: -3.6264137 -2.1735486 -2.1733983 -2.1729961 -2.1729961 :EIG00011: -2.1729277 -2.1729277 -2.1723832 -2.1723550 -2.1718716 :EIG00016: -2.1718100 -1.8278184 -0.6217950 -0.6100411 -0.6100411 :EIG00021: -0.4977748 -0.3871323 0.0138295 0.0575770 0.0908295 :EIG00026: 0.0908295 0.1033312 0.1875625 0.1875625 0.2278883 :EIG00031: 0.2507477 0.2596721 0.3046094 0.3358160 0.3358160 :EIG00036: 0.5063268 0.5571358 0.5571358 0.6214817 0.6780232 :EIG00041: 0.7196151 0.7768064 0.7860439 0.8964795 0.8964795 :EIG00046: 0.9782655 1.0164892 1.1124414 1.1124414 1.1410125 :EIG00051: 1.1766150 1.1766150 1.2379801 1.2586805 1.3678283 :EIG00056: 1.3678283 1.3715286 1.3807162 1.4343643 1.6628017 :EIG00061: 1.6969594 1.7314157 1.7445709 1.7445709 1.8019264 :EIG00066: 1.8019264 1.8131110 1.8489413 1.9446340 1.9446340 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41773 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.980792 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0482 0.0291 2.1340 4.3369 0.0000 1.2707 1.1739 1.2089 2.3948 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0927 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9555 0.2107 0.0225 0.1491 :VZZ001: EFG INSIDE SPHERE 1 = 0.886311 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769817 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559910.0102 0.0092 0.5277 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1030 1.5395 0.1152 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.942780 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724152 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1854 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084462 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06003584 1 5 9.27002515 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29360194 0.02235728 0.00160556 0.00174957 0.01231845 0.02235728 1.21995000 0.00062092 0.00131603 0.00092112 0.00160556 0.00062092 1.19718121 -0.00153124 0.03179959 0.00174957 0.00131603 -0.00153124 1.18297723 0.03225911 0.01231845 0.00092112 0.03179959 0.03225911 1.16632547 :NCOR 6.05979161 2 5 9.26965979 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29352196 -0.02247796 0.00174952 -0.00161911 0.01232043 -0.02247796 1.21994914 -0.00129348 0.00060857 -0.00092843 0.00174952 -0.00129348 1.18246400 0.00154280 0.03223972 -0.00161911 0.00060857 0.00154280 1.19754099 -0.03179477 0.01232043 -0.00092843 0.03223972 -0.03179477 1.16631552 # Ratio to renormalize= 1.000000032124 rho-rho_expected=-0.000002152305 :SUM : SUM OF EIGENVALUES = -92.023167424 :XSUM : SUM OF EIGENVALUES = -92.027606880 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542684077 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979570315 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590720643 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865591464 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345088365 # Tr(Sigma*G)/2= 69.8215926584 # Tr(Sigma*G)/2-Phidc= -70.5234957062 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3877554401 # Tr(log(-Gimp))= -27.0126098372 # Eimpurity= -94.2157170266 69.8215926584 :XEORB -4.73241315263 :EORB -10.3667635676 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536268136 Ry :2S 001: 2S -59.470006449 Ry :2PP001: 2P* -51.171252822 Ry :2P 001: 2P -50.253911763 Ry :3S 001: 3S -6.129424295 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.501248059 0.000000000 0.000000000 740.501248059 :1S 002: 1S -860.276473089 Ry :2S 002: 2S -108.409511835 Ry :2PP002: 2P* -96.766007397 Ry :2P 002: 2P -94.078732096 Ry :3S 002: 3S -13.166638416 Ry :3PP002: 3P* -9.255628064 Ry :3P 002: 3P -8.886589002 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070999117 Ry :2S 003: 2S -25.192638025 Ry :2PP003: 2P* -19.947883428 Ry :2P 003: 2P -19.735312612 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.520991 0.000000 14883.362807 14889.883797 :RTO002: 2 39.813422 0.000000 34991.543418 35031.356840 :RTO003: 3 46.725731 0.000000 5093.991496 5140.717227 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7745806 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9798904 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7689593 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9803256 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687121 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001574 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000190 :DIS : CHARGE DISTANCE ( 0.0002427 for atom 1 spin 1) 0.0001639 :BIG check (qbig,qrms,qtot) 0.809D-04 0.130D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 1.054538601171893E-010 5 :PLANE: INTERSTITIAL TOTAL 11.19181 DISTAN 0.459D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.175D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.372D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.302D-01 0.200D+00 0.124D+00 0.302D-01 :DIRM : MEMORY 1/8 RESCALE 3.716 RED 0.828 PRED 1.000 NEXT 0.804 :INFO : DMIXM and Projections 0.302D-01 0.804D+00 :DIRP : |BROYD|= 0.777D-04 |PRATT|= 0.303D-04 ANGLE= 0.7 DEGREES :DIRB : |BROYD|= 0.283D-03 |PRATT|= 0.111D-03 ANGLE= 1.9 DEGREES :MIX : MSEC1 REGULARIZATION: 1.00E-12 GREED: 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778328 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802927 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687310 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241197 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72456782 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.213 0.000 0.000 -225.213 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.213 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.213094412 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30400E+00 :EFG001: EFG = 0.80626 *10**21 V / m**2 V20 TOT/SRF= 0.69824 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40313 0.00000 0.00000 -0.40313 0.00000 0.00000 0.00000 -0.40313 0.00000 0.00000 -0.40313 0.00000 0.00000 0.00000 0.80626 0.00000 0.00000 0.80626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93736 *10**21 V / m**2 V20 TOT/SRF= -1.67780 0.00573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96868 0.00000 0.00000 0.96868 0.00000 0.00000 0.00000 0.96868 0.00000 0.00000 0.96868 0.00000 0.00000 0.00000 -1.93736 0.00000 0.00000 -1.93736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36254E+00 :EFG003: EFG = -1.12460 *10**21 V / m**2 V20 TOT/SRF= -0.97393 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56230 0.00000 0.00000 0.56230 0.00000 0.00000 0.00000 0.56230 0.00000 0.00000 0.56230 0.00000 0.00000 0.00000 -1.12460 0.00000 0.00000 -1.12460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.083850752 0.000000000 0.000000000 -966.083850752 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198465E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198465E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479748E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479748E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948810E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948810E-02 :DEN : DENSITY INTEGRAL = -6463.75808645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11834 -0.11834 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72004 -0.11834 -0.60171 v5,v5c,v5x -0.72004 -0.11834 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69984 v5,v5c,v5x -1.54046 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 121 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 142 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401997 -3.6401997 -3.6334222 -3.6334222 -3.6279447 :EIG00006: -3.6264540 -2.1735382 -2.1733879 -2.1729861 -2.1729861 :EIG00011: -2.1729177 -2.1729177 -2.1723728 -2.1723446 -2.1718617 :EIG00016: -2.1718001 -1.8278023 -0.6217806 -0.6100247 -0.6100247 :EIG00021: -0.4977808 -0.3871340 0.0138185 0.0575545 0.0908034 :EIG00026: 0.0908034 0.1032962 0.1875367 0.1875367 0.2278546 :EIG00031: 0.2507290 0.2596349 0.3045711 0.3357984 0.3357984 :EIG00036: 0.5063231 0.5571287 0.5571287 0.6214823 0.6780325 :EIG00041: 0.7196019 0.7767921 0.7860495 0.8964802 0.8964802 :EIG00046: 0.9782657 1.0165051 1.1124457 1.1124457 1.1410159 :EIG00051: 1.1766150 1.1766150 1.2379795 1.2586855 1.3678244 :EIG00056: 1.3678244 1.3715275 1.3807145 1.4343561 1.6627990 :EIG00061: 1.6969505 1.7314252 1.7445694 1.7445694 1.8019265 :EIG00066: 1.8019265 1.8131139 1.8489444 1.9446372 1.9446372 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41770 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981044 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3369 0.0000 1.2707 1.1739 1.2089 2.3950 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9557 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.885525 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769715 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5277 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1273 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5394 0.1152 0.0526 0.1864 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.941820 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724132 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0585 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084336 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06026138 1 5 9.27037255 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29363738 0.02235742 0.00160686 0.00175511 0.01231585 0.02235742 1.21996935 0.00062098 0.00131633 0.00092107 0.00160686 0.00062098 1.19724506 -0.00153182 0.03180409 0.00175511 0.00131633 -0.00153182 1.18304044 0.03225495 0.01231585 0.00092107 0.03180409 0.03225495 1.16636915 :NCOR 6.06001719 2 5 9.27000726 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29355742 -0.02247811 0.00175506 -0.00162042 0.01231783 -0.02247811 1.21996849 -0.00129378 0.00060864 -0.00092838 0.00175506 -0.00129378 1.18252727 0.00154338 0.03223554 -0.00162042 0.00060864 0.00154338 1.19760482 -0.03179925 0.01231783 -0.00092838 0.03223554 -0.03179925 1.16635919 # Ratio to renormalize= 1.000000032330 rho-rho_expected=-0.000002166127 :SUM : SUM OF EIGENVALUES = -92.023895937 :XSUM : SUM OF EIGENVALUES = -92.028335798 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543242186 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980171170 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591406814 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.866274260 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345088365 # Tr(Sigma*G)/2= 69.8215926584 # Tr(Sigma*G)/2-Phidc= -70.5234957062 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3877554401 # Tr(log(-Gimp))= -27.0126098372 # Eimpurity= -94.2157170266 69.8215926584 :XEORB -4.73241315263 :EORB -10.3667635676 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536312421 Ry :2S 001: 2S -59.470050991 Ry :2PP001: 2P* -51.171297385 Ry :2P 001: 2P -50.253956323 Ry :3S 001: 3S -6.129464672 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.704292312 0.000000000 0.000000000 740.704292312 :1S 002: 1S -860.276459140 Ry :2S 002: 2S -108.409499235 Ry :2PP002: 2P* -96.765994595 Ry :2P 002: 2P -94.078719321 Ry :3S 002: 3S -13.166627802 Ry :3PP002: 3P* -9.255617499 Ry :3P 002: 3P -8.886578485 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070981956 Ry :2S 003: 2S -25.192621141 Ry :2PP003: 2P* -19.947866511 Ry :2P 003: 2P -19.735295698 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909830 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521143 0.000000 14883.362921 14889.884063 :RTO002: 2 39.813247 0.000000 34991.543338 35031.356586 :RTO003: 3 46.725653 0.000000 5093.991492 5140.717145 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7743000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801420 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688580 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241323 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778328 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802927 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687310 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241197 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002025 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000800 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000057 :DIS : CHARGE DISTANCE ( 0.0002025 for atom 1 spin 1) 0.0001141 :BIG check (qbig,qrms,qtot) 0.675D-04 0.974D-04 0.114D-03 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 6.607836691009713E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19182 DISTAN 0.363D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.135D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.367D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Bounds 0.389D-01 0.200D+00 0.121D+00 0.389D-01 :DIRM : MEMORY 2/8 RESCALE 3.671 RED 0.776 PRED 0.804 NEXT 0.828 :INFO : DMIXM and Projections 0.389D-01 0.828D+00 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.305D-04 ANGLE= 2.8 DEGREES :DIRB : |BROYD|= 0.429D-03 |PRATT|= 0.111D-03 ANGLE= 6.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802764 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687473 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72466072 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.380 0.000 0.000 -225.380 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.380 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.379558440 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30399E+00 :EFG001: EFG = 0.80680 *10**21 V / m**2 V20 TOT/SRF= 0.69871 -0.04373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40340 0.00000 0.00000 -0.40340 0.00000 0.00000 0.00000 -0.40340 0.00000 0.00000 -0.40340 0.00000 0.00000 0.00000 0.80680 0.00000 0.00000 0.80680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11533E+00 :EFG002: EFG = -1.93528 *10**21 V / m**2 V20 TOT/SRF= -1.67600 0.00574 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96764 0.00000 0.00000 0.96764 0.00000 0.00000 0.00000 0.96764 0.00000 0.00000 0.96764 0.00000 0.00000 0.00000 -1.93528 0.00000 0.00000 -1.93528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36255E+00 :EFG003: EFG = -1.12447 *10**21 V / m**2 V20 TOT/SRF= -0.97382 -0.03388 V22 TOT/SRF= 0.00000 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 -1.12447 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.242820577 0.000000000 0.000000000 -966.242820577 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198532E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198532E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479987E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4479987E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948835E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948835E-02 :DEN : DENSITY INTEGRAL = -6463.75896057 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11833 -0.11833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72003 -0.11833 -0.60171 v5,v5c,v5x -0.72003 -0.11833 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69984 v5,v5c,v5x -1.54046 -0.84062 -0.69984 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 133 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 168 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 140 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6402006 -3.6402006 -3.6334231 -3.6334231 -3.6279479 :EIG00006: -3.6264573 -2.1735298 -2.1733795 -2.1729784 -2.1729784 :EIG00011: -2.1729099 -2.1729099 -2.1723644 -2.1723362 -2.1718542 :EIG00016: -2.1717926 -1.8277937 -0.6217728 -0.6100160 -0.6100160 :EIG00021: -0.4977832 -0.3871334 0.0138163 0.0575507 0.0907994 :EIG00026: 0.0907994 0.1032906 0.1875333 0.1875333 0.2278504 :EIG00031: 0.2507286 0.2596322 0.3045683 0.3357951 0.3357951 :EIG00036: 0.5063247 0.5571311 0.5571311 0.6214832 0.6780379 :EIG00041: 0.7195998 0.7767881 0.7860538 0.8964811 0.8964811 :EIG00046: 0.9782669 1.0165137 1.1124490 1.1124490 1.1410182 :EIG00051: 1.1766156 1.1766156 1.2379804 1.2586891 1.3678234 :EIG00056: 1.3678234 1.3715281 1.3807140 1.4343548 1.6627982 :EIG00061: 1.6969466 1.7314309 1.7445696 1.7445696 1.8019271 :EIG00066: 1.8019271 1.8131162 1.8489466 1.9446394 1.9446394 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41770 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3369 0.0000 1.2708 1.1739 1.2089 2.3950 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9557 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.884765 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769692 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559810.0102 0.0092 0.5277 1.0321 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0743 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5394 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.941715 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724127 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084271 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06028444 1 5 9.27040795 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29364700 0.02235722 0.00160709 0.00175594 0.01231527 0.02235722 1.21996329 0.00062103 0.00131638 0.00092104 0.00160709 0.00062103 1.19725451 -0.00153224 0.03180525 0.00175594 0.00131638 -0.00153224 1.18305001 0.03225440 0.01231527 0.00092104 0.03180525 0.03225440 1.16636963 :NCOR 6.06004027 2 5 9.27004268 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29356705 -0.02247791 0.00175589 -0.00162064 0.01231725 -0.02247791 1.21996243 -0.00129383 0.00060868 -0.00092834 0.00175589 -0.00129383 1.18253685 0.00154379 0.03223500 -0.00162064 0.00060868 0.00154379 1.19761426 -0.03180040 0.01231725 -0.00092834 0.03223500 -0.03180040 1.16635968 # Ratio to renormalize= 1.000000032019 rho-rho_expected=-0.000002145300 :SUM : SUM OF EIGENVALUES = -92.023771223 :XSUM : SUM OF EIGENVALUES = -92.028211255 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.543079637 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.980036772 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.591254120 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.866139258 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345088365 # Tr(Sigma*G)/2= 69.8215926584 # Tr(Sigma*G)/2-Phidc= -70.5234957062 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3877554401 # Tr(log(-Gimp))= -27.0126098372 # Eimpurity= -94.2157170266 69.8215926584 :XEORB -4.73241315263 :EORB -10.3667635676 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536293163 Ry :2S 001: 2S -59.470035327 Ry :2PP001: 2P* -51.171280996 Ry :2P 001: 2P -50.253940003 Ry :3S 001: 3S -6.129465485 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.790692621 0.000000000 0.000000000 740.790692621 :1S 002: 1S -860.276449240 Ry :2S 002: 2S -108.409490269 Ry :2PP002: 2P* -96.765985509 Ry :2P 002: 2P -94.078710250 Ry :3S 002: 3S -13.166619534 Ry :3PP002: 3P* -9.255609260 Ry :3P 002: 3P -8.886570266 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070973206 Ry :2S 003: 2S -25.192612373 Ry :2PP003: 2P* -19.947857745 Ry :2P 003: 2P -19.735286931 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909829 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521248 0.000000 14883.362587 14889.883835 :RTO002: 2 39.813137 0.000000 34991.543300 35031.356437 :RTO003: 3 46.725630 0.000000 5093.991492 5140.717123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742751 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9801803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7688348 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241269 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802764 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687473 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000553 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000031 :DIS : CHARGE DISTANCE ( 0.0001454 for atom 1 spin 1) 0.0000809 :BIG check (qbig,qrms,qtot) 0.485D-04 0.696D-04 0.809D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.327483925687451E-011 5 :PLANE: INTERSTITIAL TOTAL 11.19183 DISTAN 0.294D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.107D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.364D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Bounds 0.492D-01 0.200D+00 0.220D+00 0.492D-01 :DIRM : MEMORY 3/8 RESCALE 3.639 RED 0.792 PRED 0.828 NEXT 0.454 :INFO : DMIXM and Projections 0.492D-01 0.454D+00 :DIRP : |BROYD|= 0.347D-03 |PRATT|= 0.309D-04 ANGLE= 1.8 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.111D-03 ANGLE= 7.0 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778237 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687944 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241244 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72467378 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.452 0.000 0.000 -225.452 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.452 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.452127956 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30394E+00 :EFG001: EFG = 0.80836 *10**21 V / m**2 V20 TOT/SRF= 0.70006 -0.04378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40418 0.00000 0.00000 -0.40418 0.00000 0.00000 0.00000 -0.40418 0.00000 0.00000 -0.40418 0.00000 0.00000 0.00000 0.80836 0.00000 0.00000 0.80836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92868 *10**21 V / m**2 V20 TOT/SRF= -1.67029 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96434 0.00000 0.00000 0.96434 0.00000 0.00000 0.00000 0.96434 0.00000 0.00000 0.96434 0.00000 0.00000 0.00000 -1.92868 0.00000 0.00000 -1.92868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36257E+00 :EFG003: EFG = -1.12404 *10**21 V / m**2 V20 TOT/SRF= -0.97345 -0.03387 V22 TOT/SRF= 0.00000 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 -1.12404 0.00000 0.00000 -1.12404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.580760778 0.000000000 0.000000000 -966.580760778 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198727E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198727E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480746E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480746E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948905E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948905E-02 :DEN : DENSITY INTEGRAL = -6463.76178811 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11830 -0.11830 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72001 -0.11830 -0.60171 v5,v5c,v5x -0.72001 -0.11830 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69985 v5,v5c,v5x -1.54046 -0.84062 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 123 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 164 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6527 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 144 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401959 -3.6401959 -3.6334181 -3.6334181 -3.6279503 :EIG00006: -3.6264596 -2.1735057 -2.1733554 -2.1729565 -2.1729565 :EIG00011: -2.1728881 -2.1728881 -2.1723403 -2.1723121 -2.1718330 :EIG00016: -2.1717714 -1.8277719 -0.6217528 -0.6099937 -0.6099937 :EIG00021: -0.4977884 -0.3871304 0.0138115 0.0575437 0.0907928 :EIG00026: 0.0907928 0.1032808 0.1875282 0.1875282 0.2278440 :EIG00031: 0.2507306 0.2596314 0.3045672 0.3357889 0.3357889 :EIG00036: 0.5063302 0.5571401 0.5571401 0.6214860 0.6780518 :EIG00041: 0.7195965 0.7767789 0.7860652 0.8964837 0.8964837 :EIG00046: 0.9782704 1.0165355 1.1124579 1.1124579 1.1410244 :EIG00051: 1.1766174 1.1766174 1.2379832 1.2586987 1.3678211 :EIG00056: 1.3678211 1.3715302 1.3807134 1.4343531 1.6627969 :EIG00061: 1.6969371 1.7314457 1.7445709 1.7445709 1.8019291 :EIG00066: 1.8019291 1.8131223 1.8489524 1.9446454 1.9446454 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41770 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3369 0.0000 1.2708 1.1739 1.2089 2.3950 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4534 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9558 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.882497 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1726 0.0003 -2.1272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.941661 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724115 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084118 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06031319 1 5 9.27045173 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29367111 0.02235658 0.00160741 0.00175715 0.01231409 0.02235658 1.21994155 0.00062114 0.00131649 0.00092096 0.00160741 0.00062114 1.19727147 -0.00153347 0.03180779 0.00175715 0.00131649 -0.00153347 1.18306732 0.03225371 0.01231409 0.00092096 0.03180779 0.03225371 1.16636175 :NCOR 6.06006905 2 5 9.27008650 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29359117 -0.02247727 0.00175710 -0.00162095 0.01231606 -0.02247727 1.21994069 -0.00129395 0.00060879 -0.00092826 0.00175710 -0.00129395 1.18255418 0.00154503 0.03223430 -0.00162095 0.00060879 0.00154503 1.19763122 -0.03180294 0.01231606 -0.00092826 0.03223430 -0.03180294 1.16635179 # Ratio to renormalize= 1.000000031991 rho-rho_expected=-0.000002143391 :SUM : SUM OF EIGENVALUES = -92.023245789 :XSUM : SUM OF EIGENVALUES = -92.027686220 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542472166 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979504649 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590653738 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865591609 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345088365 # Tr(Sigma*G)/2= 69.8215926584 # Tr(Sigma*G)/2-Phidc= -70.5234957062 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3877554401 # Tr(log(-Gimp))= -27.0126098372 # Eimpurity= -94.2157170266 69.8215926584 :XEORB -4.73241315263 :EORB -10.3667635676 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536228231 Ry :2S 001: 2S -59.469980494 Ry :2PP001: 2P* -51.171224071 Ry :2P 001: 2P -50.253883279 Ry :3S 001: 3S -6.129460363 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.972588193 0.000000000 0.000000000 740.972588193 :1S 002: 1S -860.276422124 Ry :2S 002: 2S -108.409465623 Ry :2PP002: 2P* -96.765960561 Ry :2P 002: 2P -94.078685343 Ry :3S 002: 3S -13.166596088 Ry :3PP002: 3P* -9.255585886 Ry :3P 002: 3P -8.886546932 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070951502 Ry :2S 003: 2S -25.192590444 Ry :2PP003: 2P* -19.947835840 Ry :2P 003: 2P -19.735265025 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914251 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521534 0.000000 14883.361580 14889.883114 :RTO002: 2 39.812817 0.000000 34991.543215 35031.356033 :RTO003: 3 46.725581 0.000000 5093.991494 5140.717075 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802494 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687825 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241149 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778237 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687944 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241244 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000745 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000264 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0000745 for atom 1 spin 1) 0.0000419 :BIG check (qbig,qrms,qtot) 0.248D-04 0.354D-04 0.419D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 8.407181194555633E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19184 DISTAN 0.130D-03 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.456D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.361D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Bounds 0.983D-01 0.200D+00 0.110D+00 0.983D-01 :DIRM : MEMORY 4/8 RESCALE 3.606 RED 0.427 PRED 0.454 NEXT 0.906 :INFO : DMIXM and Projections 0.983D-01 0.906D+00 :DIRP : |BROYD|= 0.503D-04 |PRATT|= 0.270D-04 ANGLE= 12.6 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.948D-04 ANGLE= 17.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687949 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241233 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72469610 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.608 0.000 0.000 -225.608 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.608 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.608172585 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30395E+00 :EFG001: EFG = 0.80825 *10**21 V / m**2 V20 TOT/SRF= 0.69996 -0.04377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40412 0.00000 0.00000 -0.40412 0.00000 0.00000 0.00000 -0.40412 0.00000 0.00000 -0.40412 0.00000 0.00000 0.00000 0.80825 0.00000 0.00000 0.80825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92762 *10**21 V / m**2 V20 TOT/SRF= -1.66937 0.00576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96381 0.00000 0.00000 0.96381 0.00000 0.00000 0.00000 0.96381 0.00000 0.00000 0.96381 0.00000 0.00000 0.00000 -1.92762 0.00000 0.00000 -1.92762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36257E+00 :EFG003: EFG = -1.12396 *10**21 V / m**2 V20 TOT/SRF= -0.97337 -0.03388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56198 0.00000 0.00000 0.56198 0.00000 0.00000 0.00000 0.56198 0.00000 0.00000 0.56198 0.00000 0.00000 0.00000 -1.12396 0.00000 0.00000 -1.12396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 966.352248407 0.000000000 0.000000000 -966.352248407 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198714E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198714E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480870E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4480870E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948902E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948902E-02 :DEN : DENSITY INTEGRAL = -6463.76172380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11831 -0.11831 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72002 -0.11831 -0.60171 v5,v5c,v5x -0.72002 -0.11831 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69985 v5,v5c,v5x -1.54046 -0.84062 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 134 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 147 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 142 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6527 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401925 -3.6401925 -3.6334147 -3.6334147 -3.6279476 :EIG00006: -3.6264569 -2.1735059 -2.1733556 -2.1729571 -2.1729571 :EIG00011: -2.1728887 -2.1728887 -2.1723406 -2.1723124 -2.1718336 :EIG00016: -2.1717720 -1.8277767 -0.6217569 -0.6099987 -0.6099987 :EIG00021: -0.4977856 -0.3871285 0.0138125 0.0575468 0.0907961 :EIG00026: 0.0907961 0.1032849 0.1875316 0.1875316 0.2278469 :EIG00031: 0.2507312 0.2596354 0.3045707 0.3357918 0.3357918 :EIG00036: 0.5063304 0.5571410 0.5571410 0.6214864 0.6780491 :EIG00041: 0.7195993 0.7767812 0.7860634 0.8964832 0.8964832 :EIG00046: 0.9782700 1.0165306 1.1124568 1.1124568 1.1410233 :EIG00051: 1.1766172 1.1766172 1.2379833 1.2586972 1.3678214 :EIG00056: 1.3678214 1.3715298 1.3807149 1.4343551 1.6627987 :EIG00061: 1.6969398 1.7314424 1.7445718 1.7445718 1.8019290 :EIG00066: 1.8019290 1.8131214 1.8489512 1.9446445 1.9446445 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41770 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981130 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3369 0.0000 1.2708 1.1739 1.2089 2.3950 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5886 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9558 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.882340 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1726 0.0003 -2.1272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.941951 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084185 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06029788 1 5 9.27042774 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29367183 0.02235657 0.00160703 0.00175605 0.01231451 0.02235657 1.21994133 0.00062110 0.00131648 0.00092097 0.00160703 0.00062110 1.19726675 -0.00153359 0.03180704 0.00175605 0.00131648 -0.00153359 1.18306232 0.03225447 0.01231451 0.00092097 0.03180704 0.03225447 1.16635564 :NCOR 6.06005373 2 5 9.27006251 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29359189 -0.02247725 0.00175600 -0.00162058 0.01231648 -0.02247725 1.21994047 -0.00129393 0.00060876 -0.00092828 0.00175600 -0.00129393 1.18254917 0.00154514 0.03223506 -0.00162058 0.00060876 0.00154514 1.19762651 -0.03180219 0.01231648 -0.00092828 0.03223506 -0.03180219 1.16634568 # Ratio to renormalize= 1.000000032251 rho-rho_expected=-0.000002160786 :SUM : SUM OF EIGENVALUES = -92.023178335 :XSUM : SUM OF EIGENVALUES = -92.027618682 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542421762 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979444111 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590596333 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865529334 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345088365 # Tr(Sigma*G)/2= 69.8215926584 # Tr(Sigma*G)/2-Phidc= -70.5234957062 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3877554401 # Tr(log(-Gimp))= -27.0126098372 # Eimpurity= -94.2157170266 69.8215926584 :XEORB -4.73241315263 :EORB -10.3667635676 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536231037 Ry :2S 001: 2S -59.469981007 Ry :2PP001: 2P* -51.171224925 Ry :2P 001: 2P -50.253884101 Ry :3S 001: 3S -6.129457326 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.845061725 0.000000000 0.000000000 740.845061725 :1S 002: 1S -860.276424807 Ry :2S 002: 2S -108.409467858 Ry :2PP002: 2P* -96.765962888 Ry :2P 002: 2P -94.078687658 Ry :3S 002: 3S -13.166596711 Ry :3PP002: 3P* -9.255586482 Ry :3P 002: 3P -8.886547493 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070957335 Ry :2S 003: 2S -25.192595982 Ry :2PP003: 2P* -19.947841413 Ry :2P 003: 2P -19.735270595 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909827 :CINT Core integral, Spin Up atom 2 17.99914251 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521507 0.000000 14883.361661 14889.883169 :RTO002: 2 39.812792 0.000000 34991.543267 35031.356059 :RTO003: 3 46.725599 0.000000 5093.991498 5140.717097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742788 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802281 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687893 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687949 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000733 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000163 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000039 :DIS : CHARGE DISTANCE ( 0.0000733 for atom 1 spin 1) 0.0000366 :BIG check (qbig,qrms,qtot) 0.244D-04 0.336D-04 0.366D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 4.901994620142893E-012 5 :PLANE: INTERSTITIAL TOTAL 11.19183 DISTAN 0.989D-04 % :CHARG: CLM CHARGE TOTAL 4.44278 DISTAN 0.379D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.361D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Bounds 0.119D+00 0.200D+00 0.433D+00 0.119D+00 :DIRM : MEMORY 5/8 RESCALE 3.611 RED 0.825 PRED 0.906 NEXT 0.231 :INFO : DMIXM and Projections 0.119D+00 0.231D+00 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.250D-04 ANGLE= 12.2 DEGREES :DIRB : |BROYD|= 0.595D-03 |PRATT|= 0.948D-04 ANGLE= 20.8 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778347 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802240 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687983 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241207 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72468849 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.507 0.000 0.000 -225.507 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.507 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.507186682 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30396E+00 :EFG001: EFG = 0.80771 *10**21 V / m**2 V20 TOT/SRF= 0.69949 -0.04377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40385 0.00000 0.00000 -0.40385 0.00000 0.00000 0.00000 -0.40385 0.00000 0.00000 -0.40385 0.00000 0.00000 0.00000 0.80771 0.00000 0.00000 0.80771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92395 *10**21 V / m**2 V20 TOT/SRF= -1.66619 0.00578 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96198 0.00000 0.00000 0.96198 0.00000 0.00000 0.00000 0.96198 0.00000 0.00000 0.96198 0.00000 0.00000 0.00000 -1.92395 0.00000 0.00000 -1.92395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36256E+00 :EFG003: EFG = -1.12367 *10**21 V / m**2 V20 TOT/SRF= -0.97313 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56184 0.00000 0.00000 0.56184 0.00000 0.00000 0.00000 0.56184 0.00000 0.00000 0.56184 0.00000 0.00000 0.00000 -1.12367 0.00000 0.00000 -1.12367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.752082865 0.000000000 0.000000000 -965.752082865 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198672E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198672E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481319E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481319E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948901E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948901E-02 :DEN : DENSITY INTEGRAL = -6463.76092922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11833 -0.11833 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72003 -0.11833 -0.60171 v5,v5c,v5x -0.72003 -0.11833 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69985 v5,v5c,v5x -1.54046 -0.84062 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 129 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 139 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 140 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401949 -3.6401949 -3.6334172 -3.6334172 -3.6279517 :EIG00006: -3.6264610 -2.1735061 -2.1733558 -2.1729583 -2.1729583 :EIG00011: -2.1728899 -2.1728899 -2.1723408 -2.1723126 -2.1718352 :EIG00016: -2.1717737 -1.8277874 -0.6217656 -0.6100097 -0.6100097 :EIG00021: -0.4977788 -0.3871240 0.0138122 0.0575495 0.0907985 :EIG00026: 0.0907985 0.1032868 0.1875339 0.1875339 0.2278455 :EIG00031: 0.2507268 0.2596357 0.3045693 0.3357954 0.3357954 :EIG00036: 0.5063293 0.5571406 0.5571406 0.6214878 0.6780429 :EIG00041: 0.7196039 0.7767842 0.7860592 0.8964818 0.8964818 :EIG00046: 0.9782687 1.0165198 1.1124542 1.1124542 1.1410202 :EIG00051: 1.1766163 1.1766163 1.2379832 1.2586938 1.3678214 :EIG00056: 1.3678214 1.3715279 1.3807189 1.4343587 1.6628037 :EIG00061: 1.6969460 1.7314348 1.7445740 1.7445740 1.8019288 :EIG00066: 1.8019288 1.8131190 1.8489481 1.9446423 1.9446423 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41770 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981138 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3369 0.0000 1.2708 1.1739 1.2089 2.3950 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9558 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.881833 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769641 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1726 0.0003 -2.1272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.942554 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724124 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084366 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06031833 1 5 9.27045807 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29368316 0.02235663 0.00160629 0.00175439 0.01231505 0.02235663 1.21994860 0.00062101 0.00131649 0.00092101 0.00160629 0.00062101 1.19727017 -0.00153404 0.03180599 0.00175439 0.00131649 -0.00153404 1.18306478 0.03225548 0.01231505 0.00092101 0.03180599 0.03225548 1.16635162 :NCOR 6.06007419 2 5 9.27009285 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29360323 -0.02247730 0.00175433 -0.00161984 0.01231703 -0.02247730 1.21994774 -0.00129394 0.00060867 -0.00092832 0.00175433 -0.00129394 1.18255163 0.00154559 0.03223608 -0.00161984 0.00060867 0.00154559 1.19762993 -0.03180115 0.01231703 -0.00092832 0.03223608 -0.03180115 1.16634166 # Ratio to renormalize= 1.000000032226 rho-rho_expected=-0.000002159132 :SUM : SUM OF EIGENVALUES = -92.023259504 :XSUM : SUM OF EIGENVALUES = -92.027699723 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542507306 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979507818 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590699212 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865613726 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345088365 # Tr(Sigma*G)/2= 69.8215926584 # Tr(Sigma*G)/2-Phidc= -70.5234957062 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3877554401 # Tr(log(-Gimp))= -27.0126098372 # Eimpurity= -94.2157170266 69.8215926584 :XEORB -4.73241315263 :EORB -10.3667635676 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536258663 Ry :2S 001: 2S -59.470000299 Ry :2PP001: 2P* -51.171245500 Ry :2P 001: 2P -50.253904560 Ry :3S 001: 3S -6.129460980 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.511811325 0.000000000 0.000000000 740.511811325 :1S 002: 1S -860.276431845 Ry :2S 002: 2S -108.409473764 Ry :2PP002: 2P* -96.765969033 Ry :2P 002: 2P -94.078693771 Ry :3S 002: 3S -13.166598091 Ry :3PP002: 3P* -9.255587781 Ry :3P 002: 3P -8.886548688 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070970170 Ry :2S 003: 2S -25.192608156 Ry :2PP003: 2P* -19.947853663 Ry :2P 003: 2P -19.735282841 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521456 0.000000 14883.362018 14889.883474 :RTO002: 2 39.812696 0.000000 34991.543414 35031.356110 :RTO003: 3 46.725633 0.000000 5093.991507 5140.717140 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687831 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778347 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802240 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687983 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241207 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000041 :DIS : CHARGE DISTANCE ( 0.0000169 for atom 1 spin 1) 0.0000127 :BIG check (qbig,qrms,qtot) 0.564D-05 0.960D-05 0.127D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 5.974909087952164E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19182 DISTAN 0.345D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.943D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.352D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Bounds 0.238D+00 0.200D+00 0.158D+00 0.158D+00 :DIRM : MEMORY 6/8 RESCALE 3.516 RED 0.257 PRED 0.231 NEXT 0.634 :INFO : DMIXM and Projections 0.158D+00 0.634D+00 :DIRP : |BROYD|= 0.152D-04 |PRATT|= 0.113D-04 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.389D-04 |PRATT|= 0.322D-04 ANGLE= 33.1 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.158 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778370 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802253 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687955 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241213 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72469238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.240 0.000 0.000 -225.240 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.240 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.240271540 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30396E+00 :EFG001: EFG = 0.80743 *10**21 V / m**2 V20 TOT/SRF= 0.69925 -0.04377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40371 0.00000 0.00000 -0.40371 0.00000 0.00000 0.00000 -0.40371 0.00000 0.00000 -0.40371 0.00000 0.00000 0.00000 0.80743 0.00000 0.00000 0.80743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92391 *10**21 V / m**2 V20 TOT/SRF= -1.66616 0.00578 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96196 0.00000 0.00000 0.96196 0.00000 0.00000 0.00000 0.96196 0.00000 0.00000 0.96196 0.00000 0.00000 0.00000 -1.92391 0.00000 0.00000 -1.92391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36256E+00 :EFG003: EFG = -1.12369 *10**21 V / m**2 V20 TOT/SRF= -0.97314 -0.03389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.56184 0.00000 0.00000 0.56184 0.00000 0.00000 0.00000 0.56184 0.00000 0.00000 0.56184 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.839578246 0.000000000 0.000000000 -965.839578246 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198665E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198665E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481369E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481369E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948903E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948903E-02 :DEN : DENSITY INTEGRAL = -6463.76082105 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11832 -0.11832 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72003 -0.11832 -0.60171 v5,v5c,v5x -0.72003 -0.11832 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69985 v5,v5c,v5x -1.54046 -0.84062 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 126 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 144 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 166 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 143 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401959 -3.6401959 -3.6334182 -3.6334182 -3.6279519 :EIG00006: -3.6264612 -2.1735080 -2.1733577 -2.1729602 -2.1729602 :EIG00011: -2.1728918 -2.1728918 -2.1723427 -2.1723145 -2.1718371 :EIG00016: -2.1717755 -1.8277854 -0.6217639 -0.6100077 -0.6100077 :EIG00021: -0.4977803 -0.3871253 0.0138118 0.0575484 0.0907975 :EIG00026: 0.0907975 0.1032855 0.1875329 0.1875329 0.2278449 :EIG00031: 0.2507267 0.2596345 0.3045682 0.3357944 0.3357944 :EIG00036: 0.5063288 0.5571400 0.5571400 0.6214874 0.6780437 :EIG00041: 0.7196030 0.7767834 0.7860599 0.8964820 0.8964820 :EIG00046: 0.9782689 1.0165216 1.1124545 1.1124545 1.1410202 :EIG00051: 1.1766162 1.1766162 1.2379831 1.2586943 1.3678213 :EIG00056: 1.3678213 1.3715279 1.3807181 1.4343578 1.6628034 :EIG00061: 1.6969455 1.7314360 1.7445737 1.7445737 1.8019286 :EIG00066: 1.8019286 1.8131192 1.8489483 1.9446423 1.9446423 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41770 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981140 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3369 0.0000 1.2708 1.1739 1.2089 2.3950 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9558 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.882051 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769642 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1726 0.0003 -2.1272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.942466 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724122 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084347 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06031852 1 5 9.27045854 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29368121 0.02235667 0.00160643 0.00175475 0.01231495 0.02235667 1.21994949 0.00062102 0.00131648 0.00092100 0.00160643 0.00062102 1.19726940 -0.00153394 0.03180614 0.00175475 0.00131648 -0.00153394 1.18306428 0.03225524 0.01231495 0.00092100 0.03180614 0.03225524 1.16635414 :NCOR 6.06007438 2 5 9.27009332 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29360127 -0.02247735 0.00175470 -0.00161998 0.01231693 -0.02247735 1.21994864 -0.00129393 0.00060868 -0.00092831 0.00175470 -0.00129393 1.18255113 0.00154550 0.03223583 -0.00161998 0.00060868 0.00154550 1.19762916 -0.03180129 0.01231693 -0.00092831 0.03223583 -0.03180129 1.16634419 # Ratio to renormalize= 1.000000032162 rho-rho_expected=-0.000002154825 :SUM : SUM OF EIGENVALUES = -92.023316825 :XSUM : SUM OF EIGENVALUES = -92.027757065 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542562740 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979565578 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590754227 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865670507 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345088365 # Tr(Sigma*G)/2= 69.8215926584 # Tr(Sigma*G)/2-Phidc= -70.5234957062 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3877554401 # Tr(log(-Gimp))= -27.0126098372 # Eimpurity= -94.2157170266 69.8215926584 :XEORB -4.73241315263 :EORB -10.3667635676 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536259780 Ry :2S 001: 2S -59.470001141 Ry :2PP001: 2P* -51.171246382 Ry :2P 001: 2P -50.253905439 Ry :3S 001: 3S -6.129461673 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.564080542 0.000000000 0.000000000 740.564080542 :1S 002: 1S -860.276433012 Ry :2S 002: 2S -108.409475058 Ry :2PP002: 2P* -96.765970291 Ry :2P 002: 2P -94.078695033 Ry :3S 002: 3S -13.166600001 Ry :3PP002: 3P* -9.255589687 Ry :3P 002: 3P -8.886550601 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070967438 Ry :2S 003: 2S -25.192605700 Ry :2PP003: 2P* -19.947851176 Ry :2P 003: 2P -19.735280356 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521460 0.000000 14883.362019 14889.883479 :RTO002: 2 39.812733 0.000000 34991.543400 35031.356133 :RTO003: 3 46.725625 0.000000 5093.991503 5140.717128 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742637 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778370 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802253 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687955 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241213 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000159 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000019 :DIS : CHARGE DISTANCE ( 0.0000159 for atom 1 spin 1) 0.0000106 :BIG check (qbig,qrms,qtot) 0.530D-05 0.833D-05 0.106D-04 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 2.643508205368152E-013 5 :PLANE: INTERSTITIAL TOTAL 11.19182 DISTAN 0.230D-04 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.752D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.350D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Bounds 0.200D+00 0.200D+00 0.451D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 3.495 RED 0.783 PRED 0.634 NEXT 0.222 :INFO : DMIXM and Projections 0.200D+00 0.222D+00 :DIRP : |BROYD|= 0.262D-04 |PRATT|= 0.944D-05 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 0.684D-04 |PRATT|= 0.319D-04 ANGLE= 34.9 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802291 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687906 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241219 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72469295 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.275 0.000 0.000 -225.275 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.275 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.275497704 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- K122.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30396E+00 :EFG001: EFG = 0.80697 *10**21 V / m**2 V20 TOT/SRF= 0.69886 -0.04377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.40349 0.00000 0.00000 -0.40349 0.00000 0.00000 0.00000 -0.40349 0.00000 0.00000 -0.40349 0.00000 0.00000 0.00000 0.80697 0.00000 0.00000 0.80697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92388 *10**21 V / m**2 V20 TOT/SRF= -1.66613 0.00577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.96194 0.00000 0.00000 0.96194 0.00000 0.00000 0.00000 0.96194 0.00000 0.00000 0.96194 0.00000 0.00000 0.00000 -1.92388 0.00000 0.00000 -1.92388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 K 1 VCOUL-ZERO = 0.36256E+00 :EFG003: EFG = -1.12372 *10**21 V / m**2 V20 TOT/SRF= -0.97317 -0.03389 V22 TOT/SRF= 0.00000 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 -1.12372 0.00000 0.00000 -1.12372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.971839393 0.000000000 0.000000000 -965.971839393 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198654E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198654E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481460E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481460E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948907E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948907E-02 :DEN : DENSITY INTEGRAL = -6463.76076986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11832 -0.11832 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72003 -0.11832 -0.60171 v5,v5c,v5x -0.72003 -0.11832 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69985 v5,v5c,v5x -1.54046 -0.84062 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705 ------- K122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 132 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 124 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 145 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 165 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM K 1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 145 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 143 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 713LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.6401953 -3.6401953 -3.6334176 -3.6334176 -3.6279501 :EIG00006: -3.6264595 -2.1735108 -2.1733605 -2.1729628 -2.1729628 :EIG00011: -2.1728944 -2.1728944 -2.1723455 -2.1723173 -2.1718397 :EIG00016: -2.1717781 -1.8277832 -0.6217622 -0.6100054 -0.6100054 :EIG00021: -0.4977823 -0.3871272 0.0138117 0.0575479 0.0907974 :EIG00026: 0.0907974 0.1032853 0.1875327 0.1875327 0.2278458 :EIG00031: 0.2507277 0.2596347 0.3045683 0.3357936 0.3357936 :EIG00036: 0.5063283 0.5571394 0.5571394 0.6214869 0.6780446 :EIG00041: 0.7196024 0.7767828 0.7860607 0.8964822 0.8964822 :EIG00046: 0.9782691 1.0165237 1.1124547 1.1124547 1.1410203 :EIG00051: 1.1766160 1.1766160 1.2379830 1.2586948 1.3678214 :EIG00056: 1.3678214 1.3715280 1.3807169 1.4343567 1.6628030 :EIG00061: 1.6969452 1.7314374 1.7445734 1.7445734 1.8019284 :EIG00066: 1.8019284 1.8131194 1.8489487 1.9446423 1.9446423 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- K122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :NLDA : NUMBER OF ELECTRONS = 67.000 :FLDA : F E R M I - ENERGY = 0.00000 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 67.000 :FER : F E R M I - ENERGY = 0.41770 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 12.981130 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4251 6.4709 6.0485 0.0291 2.1340 4.3369 0.0000 1.2708 1.1739 1.2089 2.3950 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.1006 -0.4533 6.0725 -3.5887 0.0928 -0.4312 0.0066 -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: 0.3245 0.0820 0.3984 0.1102 5.9558 0.2106 0.0225 0.1490 :VZZ001: EFG INSIDE SPHERE 1 = 0.882402 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.769650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1884 1.559710.0102 0.0092 0.5277 1.0320 0.0000 2.0021 2.0028 2.0004 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0742 -0.4098 0.0204 -0.4627 9.9575 -2.1727 0.0003 -2.1272 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.1141 0.1029 1.5393 0.1152 0.0526 0.1863 0.0089 0.2101 :VZZ002: EFG INSIDE SPHERE 2 = -1.942361 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.724121 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9858 5.6758 0.0584 0.0036 1.8943 3.7815 0.0000 0.0095 0.0148 0.0031 0.0310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9599 -1.8251 5.6030 -0.6160 0.0020 -0.3912 0.0002 -0.4266 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0259 0.1172 0.0728 0.1134 0.0565 0.1853 0.0034 0.1699 :VZZ003: EFG INSIDE SPHERE 3 = -1.084320 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 66.999998 :NCOR 6.06030758 1 5 9.27044196 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29367661 0.02235672 0.00160658 0.00175504 0.01231492 0.02235672 1.21994968 0.00062104 0.00131646 0.00092099 0.00160658 0.00062104 1.19726518 -0.00153376 0.03180616 0.00175504 0.00131646 -0.00153376 1.18306049 0.03225507 0.01231492 0.00092099 0.03180616 0.03225507 1.16635563 :NCOR 6.06006343 2 5 9.27007673 # nf, icix, dimension Tr((s_oo-Edc)*G) 1.29359668 -0.02247740 0.00175499 -0.00162013 0.01231690 -0.02247740 1.21994882 -0.00129391 0.00060869 -0.00092829 0.00175499 -0.00129391 1.18254733 0.00154532 0.03223567 -0.00162013 0.00060869 0.00154532 1.19762494 -0.03180132 0.01231690 -0.00092829 0.03223567 -0.03180132 1.16634567 # Ratio to renormalize= 1.000000032222 rho-rho_expected=-0.000002158843 :SUM : SUM OF EIGENVALUES = -92.023352888 :XSUM : SUM OF EIGENVALUES = -92.027793136 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G)+Tr(G(D-w*dD)) :ZSUM : SUM OF EIGENVALUES = -88.542604018 # Tr(log(G))-Tr(log(G_loc)) :WSUM : SUM OF EIGENVALUES = -89.979608693 # Tr(log(G))-Tr(log(G_loc))+Tr(G(D-w*dD)) :QSUM : SUM OF EIGENVALUES = -90.590788462 # Tr(log(G))-Tr(log(G_loc))+Tr((eimp+Vdc)G) :VSUM : SUM OF EIGENVALUES = -92.865707906 # Tr(log(G0)) ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 70.6186356585 = 25.1447043649 sum_i Sigma_oo(i)*n(i)/2= 75.600495784 *n/2= 75.6014806401 :EORB -0.73246476655 ---------- Eorb_imp.dat -------------- --- impurity 0 with degeneracy 2 --- # Phidc= 140.345088365 # Tr(Sigma*G)/2= 69.8215926584 # Tr(Sigma*G)/2-Phidc= -70.5234957062 # Tr(log(1+S*G))-Tr(log(G))+E_imp= -64.3877554401 # Tr(log(-Gimp))= -27.0126098372 # Eimpurity= -94.2157170266 69.8215926584 :XEORB -4.73241315263 :EORB -10.3667635676 ------- K122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.536258837 Ry :2S 001: 2S -59.469999906 Ry :2PP001: 2P* -51.171245188 Ry :2P 001: 2P -50.253904241 Ry :3S 001: 3S -6.129460615 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 740.644581635 0.000000000 0.000000000 740.644581635 :1S 002: 1S -860.276434016 Ry :2S 002: 2S -108.409476361 Ry :2PP002: 2P* -96.765971511 Ry :2P 002: 2P -94.078696264 Ry :3S 002: 3S -13.166602734 Ry :3PP002: 3P* -9.255592417 Ry :3P 002: 3P -8.886553353 Ry 3.ATOM K 1 4 CORE STATES :1S 003: 1S -258.070964262 Ry :2S 003: 2S -25.192602885 Ry :2PP003: 2P* -19.947848321 Ry :2P 003: 2P -19.735277503 Ry ------- K122.scfm -------- :CINT Core integral, Spin Up atom 1 11.99909828 :CINT Core integral, Spin Up atom 2 17.99914252 :CINT Core integral, Spin Up atom 3 9.99999996 DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.521460 0.000000 14883.362009 14889.883470 :RTO002: 2 39.812795 0.000000 34991.543364 35031.356159 :RTO003: 3 46.725617 0.000000 5093.991499 5140.717115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.7742692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802287 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687921 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241214 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 137.00000 136.99643 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.7778387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802291 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687906 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000027 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000027 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000006 :DIS : CHARGE DISTANCE ( 0.0000027 for atom 2 spin 1) 0.0000023 :BIG check (qbig,qrms,qtot) 0.911D-06 0.172D-05 0.227D-05 ****************************************************** * MULTISECANT MIXING VER3 OPTIONS * * Unpredicted Step Limit 0.100000 * * Regularization 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** 9.004377028593199E-015 5 :PLANE: INTERSTITIAL TOTAL 11.19182 DISTAN 0.424D-05 % :CHARG: CLM CHARGE TOTAL 4.44277 DISTAN 0.119D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.345D+01 0.100D+01 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Bounds 0.400D+00 0.200D+00 0.232D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.446 RED 0.161 PRED 0.222 NEXT 0.431 :INFO : DMIXM and Projections 0.200D+00 0.431D+00 :DIRP : |BROYD|= 0.300D-05 |PRATT|= 0.172D-05 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 0.754D-05 |PRATT|= 0.513D-05 ANGLE= 21.7 DEGREES :MIX : MSEC1 REGULARIZATION: 5.00E-04 GREED: 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.7778378 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9802293 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7687909 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.7241217 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 137.00000 137.00000 :ENE : ********** TOTAL ENERGY IN Ry = -15350.72468923 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 225.327 0.000 0.000 -225.327 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -225.327 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -225.327257758 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces